# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address 'Dirk Volkmer' Denysenko D.Denysenko Tamas T.Werner Maciej M.Grzywa ; Institute of Physics, Chair of Solid State and Material Science Augsburg University Universitaetsstrasse 1, D-86135 Augsburg, Germany ; A.Puls Puls V.Hagen Volker G.Eickerling ; Rubokat GmbH D-44801 Bochum Germany ; J.Jelic Eickerling K.Reuter Jelena _publ_contact_author_address ; Institute of Physics, Chair of Solid State and Material Science Augsburg University Universitaetsstrasse 1, D-86135 Augsburg, Germany ; _publ_contact_author_email dirk.volkmer@uni-ulm.de _publ_contact_author_fax '+49 (0)821 598 5955' _publ_contact_author_phone '+49 (0)821 598 3006' #TrackingRef '- Co-MFU-4l.cif' _publ_contact_author_name 'Professor Dirk Volkmer' _publ_section_title ; Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge)' ; data_Co-MFU-4l _database_code_depnum_ccdc_archive 'CCDC 847582' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C36 H12 Cl4 Co4 N18 O6 Zn1' _chemical_formula_sum 'C36 H12 Cl4 Co4 N18 O6 Zn1' _chemical_formula_weight 1235.5 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.018 0.009 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cl 0.364 0.702 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.031 0.018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.049 0.032 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn -1.549 0.678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Co -2.365 3.614 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_space_group_name_Hall '-F 4;2;3' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,-z 14 -y,-x,-z 15 y,-x,z 16 -y,x,z 17 x,z,-y 18 -x,z,y 19 -x,-z,-y 20 x,-z,y 21 z,y,-x 22 z,-y,x 23 -z,y,x 24 -z,-y,-x 25 -x,-y,-z 26 x,y,-z 27 x,-y,z 28 -x,y,z 29 -z,-x,-y 30 -z,x,y 31 z,x,-y 32 z,-x,y 33 -y,-z,-x 34 y,-z,x 35 -y,z,x 36 y,z,-x 37 -y,-x,z 38 y,x,z 39 -y,x,-z 40 y,-x,-z 41 -x,-z,y 42 x,-z,-y 43 x,z,y 44 -x,z,-y 45 -z,-y,x 46 -z,y,-x 47 z,-y,-x 48 z,y,x 49 x,y+1/2,z+1/2 50 -x,-y+1/2,z+1/2 51 -x,y+1/2,-z+1/2 52 x,-y+1/2,-z+1/2 53 z,x+1/2,y+1/2 54 z,-x+1/2,-y+1/2 55 -z,-x+1/2,y+1/2 56 -z,x+1/2,-y+1/2 57 y,z+1/2,x+1/2 58 -y,z+1/2,-x+1/2 59 y,-z+1/2,-x+1/2 60 -y,-z+1/2,x+1/2 61 y,x+1/2,-z+1/2 62 -y,-x+1/2,-z+1/2 63 y,-x+1/2,z+1/2 64 -y,x+1/2,z+1/2 65 x,z+1/2,-y+1/2 66 -x,z+1/2,y+1/2 67 -x,-z+1/2,-y+1/2 68 x,-z+1/2,y+1/2 69 z,y+1/2,-x+1/2 70 z,-y+1/2,x+1/2 71 -z,y+1/2,x+1/2 72 -z,-y+1/2,-x+1/2 73 -x,-y+1/2,-z+1/2 74 x,y+1/2,-z+1/2 75 x,-y+1/2,z+1/2 76 -x,y+1/2,z+1/2 77 -z,-x+1/2,-y+1/2 78 -z,x+1/2,y+1/2 79 z,x+1/2,-y+1/2 80 z,-x+1/2,y+1/2 81 -y,-z+1/2,-x+1/2 82 y,-z+1/2,x+1/2 83 -y,z+1/2,x+1/2 84 y,z+1/2,-x+1/2 85 -y,-x+1/2,z+1/2 86 y,x+1/2,z+1/2 87 -y,x+1/2,-z+1/2 88 y,-x+1/2,-z+1/2 89 -x,-z+1/2,y+1/2 90 x,-z+1/2,-y+1/2 91 x,z+1/2,y+1/2 92 -x,z+1/2,-y+1/2 93 -z,-y+1/2,x+1/2 94 -z,y+1/2,-x+1/2 95 z,-y+1/2,-x+1/2 96 z,y+1/2,x+1/2 97 x+1/2,y,z+1/2 98 -x+1/2,-y,z+1/2 99 -x+1/2,y,-z+1/2 100 x+1/2,-y,-z+1/2 101 z+1/2,x,y+1/2 102 z+1/2,-x,-y+1/2 103 -z+1/2,-x,y+1/2 104 -z+1/2,x,-y+1/2 105 y+1/2,z,x+1/2 106 -y+1/2,z,-x+1/2 107 y+1/2,-z,-x+1/2 108 -y+1/2,-z,x+1/2 109 y+1/2,x,-z+1/2 110 -y+1/2,-x,-z+1/2 111 y+1/2,-x,z+1/2 112 -y+1/2,x,z+1/2 113 x+1/2,z,-y+1/2 114 -x+1/2,z,y+1/2 115 -x+1/2,-z,-y+1/2 116 x+1/2,-z,y+1/2 117 z+1/2,y,-x+1/2 118 z+1/2,-y,x+1/2 119 -z+1/2,y,x+1/2 120 -z+1/2,-y,-x+1/2 121 -x+1/2,-y,-z+1/2 122 x+1/2,y,-z+1/2 123 x+1/2,-y,z+1/2 124 -x+1/2,y,z+1/2 125 -z+1/2,-x,-y+1/2 126 -z+1/2,x,y+1/2 127 z+1/2,x,-y+1/2 128 z+1/2,-x,y+1/2 129 -y+1/2,-z,-x+1/2 130 y+1/2,-z,x+1/2 131 -y+1/2,z,x+1/2 132 y+1/2,z,-x+1/2 133 -y+1/2,-x,z+1/2 134 y+1/2,x,z+1/2 135 -y+1/2,x,-z+1/2 136 y+1/2,-x,-z+1/2 137 -x+1/2,-z,y+1/2 138 x+1/2,-z,-y+1/2 139 x+1/2,z,y+1/2 140 -x+1/2,z,-y+1/2 141 -z+1/2,-y,x+1/2 142 -z+1/2,y,-x+1/2 143 z+1/2,-y,-x+1/2 144 z+1/2,y,x+1/2 145 x+1/2,y+1/2,z 146 -x+1/2,-y+1/2,z 147 -x+1/2,y+1/2,-z 148 x+1/2,-y+1/2,-z 149 z+1/2,x+1/2,y 150 z+1/2,-x+1/2,-y 151 -z+1/2,-x+1/2,y 152 -z+1/2,x+1/2,-y 