#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/80/1508096.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1508096 loop_ _publ_author_name 'Inokuma, Yasuhide' 'Arai, Tatsuhiko' 'Fujita, Makoto' _publ_contact_author 'Makoto Fujita' _publ_section_title ; Networked molecular cages as crystalline sponges for fullerenes and other guests. ; _journal_issue 9 _journal_name_full 'Nature chemistry' _journal_page_first 780 _journal_page_last 783 _journal_paper_doi 10.1038/nchem.742 _journal_volume 2 _journal_year 2010 _chemical_formula_moiety 'C26 H16 Co N10 S2' _chemical_formula_sum 'C26 H16 Co N10 S2' _chemical_formula_weight 591.56 _chemical_name_systematic ; ? ; _space_group_IT_number 225 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 24 _cell_length_a 37.461(5) _cell_length_b 37.461(5) _cell_length_c 37.461(5) _cell_measurement_reflns_used 8849 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 23.19 _cell_measurement_theta_min 2.37 _cell_volume 52570(12) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0752 _diffrn_reflns_av_sigmaI/netI 0.0175 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 97091 _diffrn_reflns_theta_full 23.45 _diffrn_reflns_theta_max 23.45 _diffrn_reflns_theta_min 1.54 _exptl_absorpt_coefficient_mu 0.255 _exptl_absorpt_correction_T_max 0.9367 _exptl_absorpt_correction_T_min 0.9161 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour orange _exptl_crystal_density_diffrn 0.448 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_F_000 7224 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.26 _platon_squeeze_details ; ; _refine_diff_density_max 0.389 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.048 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 1954 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 2.138 _refine_ls_R_factor_all 0.1286 _refine_ls_R_factor_gt 0.0998 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2830 _refine_ls_wR_factor_ref 0.2978 _reflns_number_gt 1443 _reflns_number_total 1954 _reflns_threshold_expression >2sigma(I) _cod_data_source_file nchem.742-s2.cif _cod_data_source_block fm3m _cod_original_cell_volume 52571(12) _cod_database_code 1508096 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, z, y' 'y, -z, x' 'y, x, -z' 'x, -z, y' '-z, y, x' 'z, x, -y' 'y, z, -x' 'z, y, -x' '-z, x, -y' 'x, z, -y' 'y, -z, -x' 'x, -z, -y' '-z, y, -x' 'x, -y, z' 'y, -x, z' 'x, -y, -z' 'y, -x, -z' '-y, -z, -x' '-x, -y, z' '-y, -x, -z' '-z, -x, -y' '-z, -y, -x' 'z, -x, -y' 'x, y+1/2, z+1/2' 'x, z+1/2, y+1/2' 'y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' 'x, -z+1/2, y+1/2' '-z, y+1/2, x+1/2' 'z, x+1/2, -y+1/2' 'y, z+1/2, -x+1/2' 'z, y+1/2, -x+1/2' '-z, x+1/2, -y+1/2' 'x, z+1/2, -y+1/2' 'y, -z+1/2, -x+1/2' 'x, -z+1/2, -y+1/2' '-z, y+1/2, -x+1/2' 'x, -y+1/2, z+1/2' 'y, -x+1/2, z+1/2' 'x, -y+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-y, -z+1/2, -x+1/2' '-x, -y+1/2, z+1/2' '-y, -x+1/2, -z+1/2' '-z, -x+1/2, -y+1/2' '-z, -y+1/2, -x+1/2' 'z, -x+1/2, -y+1/2' 'x+1/2, y, z+1/2' 'x+1/2, z, y+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' 