AUSTRALIAN JOURNAL OF CHEMISTRY
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1 Publishing AUSTRALIAN JOURNAL OF CHEMISTRY AN INTERNATIONAL JOURNAL FOR CHEMICAL SCIENCE publishing research papers from all fields of chemical science, including synthesis, structure, new materials, macromolecules, supramolecular chemistry, biological chemistry, nanotechnology, surface chemistry, and analytical techniques. Volume 55, 2002 CSIRO 2002 All enquiries and manuscripts should be directed to: Dr Alison Green n Journal of Chemistry an International Journal for Chemical Science CSIRO PUBLISHING PO Box 1139 (150 Oxford St) Collingwood, Vic. 3066, Telephone: Fax: publishing.ajc@csiro.au Published by CSIRO PUBLISHING for CSIRO and the n Academy of Science
2 /CH02065_AC CSIRO 2002 Accessory Publication: Aust. J. Chem., 2002, 55(5), data_mndca2h2o2me4pyz2 _audit_creation_method SHELXL-97 _chemical_name_systematic? _chemical_name_common? _chemical_melting_point? _chemical_formula_moiety? _chemical_formula_sum C20 H28 Mn N10 O2 _chemical_formula_weight _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C H H N N O O Mn Mn _symmetry_cell_setting Triclinic _symmetry_space_group_name_h-m P-1 _symmetry_equiv_pos_as_xyz x, y, z -x, -y, -z _cell_length_a (4) _cell_length_b (6) _cell_length_c (6) _cell_angle_alpha (3) _cell_angle_beta (3) _cell_angle_gamma (3) _cell_volume (6) _cell_formula_units_z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used? _cell_measurement_theta_min? _cell_measurement_theta_max? _exptl_crystal_description plate
3 _exptl_crystal_colour colourless _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min _exptl_crystal_density_meas? _exptl_crystal_density_diffrn _exptl_crystal_density_method not measured _exptl_crystal_f_ _exptl_absorpt_coefficient_mu _exptl_absorpt_correction_type none _exptl_absorpt_correction_t_min? _exptl_absorpt_correction_t_max? _exptl_absorpt_process_details? _exptl_special_details? _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength _diffrn_radiation_type MoK\a _diffrn_radiation_source fine-focus sealed tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Nonius KappaCCD _diffrn_measurement_method phi scans _diffrn_detector_area_resol_mean? _diffrn_standards_number? _diffrn_standards_interval_count? _diffrn_standards_interval_time? _diffrn_standards_decay_%? _diffrn_reflns_number 9078 _diffrn_reflns_av_r_equivalents _diffrn_reflns_av_sigmai/neti _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max _reflns_number_total 2940 _reflns_number_gt 2486 _reflns_threshold_expression >2sigma(I) _computing_data_collection? _computing_cell_refinement? _computing_data_reduction? _computing_structure_solution SHELXS-97 (Sheldrick, 1990) _computing_structure_refinement SHELXL-97 (Sheldrick, 1997) _computing_molecular_graphics? _computing_publication_material? _refine_special_details Refinement of F^2^ against ALL reflections. The weighted R-factor wr and
4 goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details calc w=1/[\s^2^(fo^2^)+(0.0686p)^2^ p] where P=(Fo^2^+2Fc^2^)/3 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef? _refine_ls_number_reflns 2940 _refine_ls_number_parameters 159 _refine_ls_number_restraints 0 _refine_ls_r_factor_all _refine_ls_r_factor_gt _refine_ls_wr_factor_ref _refine_ls_wr_factor_gt _refine_ls_goodness_of_fit_ref _refine_ls_restrained_s_all _refine_ls_shift/su_max _refine_ls_shift/su_mean _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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn (3) Uani 1 2 d S.. O1 O (5) (6) (4) (9) Uani 1 1 d... H1 H (13) 0.527(11) 0.751(9) 0.08(3) Uiso 1 1 d... H2 H (10) 0.536(8) 0.739(7) 0.048(19) Uiso 1 1 d... N1 N (5) (5) (4) (9) Uani 1 1 d... C1 C (6) (5) (5) (9) Uani 1 1 d... N2 N (5) (5) (5) (10) Uani 1 1 d... C2 C (6) (5) (5) (9) Uani 1 1 d... N3 N (5) (5) (5) (9) Uani 1 1 d... N4 N (5) (5) (4) (8) Uani 1 1 d... C3 C (6) (6) (5) (9) Uani 1 1 d... C4 C (6) (6) (5) (9) Uani 1 1 d...
