Supplementary Information
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1 Supplementary Information Design Principles for High H 2 Storage Using Chelation of Abundant Transition Metals in Covalent Organic Frameworks for bar at 298K Yohanes Pramudya 1,2, Jose L. Mendoza-Cortes 1,2 1 Department of Chemical and Biomedical Engineering, College of Engineering, Florida State University and Florida A&M, Tallahassee, FL Scientific Computing Department, Materials Science and Engineering Program, High Performance Material Institute, Condensed Matter Theory-National High Magnetic Field Laboratory, Florida State University, Tallahassee FL, 32310, USA. jmendozacortes@fsu.edu S1
2 Contents Page Title List of Contents S1 S3 List of Figures S4 1 Force Fields (FF) Fitting S5 2 Geometries of the Ligand Molecules S6 3 Theoretical Method for Surface Area and Pore Volume S7 4 Gravimetric Uptake Plots S8 5 Adsorption Isotherm Plots S9 6 Geometries of COFs S COF S COF S COF S COF S COF S COF S COF S Metalated COF-301 example: COF-301-CoCl S Metalated COF-322 example: COF-322-PdCl S Metalated COF-330 example: COF-330-PdCl S Metalated COF-333 example: COF-333-CoCl S Metalated COF-340 example: COF-340-PdCl S24 S2
3 6.13 Metalated COF-350 example: COF-350-PdCl S26 S3
4 List of Figures Page S1 Linkers are used for the force fields fitting parameters S5 S2 Chelated Tm in linkers used for the force field fitting parameters S5 S3 Different geometries of the transition metals Tm chelated by the ligands S6 S4 A solvent/probe (black circle) is rolled through the van der Waals Surface of molecule A and B to get the accessible surface S7 S5 Accessible surface area and pore volume of COF-301-CoCl S7 S6 Total gravimetric density of H 2 uptake (% weight) from GCMC results in the range of bar and 298 K S8 S7 Isosteric heat of H 2 uptake from GCMC results in the range of bar and 298 K. S9 S4
5 H2 in metalated COFs 1 Force Fields (FF) Fitting The force fields fitting using Morse potential is performed using the optimized/relaxed geometry from molecular Quantum Mechanics in DFT level using hybrid B3LYP-D3 in Amsterdam Density Functional (ADF) General Utilities Lattice Program (GULP) is used to get the force fields parameter of the transition metals (Co(II), Cu(II), Fe(II), Mn(II), and Ni(II) ) chelated in the ligands studied: (E)-N -benzylidene-benzohydrazide (BBH), (E)-2- ((phenylimino) methyl) phenol (PIP), (E)-N-(pyridin-2-ylmethylene) aniline (PIA), 2,2 -bipyridine (BPY), and phenanthroline (PHEN) (shown in Figure S1). O N N H BBH N N N N N N N PIP PIA HO BPY PHEN Figure S1: Linkers are used for the force fields fitting parameters where the chelation sites are shown in green circles. Figure S2: Chelated Tm in linkers used for the force field fitting parameters between Tm and molecule H2. Multiple H2 molecules represents the different distances between Tm and H2 S5
6 H2 in metalated COFs The scan of the H2 binding enthalpy H bind to ligands for different distances is presented in Figure S2. We only used the fitting for one molecule H2 interact with Tm in the ligands to get the fitting parameters between Tm and H2 molecules. 2 Geometries of the Ligand Molecules Some of the optimized geometries of the chelated Tm in ligands are presented in Figure S3. The shape of the geometry depends on the the coordination number, ionization states, and spins of the transition metals. Sqr Tbi Tet Spy Oct Pbi Figure S3: Different geometries of the transition metals Tm chelated by the ligands depend on the number of coordinations, ionization states, and spins. Square (Sqr) geometry is representated by CuCl2 in PIA, tetrahedral (Tet) by CoCl2 in PIP, square pyramidal (Spy) by CrCl3 in PIA, trigonal bipyramidal (Tbi) by ScCl3 in PIA, octahedral by TiCl4 in PIP, and pentagonal bipyramidal (Pbi) by VCl5 in PHEN. S6