'x+1/2, -z, y+1/2' '-z+1/2, y, x+1/2' 'z+1/2, x, -y+1/2' 'y+1/2, z, -x+1/2' 'z+1/2, y, -x+1/2' '-z+1/2, x, -y+1/2' 'x+1/2, z, -y+1/2' 'y+1/2, -z, -x+1/2' 'x+1/2, -z, -y+1/2' '-z+1/2, y, -x+1/2' 'x+1/2, -y, z+1/2' 'y+1/2, -x, z+1/2' 'x+1/2, -y, -z+1/2' 'y+1/2, -x, -z+1/2' '-y+1/2, -z, -x+1/2' '-x+1/2, -y, z+1/2' '-y+1/2, -x, -z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, -y, -x+1/2' 'z+1/2, -x, -y+1/2' 'x+1/2, y+1/2, z' 'x+1/2, z+1/2, y' 'y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' 'x+1/2, -z+1/2, y' '-z+1/2, y+1/2, x' 'z+1/2, x+1/2, -y' 'y+1/2, z+1/2, -x' 'z+1/2, y+1/2, -x' '-z+1/2, x+1/2, -y' 'x+1/2, z+1/2, -y' 'y+1/2, -z+1/2, -x' 'x+1/2, -z+1/2, -y' '-z+1/2, y+1/2, -x' 'x+1/2, -y+1/2, z' 'y+1/2, -x+1/2, z' 'x+1/2, -y+1/2, -z' 'y+1/2, -x+1/2, -z' '-y+1/2, -z+1/2, -x' '-x+1/2, -y+1/2, z' '-y+1/2, -x+1/2, -z' '-z+1/2, -x+1/2, -y' '-z+1/2, -y+1/2, -x' 'z+1/2, -x+1/2, -y' '-x, -y, -z' '-x, -z, -y' '-y, z, -x' '-y, -x, z' '-x, z, -y' 'z, -y, -x' '-z, -x, y' '-y, -z, x' '-z, -y, x' 'z, -x, y' '-x, -z, y' '-y, z, x' '-x, z, y' 'z, -y, x' '-x, y, -z' '-y, x, -z' '-x, y, z' '-y, x, z' 'y, z, x' 'x, y, -z' 'y, x, z' 'z, x, y' 'z, y, x' '-z, x, y' '-x, -y+1/2, -z+1/2' '-x, -z+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' '-x, z+1/2, -y+1/2' 'z, -y+1/2, -x+1/2' '-z, -x+1/2, y+1/2' '-y, -z+1/2, x+1/2' '-z, -y+1/2, x+1/2' 'z, -x+1/2, y+1/2' '-x, -z+1/2, y+1/2' '-y, z+1/2, x+1/2' '-x, z+1/2, y+1/2' 'z, -y+1/2, x+1/2' '-x, y+1/2, -z+1/2' '-y, x+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-y, x+1/2, z+1/2' 'y, z+1/2, x+1/2' 'x, y+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'z, x+1/2, y+1/2' 'z, y+1/2, x+1/2' '-z, x+1/2, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -z, -y+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' '-x+1/2, z, -y+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -x, y+1/2' '-y+1/2, -z, x+1/2' '-z+1/2, -y, x+1/2' 'z+1/2, -x, y+1/2' '-x+1/2, -z, y+1/2' '-y+1/2, z, x+1/2' '-x+1/2, z, y+1/2' 'z+1/2, -y, x+1/2' '-x+1/2, y, -z+1/2' '-y+1/2, x, -z+1/2' '-x+1/2, y, z+1/2' '-y+1/2, x, z+1/2' 'y+1/2, z, x+1/2' 'x+1/2, y, -z+1/2' 'y+1/2, x, z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, y, x+1/2' '-z+1/2, x, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -z+1/2, -y' '-y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' '-x+1/2, z+1/2, -y' 'z+1/2, -y+1/2, -x' '-z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, x' '-z+1/2, -y+1/2, x' 'z+1/2, -x+1/2, y' '-x+1/2, -z+1/2, y' '-y+1/2, z+1/2, x' '-x+1/2, z+1/2, y' 'z+1/2, -y+1/2, x' '-x+1/2, y+1/2, -z' '-y+1/2, x+1/2, -z' '-x+1/2, y+1/2, z' '-y+1/2, x+1/2, z' 'y+1/2, z+1/2, x' 'x+1/2, y+1/2, -z' 'y+1/2, x+1/2, z' 'z+1/2, x+1/2, y' 'z+1/2, y+1/2, x' '-z+1/2, x+1/2, y' loop_ _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 C2 C 0.05392(17) 0.26713(19) 0.19175(16) 0.154(3) Uani 1 1 d U C1 C 0.0000 0.3120(2) 0.3120(2) 0.122(4) Uani 1 4 d S S1 S 0.0000 0.34060(7) 0.34060(7) 0.365(5) Uani 1 4 d S N1 N 0.0000 0.28942(12) 0.28942(12) 0.086(2) Uani 1 4 d S Co1 Co 0.0000 0.2500 0.2500 0.0735(7) Uani 1 8 d S N2 N 0.04097(12) 0.27817(11) 