153 y+1/2,z+1/2,x 154 -y+1/2,z+1/2,-x 155 y+1/2,-z+1/2,-x 156 -y+1/2,-z+1/2,x 157 y+1/2,x+1/2,-z 158 -y+1/2,-x+1/2,-z 159 y+1/2,-x+1/2,z 160 -y+1/2,x+1/2,z 161 x+1/2,z+1/2,-y 162 -x+1/2,z+1/2,y 163 -x+1/2,-z+1/2,-y 164 x+1/2,-z+1/2,y 165 z+1/2,y+1/2,-x 166 z+1/2,-y+1/2,x 167 -z+1/2,y+1/2,x 168 -z+1/2,-y+1/2,-x 169 -x+1/2,-y+1/2,-z 170 x+1/2,y+1/2,-z 171 x+1/2,-y+1/2,z 172 -x+1/2,y+1/2,z 173 -z+1/2,-x+1/2,-y 174 -z+1/2,x+1/2,y 175 z+1/2,x+1/2,-y 176 z+1/2,-x+1/2,y 177 -y+1/2,-z+1/2,-x 178 y+1/2,-z+1/2,x 179 -y+1/2,z+1/2,x 180 y+1/2,z+1/2,-x 181 -y+1/2,-x+1/2,z 182 y+1/2,x+1/2,z 183 -y+1/2,x+1/2,-z 184 y+1/2,-x+1/2,-z 185 -x+1/2,-z+1/2,y 186 x+1/2,-z+1/2,-y 187 x+1/2,z+1/2,y 188 -x+1/2,z+1/2,-y 189 -z+1/2,-y+1/2,x 190 -z+1/2,y+1/2,-x 191 z+1/2,-y+1/2,-x 192 z+1/2,y+1/2,x _cell_length_a 30.9950(7) _cell_length_b 30.9950(7) _cell_length_c 30.9950(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 29776.6(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'microcrystalline powder' _exptl_crystal_colour 'dark green' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.551 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4768 _exptl_absorpt_coefficient_mu 4.434 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.5418 _diffrn_source X-ray _diffrn_source_target Cu _diffrn_source_type 'fine-focus sealed tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_monochromator germanium _diffrn_measurement_device_type 'STOE STADI P' _diffrn_detector 'Meteor 1D' _diffrn_detector_type PSD _pd_meas_number_of_points 4300 _pd_meas_2theta_range_min 4.020 _pd_meas_2theta_range_max 90.000 _pd_meas_2theta_range_inc 0.02 _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '15 Legendre polynoms' _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_prof_R_factor 0.0137 _pd_proc_ls_prof_wR_factor 0.0224 _pd_proc_ls_prof_wR_expected 0.0435 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0706 _refine_ls_wR_factor_gt 0.0608 _refine_ls_R_factor_all 0.0932 _refine_ls_wR_factor_ref 0.0807 _refine_ls_number_parameters 18 _refine_ls_number_restraints 6 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0287 _refine_ls_shift/su_mean 0.0035 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 4.02 _pd_proc_2theta_range_max 90 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? _computing_data_collection 'Diffractometer software' _computing_cell_refinement PROSZKI _computing_structure_solution ? _computing_structure_refinement Jana2006 _computing_molecular_graphics 'Mercury 2.3' _computing_publication_material Jana2006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co2 Co 0.3185(3) 0.3185(3) 0.181542 Uiso 0.013(6) 32 1 d . . . Cl1 Cl 0.356(2) 0.356(2) 0.144361 Uiso 0.05(2) 32 1 d . . . N1 N 0.3399(3) 0.2752(2) 0.224812 Uiso 0.018(10) 96 1 d . . . C1 C 0.38267(10) 0.2665(3) 0.233457 Uiso 0.047(15) 96 1 d . . . N2 N 0.3146(6) 0.25 0.25 Uiso 0.018(10) 48 1 d . . . C2 C 0.4215(2) 0.2826(2) 0.217351 Uiso 0.047(15) 96 1 d . . . C3 C 0.4612(2) 0.2669(2) 0.233142 Uiso 0.047(15) 96 1 d . . . O1 O 0.5 0.2834(4) 0.216589 Uiso 0.04(3) 48 1 d . . . Zn1 Zn 0.25 0.25 0.25 Uiso 0.04(2) 8 1 d . . . H1 H 0.421274 0.303866 0.196134 Uiso 0.038 96 1 d . . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co2 Cl1 . . 2.00(5) yes Co2 N1 . . 2.009(9) yes Co2 N1 . 104_555 2.009(9) yes Co2 N1 . 59_555 2.009(10) yes N1 N1 . 52_555 2.208(6) yes N1 N1 . 104_555 2.835(10) yes N1 N1 . 59_555 2.835(10) yes N1 C1 . . 1.380(10) yes N1 C1 . 52_555 2.260(9) yes N1 N2 . . 1.355(13) yes N1 C2 . . 2.552(11) yes N1 Zn1 . . 2.996(9) yes C1 C1 . 52_555 1.450(9) yes C1 N2 . . 2.232(18) yes C1 C2 . . 1.396(7) yes C1 C2 . 52_555 2.470(8) yes C1 C3 . . 2.433(7) yes C1 C3 . 52_555 2.839(7) yes N2 N2 . 5_555 2.830(19) yes N2 N2 . 54_555 2.830(19) yes N2 N2 . 9_555 2.830(19) yes N2 N2 . 106_555 2.830(19) yes N2 Zn1 . . 2.001(19) yes C2 C2 . 52_555 2.862(6) yes C2 C3 . . 1.410(8) yes C2 O1 . . 2.432(6) yes C3 C3 . 52_555 1.478(6) yes C3 C3 . 