7 3 Theoretical Method for Surface Area and Pore Volume The surface area and pore volume were estimated using accessible solvent algorithm. The algorithm consists of placing a solvent molecule (probe) through the pore and then backtracking the surface and pore volume from this placement. For the surface area and pore volume, Connolly algorithm was tested. The Connolly algorithm consists of a ball rolling through a van der Waals surface, and getting the pore and surface area from backtracking it (Figure S4). The solvent radius of 1.71 Å was used and the illustration is shown in Figure S5. The solid areas are the surface and accessible volume of the COFs. PROBE van der Waals Surface A B Accessible Surface Figure S4: A solvent/probe (black circle) is rolled through the van der Waals Surface of molecule A and B to get the accessible surface. Figure S5: Accessible surface area and pore volume of COF-301-CoCl 2 S7
8 4 Gravimetric Uptake Plots For each framework, the total gravimetric uptakes (weight %) are presented in Figure S6. Figure S6: Total gravimetric density of H 2 uptake (% weight) from GCMC results in the range of bar and 298 K. S8
9 5 Adsorption Isotherm Plots For each framework, the isosteric heat Q st values are represented in one plot and scaled to the maximum of each plot. The values of Q st which contain first row transition metal have similar trend except in COF-301. In COF-301-TmCl 2, the Q st does not drop significantly above 10 bar. In other COFs, the values drop between 30% - 50%. Ni(II), Co (II), and Fe (II) have very similar values coincide with the trend in the uptake followed by Cu(II) and Mn(II). Figure S7: Isosteric heat of H 2 uptake from GCMC results in the range of bar and 298 K. S9
10 6 Geometries of COFs Some of the relaxed periodic structures of the frameworks are presented which were obtained from periodic Quantum Mechanics(QM) calculation using VASP. For the metalated version, one example of the geometry is shown. 6.1 COF-300 data_cof-300 _symmetry_space_group_name_h-m I41/A _symmetry_int_tables_number 88 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 -x,-y+1/2,-z+1/4 x+1/2,y,-z+3/4 y,-x,-z -y+1/2,x+1/2,-z+1/2 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 -x+1/2,-y,-z+3/4 x,y+1/2,-z+1/4 y+1/2,-x+1/2,-z+1/2 -y,x,-z _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H9 H Uiso 1.00 H17 H Uiso 1.00 H25 H Uiso 1.00 H33 H Uiso 1.00 H41 H Uiso 1.00 H49 H Uiso 1.00 C1 C Uiso 1.00 C9 C Uiso 1.00 C17 C Uiso 1.00 S10
11 C25 C Uiso 1.00 C33 C Uiso 1.00 C41 C Uiso 1.00 C49 C Uiso 1.00 C57 C Uiso 1.00 C65 C Uiso 1.00 C73 C Uiso 1.00 N1 N Uiso 1.00 C81 C Uiso COF-320 data_cof-320 _symmetry_space_group_name_h-m I41/A _symmetry_int_tables_number 88 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 -x,-y+1/2,-z+1/4 x+1/2,y,-z+3/4 y,-x,-z -y+1/2,x+1/2,-z+1/2 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 -x+1/2,-y,-z+3/4 x,y+1/2,-z+1/4 y+1/2,-x+1/2,-z+1/2 -y,x,-z _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H9 H Uiso 1.00 H17 H Uiso 1.00 H25 H Uiso 1.00 H33 H Uiso 1.00 H41 H Uiso 1.00 H49 H Uiso 1.00 H57 H Uiso 1.00 H65 H Uiso 1.00 S11