5 N5 N (5) (5) (4) (8) Uani 1 1 d... C5 C (6) (6) (4) (9) Uani 1 1 d... C6 C (6) (6) (5) (9) Uani 1 1 d... C7 C (7) (6) (6) (11) Uani 1 1 d... H7A H Uiso 1 1 calc R.. H7B H Uiso 1 1 calc R.. H7C H Uiso 1 1 calc R.. C8 C (7) (6) (5) (11) Uani 1 1 d... H8A H Uiso 1 1 calc R.. H8B H Uiso 1 1 calc R.. H8C H Uiso 1 1 calc R.. C9 C (7) (6) (5) (10) Uani 1 1 d... H9A H Uiso 1 1 calc R.. H9B H Uiso 1 1 calc R.. H9C H Uiso 1 1 calc R.. C10 C (8) (7) (6) (12) Uani 1 1 d... H10A H Uiso 1 1 calc R.. H10B H Uiso 1 1 calc R.. H10C H Uiso 1 1 calc R.. _atom_site_aniso_label _atom_site_aniso_u_11 _atom_site_aniso_u_22 _atom_site_aniso_u_33 _atom_site_aniso_u_23 _atom_site_aniso_u_13 _atom_site_aniso_u_12 Mn (4) (5) (5) (4) (3) (3) O (17) 0.066(3) (19) (19) (15) (18) N (18) 0.029(2) 0.038(2) (17) (16) (16) C (19) 0.019(2) 0.030(2) (17) (16) (16) N (18) (19) 0.058(3) (18) (18) (15) C (2) 0.019(2) 0.033(2) (18) (17) (17) N (18) 0.027(2) 0.044(2) (18) (16) (16) N (18) 0.029(2) 0.038(2) (17) (16) (16) C (2) 0.022(2) 0.025(2) (17) (16) (17) C (2) 0.024(2) 0.023(2) (17) (16) (17) N (17) (19) (18) (15) (14) (15) C (2) 0.025(2) (19) (17) (15) (17) C (2) 0.025(2) 0.022(2) (17) (16) (18) C (2) 0.027(2) 0.038(3) (2) (2) (19) C (3) 0.029(2) 0.038(3) (2) 0.007(2) (2) C (2) 0.026(2) 0.027(2) (19) (19) (19) C (3) 0.031(3) 0.041(3) 0.002(2) (2) (2) _geom_special_details All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
6 _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O (4) 2_466? Mn1 O (4).? Mn1 N (4).? Mn1 N (4) 2_466? Mn1 N (4) 1_455? Mn1 N (4) 2_566? O1 H1 0.84(9).? O1 H2 0.79(7).? N1 C (6).? C1 N (6).? N2 C (6).? C2 N (6).? N3 Mn (4) 1_655? N4 C (6).? N4 C (6).? C3 C (6).? C3 C (6).? C4 N (6).? C4 C (6).? N5 C (6).? C5 C (6).? C5 C (6).? C6 C (6).? _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn1 O (1) 2_466.? O1 Mn1 N (15) 2_466.? O1 Mn1 N (15)..? O1 Mn1 N (15) 2_466 2_466? O1 Mn1 N (15). 2_466? N1 Mn1 N (1). 2_466? O1 Mn1 N (15) 2_466 1_455? O1 Mn1 N (15). 1_455? N1 Mn1 N (14). 1_455? N1 Mn1 N (14) 2_466 1_455? O1 Mn1 N (15) 2_466 2_566? O1 Mn1 N (15). 2_566? N1 Mn1 N (14). 2_566? N1 Mn1 N (14) 2_466 2_566? N3 Mn1 N (2) 1_455 2_566? H1 O1 H2 109(7)..? H1 O1 Mn1 125(5)..? H2 O1 Mn1 125(5)..? C1 N1 Mn (4)..? N1 C1 N (5)..?
7 C1 N2 C (4)..? N3 C2 N (5)..? C2 N3 Mn (4). 1_655? C6 N4 C (4)..? N4 C3 C (4)..? N4 C3 C (4)..? C4 C3 C (4)..? N5 C4 C (4)..? N5 C4 C (4)..? C3 C4 C (4)..? C5 N5 C (4)..? N5 C5 C (4)..? N5 C5 C (4)..? C6 C5 C (4)..? N4 C6 C (4)..? N4 C6 C (4)..? C5 C6 C (4)..? _geom_hbond_atom_site_label_d _geom_hbond_atom_site_label_h _geom_hbond_atom_site_label_a _geom_hbond_distance_dh _geom_hbond_distance_ha _geom_hbond_distance_da _geom_hbond_angle_dha _geom_hbond_site_symmetry_a _geom_hbond_publ_flag # # Short contacts # ===== ======== # # D H A D-H H...A D...A D-H...A symm publ # O1 H1 N4 0.84(9) 1.98(10) 2.801(5) 169(8) 1_555 no O1 H2 N5 0.79(7) 2.00(7) 2.770(5) 166(7) 1_455 NO _diffrn_measured_fraction_theta_max _diffrn_reflns_theta_full _diffrn_measured_fraction_theta_full _refine_diff_density_max _refine_diff_density_min _refine_diff_density_rms _publ_contact_author Dr. Stuart R. Batten AUSTRALIA _publ_contact_author_phone _publ_contact_author_fax _publ_contact_author_
8 _publ_author_name _publ_author_address Kutasi, Anna M. Batten, Stuart R. Harris, Alexander R. Moubaraki, Boujemaa Murray, Keith S. _publ_section_title Structural and Magnetic Properties of the Coordination Polymer Mn(dca)2(H2O)2.2Me4pyz, dca = Dicyanamide (N(CN)2-), Me4pyz = Tetramethylpyrazine #=END OF CIF
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