18_655 2.826(8) yes C3 C3 . 67_655 2.408(9) yes C3 O1 . . 1.406(7) yes C3 O1 . 52_555 2.511(9) yes O1 O1 . 52_555 2.929(12) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 Co2 N1 . . . 125.4(17) yes Cl1 Co2 N1 . . 104_555 125.4(17) yes Cl1 Co2 N1 . . 59_555 125.4(11) yes Cl1 Co2 C1 . . . 103.6(17) yes Cl1 Co2 C1 . . 104_555 103.6(17) yes Cl1 Co2 C1 . . 59_555 103.6(10) yes Cl1 Co2 N2 . . . 147.0(17) yes Cl1 Co2 N2 . . 5_555 147.0(17) yes Cl1 Co2 N2 . . 106_555 147.0(11) yes N1 Co2 N1 . . 104_555 89.7(3) yes N1 Co2 N1 . . 59_555 89.7(5) yes N1 Co2 C1 . . . 21.9(3) yes N1 Co2 C1 . . 104_555 105.1(2) yes N1 Co2 C1 . . 59_555 105.1(4) yes N1 Co2 N2 . . . 21.6(4) yes N1 Co2 N2 . . 5_555 74.6(4) yes N1 Co2 N2 . . 106_555 74.6(4) yes N1 Co2 N1 104_555 . 59_555 89.7(5) yes N1 Co2 C1 104_555 . . 105.1(2) yes N1 Co2 C1 104_555 . 104_555 21.9(3) yes N1 Co2 C1 104_555 . 59_555 105.1(4) yes N1 Co2 N2 104_555 . . 74.6(4) yes N1 Co2 N2 104_555 . 5_555 21.6(4) yes N1 Co2 N2 104_555 . 106_555 74.6(4) yes N1 Co2 C1 59_555 . . 105.1(4) yes N1 Co2 C1 59_555 . 104_555 105.1(4) yes N1 Co2 C1 59_555 . 59_555 21.9(3) yes N1 Co2 N2 59_555 . . 74.6(4) yes N1 Co2 N2 59_555 . 5_555 74.6(4) yes N1 Co2 N2 59_555 . 106_555 21.6(4) yes C1 Co2 C1 . . 104_555 114.68(18) yes C1 Co2 C1 . . 59_555 114.7(3) yes C1 Co2 N2 . . . 43.5(4) yes C1 Co2 N2 . . 5_555 93.9(2) yes C1 Co2 N2 . . 106_555 93.9(3) yes C1 Co2 C1 104_555 . 59_555 114.7(3) yes C1 Co2 N2 104_555 . . 93.9(3) yes C1 Co2 N2 104_555 . 5_555 43.5(4) yes C1 Co2 N2 104_555 . 106_555 93.9(3) yes C1 Co2 N2 59_555 . . 93.9(3) yes C1 Co2 N2 59_555 . 5_555 93.9(3) yes C1 Co2 N2 59_555 . 106_555 43.5(4) yes N2 Co2 N2 . . 5_555 56.2(4) yes N2 Co2 N2 . . 106_555 56.2(4) yes N2 Co2 N2 5_555 . 106_555 56.2(4) yes Co2 N1 N1 . . 52_555 160.7(6) yes Co2 N1 N1 . . 104_555 45.1(3) yes Co2 N1 N1 . . 59_555 45.1(3) yes Co2 N1 C1 . . . 125.2(6) yes Co2 N1 C1 . . 52_555 163.3(5) yes Co2 N1 N2 . . . 125.3(9) yes Co2 N1 N2 . . 5_555 67.3(4) yes Co2 N1 N2 . . 106_555 67.3(4) yes Co2 N1 C2 . . . 101.9(4) yes Co2 N1 Zn1 . . . 92.3(4) yes N1 N1 N1 52_555 . 104_555 120.0(4) yes N1 N1 N1 52_555 . 59_555 120.0(4) yes N1 N1 C1 52_555 . . 74.1(4) yes N1 N1 N2 52_555 . 5_555 95.7(4) yes N1 N1 N2 52_555 . 106_555 95.7(4) yes N1 N1 C2 52_555 . . 97.4(4) yes N1 N1 Zn1 52_555 . . 68.4(3) yes N1 N1 N1 104_555 . 59_555 60.0(2) yes N1 N1 C1 104_555 . . 144.8(5) yes N1 N1 C1 104_555 . 52_555 145.07(19) yes N1 N1 N2 104_555 . . 89.9(7) yes N1 N1 N2 104_555 . 106_555 63.2(2) yes N1 N1 C2 104_555 . . 129.6(3) yes N1 N1 Zn1 104_555 . . 61.8(2) yes N1 N1 C1 59_555 . . 144.8(3) yes N1 N1 C1 59_555 . 52_555 145.1(3) yes N1 N1 N2 59_555 . . 89.9(7) yes N1 N1 N2 59_555 . 5_555 63.2(2) yes N1 N1 C2 59_555 . . 129.6(2) yes N1 N1 Zn1 59_555 . . 61.8(2) yes C1 N1 N2 . . . 109.5(8) yes C1 N1 N2 . . 5_555 151.7(3) yes C1 N1 N2 . . 106_555 151.7(5) yes C1 N1 Zn1 . . . 142.4(4) yes C1 N1 N2 52_555 . . 71.4(7) yes C1 N1 N2 52_555 . 5_555 126.9(2) yes C1 N1 N2 52_555 . 106_555 126.9(3) yes C1 N1 C2 52_555 . . 61.4(3) yes C1 N1 Zn1 52_555 . . 104.3(2) yes N2 N1 N2 . . 5_555 64.3(7) yes N2 N1 N2 . . 106_555 64.3(7) yes N2 N1 C2 . . . 132.8(8) yes N2 N1 N2 5_555 . 106_555 53.6(3) yes N2 N1 C2 5_555 . . 150.1(4) yes N2 N1 C2 106_555 . . 150.1(3) yes C2 N1 Zn1 . . . 165.7(2) yes Co2 C1 N1 . . 52_555 102.9(3) yes Co2 C1 C1 . . 52_555 138.83(18) yes Co2 C1 N2 . . . 67.8(2) yes Co2 C1 C2 . . . 100.8(4) yes N1 C1 N1 . . 52_555 70.0(3) yes N1 C1 C1 . . 52_555 105.9(3) yes N1 C1 C2 . . . 133.7(6) yes N1 C1 C1 52_555 . 52_555 35.9(2) yes N1 C1 C2 52_555 . . 156.3(4) yes C1 C1 N2 52_555 . . 71.0(2) yes C1 C1 C2 52_555 . . 120.4(3) yes N2 C1 C2 . . . 168.6(5) yes Co2 N2 Co2 . . 52_555 175.4(8) yes Co2 N2 N1 . . 52_555 142.3(11) yes Co2 N2 N1 . . 151_555 144.9(4) yes Co2 N2 N1 . . 9_555 144.9(4) yes Co2 N2 C1 . . . 68.7(3) yes Co2 N2 C1 . . 52_555 106.6(6) yes Co2 N2 N2 . . 5_555 61.9(3) yes Co2 N2 N2 . . 54_555 121.9(5) yes Co2 N2 N2 . . 9_555 121.9(5) yes Co2 N2 N2 . . 