12 C1 C Uiso 1.00 C9 C Uiso 1.00 C17 C Uiso 1.00 C25 C Uiso 1.00 C33 C Uiso 1.00 C41 C Uiso 1.00 C49 C Uiso 1.00 C57 C Uiso 1.00 C65 C Uiso 1.00 C73 C Uiso 1.00 C81 C Uiso 1.00 C89 C Uiso 1.00 C97 C Uiso 1.00 N1 N Uiso 1.00 C105 C Uiso COF-322 data_cof-322 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 S12
13 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 C89 C Uiso 1.00 C93 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 C97 C Uiso COF-330 data_cof330 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c S13
14 _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 H65 H Uiso 1.00 H69 H Uiso 1.00 H73 H Uiso 1.00 H77 H Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 C89 C Uiso 1.00 C93 C Uiso 1.00 C97 C Uiso 1.00 C101 C Uiso 1.00 N1 N Uiso 1.00 S14
15 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 Zn1 Zn Uiso 1.00 Cl1 Cl Uiso 1.00 Cl5 Cl Uiso 1.00 O1 O Uiso 1.00 O5 O Uiso 1.00 C105 C Uiso COF-333 data_cof-333 _symmetry_space_group_name_h-m I41/A _symmetry_int_tables_number 88 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 -x,-y+1/2,-z+1/4 x+1/2,y,-z+3/4 y,-x,-z -y+1/2,x+1/2,-z+1/2 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 -x+1/2,-y,-z+3/4 x,y+1/2,-z+1/4 y+1/2,-x+1/2,-z+1/2 -y,x,-z _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C Uiso 1.00 C9 C Uiso 1.00 C17 C Uiso 1.00 C25 C Uiso 1.00 C33 C Uiso 1.00 C41 C Uiso 1.00 C49 C Uiso 1.00 S15
16 C57 C Uiso 1.00 C65 C Uiso 1.00 C73 C Uiso 1.00 C81 C Uiso 1.00 C89 C Uiso 1.00 H1 H Uiso 1.00 H9 H Uiso 1.00 H17 H Uiso 1.00 H25 H Uiso 1.00 H33 H Uiso 1.00 H41 H Uiso 1.00 H49 H Uiso 1.00 H57 H Uiso 1.00 N1 N Uiso 1.00 N9 N Uiso 1.00 C97 C Uiso COF-340 data_cof-340 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 S16
17 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 H65 H Uiso 1.00 H69 H Uiso 1.00 H73 H Uiso 1.00 H77 H Uiso 1.00 H81 H Uiso 1.00 H85 H Uiso 1.00 H89 H Uiso 1.00 H93 H Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 C89 C Uiso 1.00 C93 C Uiso 1.00 C97 C Uiso 1.00 C101 C Uiso 1.00 C105 C Uiso 1.00 C109 C Uiso 1.00 C113 C Uiso 1.00 C117 C Uiso 1.00 C121 C Uiso 1.00 C125 C Uiso 1.00 C129 C Uiso 1.00 C133 C Uiso 1.00 C137 C Uiso 1.00 C141 C Uiso 1.00 C145 C Uiso 1.00 C149 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 C153 C Uiso 1.00 S17
18 6.7 COF-350 data_cof-350 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 O1 O Uiso 1.00 O5 O Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 S18
19 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 C89 C Uiso Metalated COF-301 example: COF-301-CoCl2 data_cof-301-cocl2 _symmetry_space_group_name_h-m I41/A _symmetry_int_tables_number 88 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 -x,-y+1/2,-z+1/4 x+1/2,y,-z+3/4 y,-x,-z -y+1/2,x+1/2,-z+1/2 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 -x+1/2,-y,-z+3/4 x,y+1/2,-z+1/4 y+1/2,-x+1/2,-z+1/2 -y,x,-z _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy S19
20 C1 C Uiso 1.00 C9 C Uiso 1.00 C17 C Uiso 1.00 C25 C Uiso 1.00 C33 C Uiso 1.00 C41 C Uiso 1.00 C49 C Uiso 1.00 C57 C Uiso 1.00 C65 C Uiso 1.00 C73 C Uiso 1.00 N1 N Uiso 1.00 H1 H Uiso 1.00 H9 H Uiso 1.00 H17 H Uiso 1.00 H25 H Uiso 1.00 H33 H Uiso 1.00 H41 H Uiso 1.00 H49 H Uiso 1.00 O1 O Uiso 1.00 Co1 Co Uiso 1.00 Cl1 Cl Uiso 1.00 Cl9 Cl Uiso 1.00 C81 C Uiso Metalated COF-322 example: COF-322-PdCl2 data_cof-322-pdcl2 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 S20