0.22183(11) 0.0948(17) Uani 1 2 d S H2 H 0.0435 0.2468 0.1808 0.185 Uiso 1 1 calc R C3 C 0.08263(17) 0.28377(18) 0.17459(16) 0.159(3) Uani 1 1 d U H3 H 0.0919 0.2734 0.1534 0.191 Uiso 1 1 calc R C4 C 0.09727(15) 0.31326(12) 0.18674(12) 0.0853(19) Uani 1 2 d S C5 C 0.12608(15) 0.33078(13) 0.16922(13) 0.0930(19) Uani 1 2 d S N3 N 0.14012(10) 0.35988(10) 0.18431(13) 0.0946(16) Uani 1 2 d S loop_ _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 S1 0.333(8) 0.380(8) 0.380(8) -0.314(8) 0.000 0.000 C1 0.098(7) 0.134(5) 0.134(5) -0.058(7) 0.000 0.000 N1 0.044(4) 0.107(3) 0.107(3) -0.043(4) 0.000 0.000 Co1 0.0455(9) 0.0876(9) 0.0876(9) -0.0307(8) 0.000 0.000 N2 0.069(3) 0.108(3) 0.108(3) -0.059(3) 0.016(2) -0.016(2) C2 0.158(5) 0.162(5) 0.143(5) -0.070(4) 0.056(4) -0.073(4) C3 0.162(5) 0.178(5) 0.137(4) -0.073(4) 0.065(4) -0.049(4) C4 0.086(4) 0.085(3) 0.085(3) -0.050(3) 0.031(3) -0.031(3) C5 0.081(4) 0.099(3) 0.099(3) -0.044(4) 0.020(3) -0.020(3) N3 0.093(2) 0.093(2) 0.098(4) -0.025(2) 0.025(2) -0.014(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _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 N1 C1 S1 180.0(9) . . C1 N1 Co1 180.0(6) . . N1 Co1 N1 180.00(18) 121 . N1 Co1 N2 90.0 121 2 N1 Co1 N2 90.0 . 2 N1 Co1 N2 90.000(1) 121 121 N1 Co1 N2 90.0 . 121 N2 Co1 N2 91.6(3) 2 121 N1 Co1 N2 90.0 121 122 N1 Co1 N2 90.0 . 122 N2 Co1 N2 179.995(1) 2 122 N2 Co1 N2 88.4(3) 121 122 N1 Co1 N2 90.0 121 . N1 Co1 N2 90.000(1) . . N2 Co1 N2 88.4(3) 2 . N2 Co1 N2 180.00(18) 121 . N2 Co1 N2 91.6(3) 122 . C2 N2 C2 114.6(7) 37 . C2 N2 Co1 122.7(3) 37 . C2 N2 Co1 122.7(3) . . N2 C2 C3 123.1(5) . . N2 C2 H2 118.5 . . C3 C2 H2 118.5 . . C4 C3 C2 122.4(5) . . C4 C3 H3 118.8 . . C2 C3 H3 118.8 . . C3 C4 C3 114.1(6) . 37 C3 C4 C5 123.0(3) . . C3 C4 C5 123.0(3) 37 . N3 C5 N3 122.4(6) 176 . N3 C5 C4 118.7(3) 176 . N3 C5 C4 118.7(3) . . C5 N3 C5 117.6(6) 172 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C1 1.517(12) . C1 N1 1.194(10) . N1 Co1 2.089(7) . Co1 N1 2.088(7) 121 Co1 N2 2.141(5) 2 Co1 N2 2.141(5) 121 Co1 N2 2.141(5) 122 Co1 N2 2.141(5) . N2 C2 1.294(6) 37 N2 C2 1.294(6) . C2 C3 1.400(8) . C2 H2 0.9500 . C3 C4 1.315(6) . C3 H3 0.9500 . C4 C3 1.315(6) 37 C4 C5 1.424(7) . C5 N3 1.336(3) 176 C5 N3 1.336(3) . N3 C5 1.336(3) 172 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 S1 C1 N1 Co1 0.0 . . C1 N1 Co1 N1 0.0 . 121 C1 N1 Co1 N2 0(47) . 2 C1 N1 Co1 N2 0(47) . 121 C1 N1 Co1 N2 0(100) . 122 C1 N1 Co1 N2 0(100) . . N1 Co1 N2 C2 178.8(6) 121 37 N1 Co1 N2 C2 -1.2(6) . 37 N2 Co1 N2 C2 -91.2(6) 2 37 N2 Co1 N2 C2 61(13) 121 37 N2 Co1 N2 C2 88.8(6) 122 37 N1 Co1 N2 C2 1.2(6) 121 . N1 Co1 N2 C2 -178.8(6) . . N2 Co1 N2 C2 91.2(6) 2 . N2 Co1 N2 C2 -117(13) 121 . N2 Co1 N2 C2 -88.8(6) 122 . C2 N2 C2 C3 7.5(13) 37 . Co1 N2 C2 C3 -174.7(6) . . N2 C2 C3 C4 -4.2(13) . . C2 C3 C4 C3 0.2(14) . 37 C2 C3 C4 C5 -178.9(7) . . C3 C4 C5 N3 -3.5(11) . 176 C3 C4 C5 N3 177.5(7) 37 176 C3 C4 C5 N3 -177.5(7) . . C3 C4 C5 N3 3.5(11) 37 . N3 C5 N3 C5 0.1(13) 176 172 C4 C5 N3 C5 173.8(4) . 172 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.003 -0.008 -0.004 40513 13728 ' '