106_555 61.9(3) yes Co2 N2 Zn1 . . . 92.3(4) yes Co2 N2 N1 52_555 . . 142.3(11) yes Co2 N2 N1 52_555 . 104_555 144.9(4) yes Co2 N2 N1 52_555 . 59_555 144.9(4) yes Co2 N2 C1 52_555 . . 106.6(6) yes Co2 N2 C1 52_555 . 52_555 68.7(3) yes Co2 N2 N2 52_555 . 5_555 121.9(5) yes Co2 N2 N2 52_555 . 54_555 61.9(3) yes Co2 N2 N2 52_555 . 9_555 61.9(3) yes Co2 N2 N2 52_555 . 106_555 121.9(5) yes Co2 N2 Zn1 52_555 . . 92.3(4) yes N1 N2 N1 . . 52_555 109.2(14) yes N1 N2 N1 . . 151_555 151.6(5) yes N1 N2 N1 . . 104_555 64.6(4) yes N1 N2 N1 . . 9_555 151.6(4) yes N1 N2 N1 . . 59_555 64.6(4) yes N1 N2 C1 . . 52_555 73.6(9) yes N1 N2 N2 . . 5_555 90.1(5) yes N1 N2 N2 . . 54_555 144.8(4) yes N1 N2 N2 . . 9_555 144.8(4) yes N1 N2 N2 . . 106_555 90.1(5) yes N1 N2 Zn1 . . . 125.4(7) yes N1 N2 N1 52_555 . 151_555 64.6(4) yes N1 N2 N1 52_555 . 104_555 151.6(5) yes N1 N2 N1 52_555 . 9_555 64.6(4) yes N1 N2 N1 52_555 . 59_555 151.6(4) yes N1 N2 C1 52_555 . . 73.6(9) yes N1 N2 N2 52_555 . 5_555 144.8(4) yes N1 N2 N2 52_555 . 54_555 90.1(5) yes N1 N2 N2 52_555 . 9_555 90.1(5) yes N1 N2 N2 52_555 . 106_555 144.8(4) yes N1 N2 Zn1 52_555 . . 125.4(7) yes N1 N2 N1 151_555 . 104_555 134.3(6) yes N1 N2 N1 151_555 . 9_555 53.68(19) yes N1 N2 N1 151_555 . 59_555 106.9(4) yes N1 N2 C1 151_555 . . 128.9(5) yes N1 N2 C1 151_555 . 52_555 96.1(3) yes N1 N2 N2 151_555 . 5_555 110.6(6) yes N1 N2 N2 151_555 . 9_555 63.2(3) yes N1 N2 N2 151_555 . 106_555 84.3(4) yes N1 N2 Zn1 151_555 . . 67.1(3) yes N1 N2 N1 104_555 . 9_555 106.9(4) yes N1 N2 N1 104_555 . 59_555 53.68(19) yes N1 N2 C1 104_555 . . 96.1(3) yes N1 N2 C1 104_555 . 52_555 128.9(5) yes N1 N2 N2 104_555 . 54_555 110.6(6) yes N1 N2 N2 104_555 . 9_555 84.3(4) yes N1 N2 N2 104_555 . 106_555 63.2(3) yes N1 N2 Zn1 104_555 . . 67.1(3) yes N1 N2 N1 9_555 . 59_555 134.3(6) yes N1 N2 C1 9_555 . . 128.9(5) yes N1 N2 C1 9_555 . 52_555 96.1(2) yes N1 N2 N2 9_555 . 5_555 84.3(4) yes N1 N2 N2 9_555 . 54_555 63.2(3) yes N1 N2 N2 9_555 . 106_555 110.6(6) yes N1 N2 Zn1 9_555 . . 67.1(3) yes N1 N2 C1 59_555 . . 96.1(2) yes N1 N2 C1 59_555 . 52_555 128.9(5) yes N1 N2 N2 59_555 . 5_555 63.2(3) yes N1 N2 N2 59_555 . 54_555 84.3(4) yes N1 N2 N2 59_555 . 9_555 110.6(6) yes N1 N2 Zn1 59_555 . . 67.1(3) yes C1 N2 N2 . . 5_555 120.4(4) yes C1 N2 N2 . . 54_555 146.2(5) yes C1 N2 N2 . . 9_555 146.2(4) yes C1 N2 N2 . . 106_555 120.4(3) yes C1 N2 Zn1 . . . 161.0(2) yes C1 N2 N2 52_555 . 5_555 146.2(5) yes C1 N2 N2 52_555 . 54_555 120.4(4) yes C1 N2 N2 52_555 . 9_555 120.4(3) yes C1 N2 N2 52_555 . 106_555 146.2(4) yes C1 N2 Zn1 52_555 . . 161.0(2) yes N2 N2 N2 5_555 . 54_555 90.0(7) yes N2 N2 N2 5_555 . 9_555 60.0(4) yes N2 N2 N2 5_555 . 106_555 60.0(4) yes N2 N2 Zn1 5_555 . . 45.0(4) yes N2 N2 N2 54_555 . 9_555 60.0(4) yes N2 N2 N2 54_555 . 106_555 60.0(4) yes N2 N2 Zn1 54_555 . . 45.0(4) yes N2 N2 N2 9_555 . 106_555 90.0(7) yes N2 N2 Zn1 9_555 . . 45.0(4) yes N2 N2 Zn1 106_555 . . 45.0(4) yes N1 C2 C3 . . . 143.2(4) yes N1 C2 O1 . . . 173.4(3) yes C1 C2 C3 . . . 120.2(4) yes C1 C2 O1 . . . 150.4(4) yes C2 C3 C3 . . 52_555 119.4(5) yes C2 C3 O1 . . . 119.5(5) yes C2 C3 O1 . . 52_555 148.1(4) yes C3 C3 O1 52_555 . . 121.1(6) yes O1 C3 O1 . . 52_555 92.4(4) yes C2 O1 C2 . . 67_655 178.4(4) yes C2 O1 C3 . . 52_555 60.6(2) yes C2 O1 C3 . . 18_655 117.9(3) yes C2 O1 C3 . . 67_655 148.1(6) yes C2 O1 O1 . . 52_555 89.2(2) yes C2 O1 C3 67_655 . . 148.1(6) yes C2 O1 C3 67_655 . 52_555 117.9(3) yes C2 O1 C3 67_655 . 18_655 60.6(2) yes C2 O1 O1 67_655 . 52_555 89.2(2) yes C3 O1 C3 . . 18_655 87.6(5) yes C3 O1 C3 . . 67_655 117.9(7) yes C3 O1 O1 . . 52_555 58.9(4) yes C3 O1 C3 52_555 . 18_655 57.3(3) yes C3 O1 C3 52_555 . 67_655 87.6(5) yes C3 O1 O1 67_655 . 52_555 58.9(4) yes N1 Zn1 N1 . . 146_555 149.80(6) yes N1 Zn1 N1 . . 99_555 149.80(17) yes N1 Zn1 N1 . . 52_555 43.24(14) yes N1 Zn1 N1 . . 5_555 93.89(13) yes N1 Zn1 N1 . . 54_555 114.62(12) yes N1 Zn1 N1 . . 151_555 93.89(13) yes N1 Zn1 N1 . . 