21 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 C89 C Uiso 1.00 C93 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 Pd1 Pd Uiso 1.00 Cl1 Cl Uiso 1.00 Cl5 Cl Uiso 1.00 C97 C Uiso Metalated COF-330 example: COF-330-PdCl2 data_cof-330-pdcl2 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 S21
22 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 C89 C Uiso 1.00 C93 C Uiso 1.00 S22
23 C97 C Uiso 1.00 C101 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 Pd1 Pd Uiso 1.00 Cl1 Cl Uiso 1.00 Cl5 Cl Uiso 1.00 C105 C Uiso Metalated COF-333 example: COF-333-CoCl2 data_cof-333-\ce{cocl2tetra} _symmetry_space_group_name_h-m I41/A _symmetry_int_tables_number 88 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 -x,-y+1/2,-z+1/4 x+1/2,y,-z+3/4 y,-x,-z -y+1/2,x+1/2,-z+1/2 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 -x+1/2,-y,-z+3/4 x,y+1/2,-z+1/4 y+1/2,-x+1/2,-z+1/2 -y,x,-z _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H9 H Uiso 1.00 H17 H Uiso 1.00 H25 H Uiso 1.00 H33 H Uiso 1.00 H41 H Uiso 1.00 H49 H Uiso 1.00 S23
24 H57 H Uiso 1.00 C1 C Uiso 1.00 C9 C Uiso 1.00 C17 C Uiso 1.00 C25 C Uiso 1.00 C33 C Uiso 1.00 C41 C Uiso 1.00 C49 C Uiso 1.00 C57 C Uiso 1.00 C65 C Uiso 1.00 C73 C Uiso 1.00 C81 C Uiso 1.00 C89 C Uiso 1.00 N1 N Uiso 1.00 N9 N Uiso 1.00 Co1 Co Uiso 1.00 Cl1 Cl Uiso 1.00 Cl9 Cl Uiso 1.00 C97 C Uiso Metalated COF-340 example: COF-340-PdCl2 data_cof340-pdcl2_c5 _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 S24
25 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 H65 H Uiso 1.00 H69 H Uiso 1.00 H73 H Uiso 1.00 H77 H Uiso 1.00 H81 H Uiso 1.00 H85 H Uiso 1.00 H89 H Uiso 1.00 H93 H Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 C89 C Uiso 1.00 C93 C Uiso 1.00 C97 C Uiso 1.00 C101 C Uiso 1.00 C105 C Uiso 1.00 C109 C Uiso 1.00 C113 C Uiso 1.00 C117 C Uiso 1.00 C121 C Uiso 1.00 C125 C Uiso 1.00 C129 C Uiso 1.00 C133 C Uiso 1.00 C137 C Uiso 1.00 C141 C Uiso 1.00 C145 C Uiso 1.00 C149 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 S25
26 Pd1 Pd Uiso 1.00 Cl1 Cl Uiso 1.00 Cl5 Cl Uiso 1.00 C153 C Uiso Metalated COF-350 example: COF-350-PdCl2 data_cof-350-pdcl2- _symmetry_space_group_name_h-m I41 _symmetry_int_tables_number 80 _symmetry_cell_setting tetragonal _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy H1 H Uiso 1.00 H5 H Uiso 1.00 H9 H Uiso 1.00 H13 H Uiso 1.00 H17 H Uiso 1.00 H21 H Uiso 1.00 H25 H Uiso 1.00 H29 H Uiso 1.00 H33 H Uiso 1.00 H37 H Uiso 1.00 H41 H Uiso 1.00 H45 H Uiso 1.00 H49 H Uiso 1.00 H53 H Uiso 1.00 H57 H Uiso 1.00 H61 H Uiso 1.00 O1 O Uiso 1.00 O5 O Uiso 1.00 C1 C Uiso 1.00 C5 C Uiso 1.00 C9 C Uiso 1.00 S26
27 C13 C Uiso 1.00 C17 C Uiso 1.00 C21 C Uiso 1.00 C25 C Uiso 1.00 C29 C Uiso 1.00 C33 C Uiso 1.00 C37 C Uiso 1.00 C41 C Uiso 1.00 C45 C Uiso 1.00 C49 C Uiso 1.00 C53 C Uiso 1.00 C57 C Uiso 1.00 C61 C Uiso 1.00 C65 C Uiso 1.00 C69 C Uiso 1.00 C73 C Uiso 1.00 C77 C Uiso 1.00 C81 C Uiso 1.00 C85 C Uiso 1.00 N1 N Uiso 1.00 N5 N Uiso 1.00 N9 N Uiso 1.00 N13 N Uiso 1.00 Pd1 Pd Uiso 1.00 Pd5 Pd Uiso 1.00 Cl1 Cl Uiso 1.00 Cl5 Cl Uiso 1.00 Cl9 Cl Uiso 1.00 Cl13 Cl Uiso 1.00 C89 C Uiso 1.00 S27
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