104_555 56.47(14) yes N1 Zn1 N1 . . 9_555 93.89(13) yes N1 Zn1 N1 . . 106_555 93.89(13) yes N1 Zn1 N1 . . 59_555 56.47(14) yes N1 Zn1 N1 . . 156_555 114.62(12) yes N1 Zn1 N2 . . 146_555 158.38(10) yes N1 Zn1 N2 . . 5_555 74.90(12) yes N1 Zn1 N2 . . 54_555 105.10(12) yes N1 Zn1 N2 . . 9_555 105.10(5) yes N1 Zn1 N2 . . 106_555 74.90(5) yes N1 Zn1 N1 146_555 . 99_555 43.24(14) yes N1 Zn1 N1 146_555 . 52_555 149.80(17) yes N1 Zn1 N1 146_555 . 5_555 93.89(13) yes N1 Zn1 N1 146_555 . 54_555 56.47(14) yes N1 Zn1 N1 146_555 . 151_555 93.89(13) yes N1 Zn1 N1 146_555 . 104_555 114.62(12) yes N1 Zn1 N1 146_555 . 9_555 114.62(12) yes N1 Zn1 N1 146_555 . 106_555 56.47(14) yes N1 Zn1 N1 146_555 . 59_555 93.89(13) yes N1 Zn1 N1 146_555 . 156_555 93.89(13) yes N1 Zn1 N2 146_555 . . 158.38(10) yes N1 Zn1 N2 146_555 . 5_555 105.10(12) yes N1 Zn1 N2 146_555 . 54_555 74.90(12) yes N1 Zn1 N2 146_555 . 9_555 105.10(5) yes N1 Zn1 N2 146_555 . 106_555 74.90(5) yes N1 Zn1 N1 99_555 . 52_555 149.80(6) yes N1 Zn1 N1 99_555 . 5_555 56.47(14) yes N1 Zn1 N1 99_555 . 54_555 93.89(13) yes N1 Zn1 N1 99_555 . 151_555 114.62(12) yes N1 Zn1 N1 99_555 . 104_555 93.89(13) yes N1 Zn1 N1 99_555 . 9_555 93.89(13) yes N1 Zn1 N1 99_555 . 106_555 93.89(13) yes N1 Zn1 N1 99_555 . 59_555 114.62(12) yes N1 Zn1 N1 99_555 . 156_555 56.47(14) yes N1 Zn1 N2 99_555 . . 158.38(10) yes N1 Zn1 N2 99_555 . 5_555 74.90(12) yes N1 Zn1 N2 99_555 . 54_555 105.10(12) yes N1 Zn1 N2 99_555 . 9_555 74.90(5) yes N1 Zn1 N2 99_555 . 106_555 105.10(5) yes N1 Zn1 N1 52_555 . 5_555 114.62(12) yes N1 Zn1 N1 52_555 . 54_555 93.89(13) yes N1 Zn1 N1 52_555 . 151_555 56.47(14) yes N1 Zn1 N1 52_555 . 104_555 93.89(13) yes N1 Zn1 N1 52_555 . 9_555 56.47(14) yes N1 Zn1 N1 52_555 . 106_555 114.62(12) yes N1 Zn1 N1 52_555 . 59_555 93.89(13) yes N1 Zn1 N1 52_555 . 156_555 93.89(13) yes N1 Zn1 N2 52_555 . 146_555 158.38(10) yes N1 Zn1 N2 52_555 . 5_555 105.10(12) yes N1 Zn1 N2 52_555 . 54_555 74.90(12) yes N1 Zn1 N2 52_555 . 9_555 74.90(5) yes N1 Zn1 N2 52_555 . 106_555 105.10(5) yes N1 Zn1 N1 5_555 . 54_555 149.80(6) yes N1 Zn1 N1 5_555 . 151_555 149.80(17) yes N1 Zn1 N1 5_555 . 104_555 43.24(14) yes N1 Zn1 N1 5_555 . 9_555 93.89(13) yes N1 Zn1 N1 5_555 . 106_555 114.62(12) yes N1 Zn1 N1 5_555 . 59_555 93.89(13) yes N1 Zn1 N1 5_555 . 156_555 56.47(14) yes N1 Zn1 N2 5_555 . . 105.10(5) yes N1 Zn1 N2 5_555 . 146_555 74.90(5) yes N1 Zn1 N2 5_555 . 54_555 158.38(10) yes N1 Zn1 N2 5_555 . 9_555 74.90(12) yes N1 Zn1 N2 5_555 . 106_555 105.10(12) yes N1 Zn1 N1 54_555 . 151_555 43.24(14) yes N1 Zn1 N1 54_555 . 104_555 149.80(17) yes N1 Zn1 N1 54_555 . 9_555 93.89(13) yes N1 Zn1 N1 54_555 . 106_555 56.47(14) yes N1 Zn1 N1 54_555 . 59_555 93.89(13) yes N1 Zn1 N1 54_555 . 156_555 114.62(12) yes N1 Zn1 N2 54_555 . . 105.10(5) yes N1 Zn1 N2 54_555 . 146_555 74.90(5) yes N1 Zn1 N2 54_555 . 5_555 158.38(10) yes N1 Zn1 N2 54_555 . 9_555 105.10(12) yes N1 Zn1 N2 54_555 . 106_555 74.90(12) yes N1 Zn1 N1 151_555 . 104_555 149.80(6) yes N1 Zn1 N1 151_555 . 9_555 56.47(14) yes N1 Zn1 N1 151_555 . 106_555 93.89(13) yes N1 Zn1 N1 151_555 . 59_555 114.62(12) yes N1 Zn1 N1 151_555 . 156_555 93.89(13) yes N1 Zn1 N2 151_555 . . 74.90(5) yes N1 Zn1 N2 151_555 . 146_555 105.10(5) yes N1 Zn1 N2 151_555 . 5_555 158.38(10) yes N1 Zn1 N2 151_555 . 9_555 74.90(12) yes N1 Zn1 N2 151_555 . 106_555 105.10(12) yes N1 Zn1 N1 104_555 . 9_555 114.62(12) yes N1 Zn1 N1 104_555 . 106_555 93.89(13) yes N1 Zn1 N1 104_555 . 59_555 56.47(14) yes N1 Zn1 N1 104_555 . 156_555 93.89(13) yes N1 Zn1 N2 104_555 . . 74.90(5) yes N1 Zn1 N2 104_555 . 146_555 105.10(5) yes N1 Zn1 N2 104_555 . 54_555 158.38(10) yes N1 Zn1 N2 104_555 . 9_555 105.10(12) yes N1 Zn1 N2 104_555 . 106_555 74.90(12) yes N1 Zn1 N1 9_555 . 106_555 149.80(6) yes N1 Zn1 N1 9_555 . 59_555 149.80(17) yes N1 Zn1 N1 9_555 . 156_555 43.24(14) yes N1 Zn1 N2 9_555 . . 74.90(12) yes N1 Zn1 N2 9_555 . 146_555 105.10(12) yes N1 Zn1 N2 9_555 . 5_555 105.10(5) yes N1 Zn1 N2 9_555 . 54_555 74.90(5) yes N1 Zn1 N2 9_555 . 106_555 158.38(10) yes N1 Zn1 N1 106_555 . 59_555 43.24(14) yes N1 Zn1 N1 106_555 . 156_555 149.80(17) yes N1 Zn1 N2 106_555 . . 105.10(12) yes N1 Zn1 N2 106_555 . 146_555 74.90(12) yes N1 Zn1 N2 106_555 . 5_555 105.10(5) yes N1 Zn1 N2 106_555 . 54_555 74.90(5) yes N1 Zn1 N2 106_555 . 9_555 158.38(10) yes N1 Zn1 N1 59_555 . 156_555 149.80(6) yes N1 Zn1 N2 59_555 . . 74.90(12) yes N1 Zn1 N2 59_555 . 146_555 105.10(12) yes N1 Zn1 N2 59_555 . 5_555 74.90(5) yes N1 Zn1 N2 59_555 . 54_555 105.10(5) yes N1 Zn1 N2 59_555 . 9_555 158.38(10) yes N1 Zn1 N2 156_555 . . 105.10(12) yes N1 Zn1 N2 156_555 . 146_555 74.90(12) yes N1 Zn1 N2 156_555 . 5_555 74.90(5) yes N1 Zn1 N2 156_555 . 54_555 105.10(5) yes N1 Zn1 N2 156_555 . 106_555 158.38(10) yes N2 Zn1 N2 . . 146_555 180.0(5) yes N2 Zn1 N2 . . 5_555 90 yes N2 Zn1 N2 . . 54_555 90 yes N2 Zn1 N2 . . 9_555 90 yes N2 Zn1 N2 . . 106_555 90 yes N2 Zn1 N2 146_555 . 5_555 90 yes N2 Zn1 N2 146_555 . 54_555 90 yes N2 Zn1 N2 146_555 . 9_555 90 yes N2 Zn1 N2 146_555 . 106_555 90 yes N2 Zn1 N2 5_555 . 54_555 180.0(5) yes N2 Zn1 N2 5_555 . 9_555 90 yes N2 Zn1 N2 5_555 . 106_555 90 yes N2 Zn1 N2 54_555 . 9_555 90 yes N2 Zn1 N2 54_555 . 106_555 90 yes N2 Zn1 N2 9_555 . 106_555 180.0(5) yes #END # Attachment '- Co-MFU4.cif' data_Co-MFU4 _database_code_depnum_ccdc_archive 'CCDC 847583' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C18 H6 Cl4 Co5 N18' _chemical_formula_sum 'C18 H6 Cl4 Co5 N18' _chemical_formula_weight 910.8 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co -2.365 3.614 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cl 0.364 0.702 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.031 0.018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' C 0.018 0.009 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_space_group_name_Hall '-F 4;2;3' _symmetry_Int_Tables_number 225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,-z 14 -y,-x,-z 15 y,-x,z 16 -y,x,z 17 x,z,-y 18 -x,z,y 19 -x,-z,-y 20 x,-z,y 21 z,y,-x 22 z,-y,x 23 -z,y,x 24 -z,-y,-x 25 -x,-y,-z 26 x,y,-z 27 x,-y,z 28 -x,y,z 29 -z,-x,-y 30 -z,x,y 31 z,x,-y 32 z,-x,y 33 -y,-z,-x 34 y,-z,x 35 -y,z,x 36 y,z,-x 37 -y,-x,z 38 y,x,z 39 -y,x,-z 40 y,-x,-z 41 -x,-z,y 42 x,-z,-y 43 x,z,y 44 -x,z,-y 45 -z,-y,x 46 -z,y,-x 47 z,-y,-x 48 z,y,x 49 x,y+1/2,z+1/2 50 -x,-y+1/2,z+1/2 51 -x,y+1/2,-z+1/2 52 x,-y+1/2,-z+1/2 53 z,x+1/2,y+1/2 54 z,-x+1/2,-y+1/2 55 -z,-x+1/2,y+1/2 56 -z,x+1/2,-y+1/2 57 y,z+1/2,x+1/2 58 -y,z+1/2,-x+1/2 59 y,-z+1/2,-x+1/2 60 -y,-z+1/2,x+1/2 61 y,x+1/2,-z+1/2 62 -y,-x+1/2,-z+1/2 63 y,-x+1/2,z+1/2 64 -y,x+1/2,z+1/2 65 x,z+1/2,-y+1/2 66 -x,z+1/2,y+1/2 67 -x,-z+1/2,-y+1/2 68 x,-z+1/2,y+1/2 69 z,y+1/2,-x+1/2 70 z,-y+1/2,x+1/2 71 -z,y+1/2,x+1/2 72 -z,-y+1/2,-x+1/2 73 -x,-y+1/2,-z+1/2 74 x,y+1/2,-z+1/2 75 x,-y+1/2,z+1/2 76 -x,y+1/2,z+1/2 77 -z,-x+1/2,-y+1/2 78 -z,x+1/2,y+1/2 79 z,x+1/2,-y+1/2 80 z,-x+1/2,y+1/2 81 -y,-z+1/2,-x+1/2 82 y,-z+1/2,x+1/2 83 -y,z+1/2,x+1/2 84 y,z+1/2,-x+1/2 85 -y,-x+1/2,z+1/2 86 y,x+1/2,z+1/2 87 -y,x+1/2,-z+1/2 88 y,-x+1/2,-z+1/2 89 -x,-z+1/2,y+1/2 90 x,-z+1/2,-y+1/2 91 x,z+1/2,y+1/2 92 -x,z+1/2,-y+1/2 93 -z,-y+1/2,x+1/2 94 -z,y+1/2,-x+1/2 95 z,-y+1/2,-x+1/2 96 z,y+1/2,x+1/2 97 x+1/2,y,z+1/2 98 -x+1/2,-y,z+1/2 99 -x+1/2,y,-z+1/2 100 x+1/2,-y,-z+1/2 101 z+1/2,x,y+1/2 102 z+1/2,-x,-y+1/2 103 -z+1/2,-x,y+1/2 104 -z+1/2,x,-y+1/2 105 y+1/2,z,x+1/2 106 -y+1/2,z,-x+1/2 107 y+1/2,-z,-x+1/2 108 -y+1/2,-z,x+1/2 109 y+1/2,x,-z+1/2 110 -y+1/2,-x,-z+1/2 111 y+1/2,-x,z+1/2 112 -y+1/2,x,z+1/2 113 x+1/2,z,-y+1/2 114 -x+1/2,z,y+1/2 115 -x+1/2,-z,-y+1/2 116 x+1/2,-z,y+1/2 117 z+1/2,y,-x+1/2 118 z+1/2,-y,x+1/2 119 -z+1/2,y,x+1/2 120 -z+1/2,-y,-x+1/2 121 -x+1/2,-y,-z+1/2 122 x+1/2,y,-z+1/2 123 x+1/2,-y,z+1/2 124 -x+1/2,y,z+1/2 125 -z+1/2,-x,-y+1/2 126 -z+1/2,x,y+1/2 127 z+1/2,x,-y+1/2 128 z+1/2,-x,y+1/2 129 -y+1/2,-z,-x+1/2 130 y+1/2,-z,x+1/2 131 -y+1/2,z,x+1/2 132 y+1/2,z,-x+1/2 133 -y+1/2,-x,z+1/2 134 y+1/2,x,z+1/2 135 -y+1/2,x,-z+1/2 136 y+1/2,-x,-z+1/2 137 -x+1/2,-z,y+1/2 138 x+1/2,-z,-y+1/2 139 x+1/2,z,y+1/2 140 -x+1/2,z,-y+1/2 141 -z+1/2,-y,x+1/2 142 -z+1/2,y,-x+1/2 143 z+1/2,-y,-x+1/2 144 z+1/2,y,x+1/2 145 x+1/2,y+1/2,z 146 -x+1/2,-y+1/2,z 147 -x+1/2,y+1/2,-z 148 x+1/2,-y+1/2,-z 149 z+1/2,x+1/2,y 150 z+1/2,-x+1/2,-y 151 -z+1/2,-x+1/2,y 152 -z+1/2,x+1/2,-y 153 y+1/2,z+1/2,x 154 -y+1/2,z+1/2,-x 155 y+1/2,-z+1/2,-x 156 -y+1/2,-z+1/2,x 157 y+1/2,x+1/2,-z 158 -y+1/2,-x+1/2,-z 159 y+1/2,-x+1/2,z 160 -y+1/2,x+1/2,z 161 x+1/2,z+1/2,-y 162 -x+1/2,z+1/2,y 163 -x+1/2,-z+1/2,-y 164 x+1/2,-z+1/2,y 165 z+1/2,y+1/2,-x 166 z+1/2,-y+1/2,x 167 -z+1/2,y+1/2,x 168 -z+1/2,-y+1/2,-x 169 -x+1/2,-y+1/2,-z 170 x+1/2,y+1/2,-z 171 x+1/2,-y+1/2,z 172 -x+1/2,y+1/2,z 173 -z+1/2,-x+1/2,-y 174 -z+1/2,x+1/2,y 175 z+1/2,x+1/2,-y 176 z+1/2,-x+1/2,y 177 -y+1/2,-z+1/2,-x 178 y+1/2,-z+1/2,x 179 -y+1/2,z+1/2,x 180 y+1/2,z+1/2,-x 181 -y+1/2,-x+1/2,z 182 y+1/2,x+1/2,z 183 -y+1/2,x+1/2,-z 184 y+1/2,-x+1/2,-z 185 -x+1/2,-z+1/2,y 186 x+1/2,-z+1/2,-y 187 x+1/2,z+1/2,y 188 -x+1/2,z+1/2,-y 189 -z+1/2,-y+1/2,x 190 -z+1/2,y+1/2,-x 191 z+1/2,-y+1/2,-x 192 z+1/2,y+1/2,x _cell_length_a 21.7309(4) _cell_length_b 21.7309(4) _cell_length_c 21.7309(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 10262.1(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'microcrystalline powder' _exptl_crystal_colour blue _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.1787 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3501 _exptl_absorpt_coefficient_mu 14.554 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.5418 _diffrn_source X-ray _diffrn_source_target Cu _diffrn_source_type 'fine-focus sealed tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_monochromator germanium _diffrn_measurement_device 'STOE STADI P' _diffrn_measurement_device_type Bragg-Brentano _diffrn_detector 'Meteor 1D' _diffrn_detector_type PSD _pd_meas_number_of_points 4300 _pd_meas_2theta_range_min 4.020 _pd_meas_2theta_range_max 90.000 _pd_meas_2theta_range_inc 0.02 _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0130 _pd_proc_ls_prof_wR_factor 0.0182 _pd_proc_ls_prof_wR_expected 0.0437 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.1592 _refine_ls_wR_factor_gt 0.1408 _refine_ls_R_factor_all 0.1498 _refine_ls_wR_factor_ref 0.1474 _refine_ls_number_parameters 2 _refine_ls_number_restraints 3 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0109 _refine_ls_shift/su_mean 0.0079 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 4.02 _pd_proc_2theta_range_max 90 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength ? _computing_data_collection 'Diffractometer software' _computing_cell_refinement PROSZKI _computing_structure_solution ? _computing_structure_refinement Jana2006 _computing_molecular_graphics 'Mercury 2.3' _computing_publication_material Jana2006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.25 0.25 0.25 Uiso 0.014(4) 8 1.000 d . . . Co2 Co 0.3411(2) 0.3411(2) 0.3411(2) Uiso 0.014(4) 32 1.000 d . . . Cl Cl 0.3946(3) 0.3946(3) 0.3946(3) Uiso 0.044(10) 32 1.000 d . . . N1 N 0.2863(2) 0.3877(4) 0.2863(2) Uiso 0.043(10) 96 1 d . . . N2 N 0.25 0.35536(10) 0.25 Uiso 0.043(10) 48 1 d . . . C1 C 0.2741(4) 0.4474(2) 0.2741(4) Uiso 0.051(10) 96 1 d . . . C2 C 0.2999(6) 0.5 0.2999(6) Uiso 0.051(10) 48 1 d . . . H2 H 0.3302 0.5 0.3302 Uiso 0.038 48 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 ? ? ? ? ? ? ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 N2 . . 2.290(2) yes Co1 N2 . 146_555 2.290(2) yes Co1 N2 . 5_555 2.290(2) yes Co1 N2 . 54_555 2.290(2) yes Co1 N2 . 9_555 2.290(2) yes Co1 N2 . 106_555 2.290(2) yes Co2 Cl . . 2.014(8) yes Co2 N1 . . 1.965(7) yes Co2 N1 . 5_555 1.965(7) yes Co2 N1 . 9_555 1.965(7) yes Co2 N2 . . 2.818(4) yes Co2 N2 . 5_555 2.818(4) yes Co2 N2 . 9_555 2.818(4) yes Co2 C1 . . 3.094(8) yes Co2 C1 . 5_555 3.094(8) yes Co2 C1 . 9_555 3.094(8) yes N1 N1 . 99_555 2.233(6) yes N1 N1 . 5_555 3.116(10) yes N1 N1 . 9_555 3.116(10) yes N1 N2 . . 1.319(6) yes N1 C1 . . 1.350(10) yes N1 C1 . 99_555 2.266(10) yes N1 C2 . . 2.476(9) yes N2 C1 . . 2.133(5) yes N2 C1 . 99_555 2.133(5) yes C1 C1 . 99_555 1.484(12) yes C1 C2 . . 1.391(10) yes C2 H2 . . 0.930(13) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 Co1 N2 . . 146_555 180.0(5) yes N2 Co1 N2 . . 5_555 90 yes N2 Co1 N2 . . 54_555 90 yes N2 Co1 N2 . . 9_555 90 yes N2 Co1 N2 . . 106_555 90 yes N2 Co1 N2 146_555 . 5_555 90 yes N2 Co1 N2 146_555 . 54_555 90 yes N2 Co1 N2 146_555 . 9_555 90 yes N2 Co1 N2 146_555 . 106_555 90 yes N2 Co1 N2 5_555 . 54_555 180.0(5) yes N2 Co1 N2 5_555 . 9_555 90 yes N2 Co1 N2 5_555 . 106_555 90 yes N2 Co1 N2 54_555 . 9_555 90 yes N2 Co1 N2 54_555 . 106_555 90 yes N2 Co1 N2 9_555 . 106_555 180.0(5) yes Cl Co2 N1 . . . 113.7(4) yes Cl Co2 N1 . . 5_555 113.7(4) yes Cl Co2 N1 . . 9_555 113.7(4) yes Cl Co2 N2 . . . 138.4(3) yes Cl Co2 N2 . . 5_555 138.4(3) yes Cl Co2 N2 . . 9_555 138.4(3) yes Cl Co2 C1 . . . 96.5(3) yes Cl Co2 C1 . . 5_555 96.5(3) yes Cl Co2 C1 . . 9_555 96.5(3) yes N1 Co2 N1 . . 5_555 104.9(3) yes N1 Co2 N1 . . 9_555 104.9(3) yes N1 Co2 N2 . . 5_555 90.1(3) yes N1 Co2 N2 . . 9_555 90.1(3) yes N1 Co2 C1 . . 5_555 114.2(3) yes N1 Co2 C1 . . 9_555 114.2(3) yes N1 Co2 N1 5_555 . 9_555 104.9(3) yes N1 Co2 N2 5_555 . . 90.1(3) yes N1 Co2 N2 5_555 . 9_555 90.1(3) yes N1 Co2 C1 5_555 . . 114.2(3) yes N1 Co2 C1 5_555 . 9_555 114.2(3) yes N1 Co2 N2 9_555 . . 90.1(3) yes N1 Co2 N2 9_555 . 5_555 90.1(3) yes N1 Co2 C1 9_555 . . 114.2(3) yes N1 Co2 C1 9_555 . 5_555 114.2(3) yes N2 Co2 N2 . . 5_555 70.14(11) yes N2 Co2 N2 . . 9_555 70.14(11) yes N2 Co2 C1 . . . 41.98(15) yes N2 Co2 C1 . . 5_555 104.2(2) yes N2 Co2 C1 . . 9_555 104.2(2) yes N2 Co2 N2 5_555 . 9_555 70.14(11) yes N2 Co2 C1 5_555 . . 104.2(2) yes N2 Co2 C1 5_555 . 5_555 41.98(15) yes N2 Co2 C1 5_555 . 9_555 104.2(2) yes N2 Co2 C1 9_555 . . 104.2(2) yes N2 Co2 C1 9_555 . 5_555 104.2(2) yes N2 Co2 C1 9_555 . 9_555 41.98(15) yes C1 Co2 C1 . . 5_555 118.8(3) yes C1 Co2 C1 . . 9_555 118.8(3) yes C1 Co2 C1 5_555 . 9_555 118.8(3) yes Co2 N1 N1 . . 99_555 149.0(5) yes Co2 N1 N2 . . . 116.8(6) yes Co2 N1 C1 . . . 137.1(6) yes Co2 N1 C1 . . 99_555 176.1(5) yes Co2 N1 C2 . . . 111.3(4) yes N1 N1 N1 99_555 . 5_555 120.0(3) yes N1 N1 N1 99_555 . 9_555 120.0(3) yes N1 N1 C1 99_555 . . 73.9(5) yes N1 N1 C2 99_555 . . 99.7(5) yes N1 N1 N1 5_555 . 9_555 60.0(2) yes N1 N1 N2 5_555 . . 92.6(4) yes N1 N1 C1 5_555 . . 144.9(5) yes N1 N1 C1 5_555 . 99_555 144.6(3) yes N1 N1 C2 5_555 . . 127.8(4) yes N1 N1 N2 9_555 . . 92.6(4) yes N1 N1 C1 9_555 . . 144.9(5) yes N1 N1 C1 9_555 . 99_555 144.6(3) yes N1 N1 C2 9_555 . . 127.8(4) yes N2 N1 C1 . . . 106.1(5) yes N2 N1 C1 . . 99_555 67.1(3) yes N2 N1 C2 . . . 131.9(5) yes C1 N1 C2 99_555 . . 64.8(4) yes Co1 N2 Co2 . . . 83.70(10) yes Co1 N2 Co2 . . 99_555 83.70(10) yes Co1 N2 N1 . . . 122.2(3) yes Co1 N2 N1 . . 99_555 122.2(3) yes Co1 N2 C1 . . . 159.6(2) yes Co1 N2 C1 . . 99_555 159.6(2) yes Co2 N2 Co2 . . 99_555 167.40(15) yes Co2 N2 N1 . . 99_555 154.1(4) yes Co2 N2 C1 . . . 75.9(2) yes Co2 N2 C1 . . 99_555 116.7(2) yes Co2 N2 N1 99_555 . . 154.1(4) yes Co2 N2 C1 99_555 . . 116.7(2) yes Co2 N2 C1 99_555 . 99_555 75.9(2) yes N1 N2 N1 . . 99_555 115.6(5) yes N1 N2 C1 . . 99_555 78.1(4) yes N1 N2 C1 99_555 . . 78.1(4) yes Co2 C1 N1 . . 99_555 96.8(3) yes Co2 C1 N2 . . . 62.07(16) yes Co2 C1 C1 . . 99_555 131.7(3) yes Co2 C1 C2 . . . 103.6(6) yes N1 C1 N1 . . 99_555 71.2(4) yes N1 C1 C1 . . 99_555 106.1(5) yes N1 C1 C2 . . . 129.2(8) yes N1 C1 C2 99_555 . . 159.6(7) yes N2 C1 C1 . . 99_555 69.6(3) yes N2 C1 C2 . . . 165.6(7) yes C1 C1 C2 99_555 . . 124.7(6) yes N1 C2 N1 . . 22_565 160.6(6) yes N1 C2 C1 . . 22_565 135.6(8) yes N1 C2 C1 22_565 . . 135.6(8) yes C1 C2 C1 . . 22_565 110.5(10) yes data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- compound3.cif' #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'May 25 13:04:00 2011' _audit_creation_method 'PLATON