#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312773.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_4312773
loop_
_publ_author_name
'Dong Mok Shin'
'In Su Lee'
'Young Keun Chung'
_publ_section_title
;
 Self-Assemblies of New Rigid Angular Ligands and Metal Centers toward the
 Rational Construction and Modification of Novel Coordination Polymer
 Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8838
_journal_page_last               8846
_journal_paper_doi               10.1021/ic0345929
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C60 H45 Co1.5 N12 S3'
_chemical_formula_weight         1118.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 125.538(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.702(3)
_cell_length_b                   31.164(4)
_cell_length_c                   15.5365(14)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.07
_cell_volume                     8156.4(18)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       DenzoSMN
_computing_data_reduction        DenzoSMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11889
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.8843
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.1303
_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/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3456
_refine_ls_wR_factor_ref         0.4182
_reflns_number_gt                3013
_reflns_number_total             7229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345929si20030529_081404_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        8156.3(17)
_cod_original_formula_sum        'C60 H45 Co1.50 N12 S3'
_cod_database_code               4312773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.2500 0.5000 0.0704(6) Uani 1 2 d S . .
Co2 Co 0.0000 0.0000 -0.5000 0.1009(10) Uani 1 4 d S . .
S1 S 0.6721(2) 0.34508(11) 0.6596(3) 0.1317(14) Uani 1 1 d . . .
S2 S -0.2184 0.0000 -0.4859 0.212(4) Uani 1 2 d S . .
N1 N 0.6197(5) 0.2368(2) 0.4023(6) 0.083(2) Uani 1 1 d . . .
N2 N 0.7205(4) 0.3086(2) 0.4028(5) 0.0752(19) Uani 1 1 d . . .
N3 N 0.7413(4) 0.2848(2) 0.6056(5) 0.0755(19) Uani 1 1 d . . .
N4 N 0.1992(5) 0.2056(3) 0.0352(6) 0.093(2) Uani 1 1 d . . .
N5 N 0.0390(8) 0.0504(3) -0.3777(10) 0.119(3) Uani 1 1 d . . .
N6 N -0.1165 0.0000 -0.5306 0.113(4) Uani 1 2 d S . .
N7 N 0.6122 0.5000 0.0941 0.082(3) Uani 1 2 d S . .
C1 C 0.5856(7) 0.2055(3) 0.3313(8) 0.098(3) Uani 1 1 d . . .
H1 H 0.6187 0.1872 0.3262 0.118 Uiso 1 1 calc R . .
C2 C 0.5054(7) 0.1979(4) 0.2649(8) 0.104(3) Uani 1 1 d . . .
H2 H 0.4860 0.1749 0.2181 0.125 Uiso 1 1 calc R . .
C3 C 0.4542(6) 0.2243(3) 0.2680(7) 0.087(3) Uani 1 1 d . . .
C4 C 0.4877(6) 0.2568(3) 0.3411(8) 0.096(3) Uani 1 1 d . . .
H4 H 0.4557 0.2755 0.3475 0.116 Uiso 1 1 calc R . .
C5 C 0.5694(6) 0.2616(3) 0.4052(8) 0.089(3) Uani 1 1 d . . .
H5 H 0.5903 0.2839 0.4541 0.106 Uiso 1 1 calc R . .
C6 C 0.3676(7) 0.2190(3) 0.1906(8) 0.096(3) Uani 1 1 d . . .
H6 H 0.3502 0.1955 0.1454 0.115 Uiso 1 1 calc R . .
C7 C 0.3131(6) 0.2446(3) 0.1801(7) 0.088(3) Uani 1 1 d . . .
H7 H 0.3303 0.2678 0.2261 0.106 Uiso 1 1 calc R . .
C8 C 0.2275(6) 0.2396(4) 0.1021(7) 0.087(3) Uani 1 1 d . . .
C9 C 0.1777(6) 0.2707(4) 0.0968(8) 0.102(3) Uani 1 1 d . . .
H9 H 0.1983 0.2944 0.1414 0.123 Uiso 1 1 calc R . .
C10 C 0.0984(8) 0.2660(5) 0.0254(10) 0.126(4) Uani 1 1 d . . .
H10 H 0.0653 0.2863 0.0248 0.151 Uiso 1 1 calc R . .
C11 C 0.0662(9) 0.2349(5) -0.0419(11) 0.125(5) Uani 1 1 d . . .
H11 H 0.0115 0.2324 -0.0901 0.150 Uiso 1 1 calc R . .
C12 C 0.1177(10) 0.2057(5) -0.0378(8) 0.123(6) Uani 1 1 d . . .
C13 C 0.0761(11) 0.1687(6) -0.1326(18) 0.200(12) Uani 1 1 d . . .
H13 H 0.0219 0.1648 -0.1833 0.240 Uiso 1 1 calc R . .
C14 C 0.1244(7) 0.1493(5) -0.1245(9) 0.115(4) Uani 1 1 d . . .
H14 H 0.1778 0.1534 -0.0707 0.139 Uiso 1 1 calc R . .
C15 C 0.0918(13) 0.1121(6) -0.2185(14) 0.139(5) Uani 1 1 d . . .
C16 C 0.0126(12) 0.1118(4) -0.3050(15) 0.134(5) Uani 1 1 d . . .
H16 H -0.0228 0.1319 -0.3105 0.161 Uiso 1 1 calc R . .
C17 C -0.0150(9) 0.0784(4) -0.3898(12) 0.136(5) Uani 1 1 d . . .
H17 H -0.0676 0.0773 -0.4485 0.163 Uiso 1 1 calc R . .
C18 C 0.1142(10) 0.0549(4) -0.2903(12) 0.125(4) Uani 1 1 d . . .
H18 H 0.1522 0.0362 -0.2826 0.151 Uiso 1 1 calc R . .
C19 C 0.1384(11) 0.0838(4) -0.2148(12) 0.137(5) Uani 1 1 d . . .
H19 H 0.1913 0.0835 -0.1566 0.164 Uiso 1 1 calc R . .
C20 C 0.7282(6) 0.3479(3) 0.4387(7) 0.088(3) Uani 1 1 d . . .
H20 H 0.7497 0.3513 0.5101 0.106 Uiso 1 1 calc R . .
C21 C 0.7067(6) 0.3840(3) 0.3775(7) 0.093(3) Uani 1 1 d . . .
H21 H 0.7159 0.4108 0.4089 0.112 Uiso 1 1 calc R . .
C22 C 0.6717(6) 0.3814(2) 0.2705(7) 0.075(2) Uani 1 1 d . . .
C23 C 0.6605(7) 0.3401(3) 0.2316(7) 0.098(3) Uani 1 1 d . . .
H23 H 0.6357 0.3356 0.1597 0.118 Uiso 1 1 calc R . .
C24 C 0.6863(6) 0.3053(3) 0.3002(7) 0.093(3) Uani 1 1 d . . .
H24 H 0.6791 0.2779 0.2719 0.112 Uiso 1 1 calc R . .
C25 C 0.6489(6) 0.4207(3) 0.2047(7) 0.086(3) Uani 1 1 d . . .
H25 H 0.6560 0.4466 0.2391 0.103 Uiso 1 1 calc R . .
C26 C 0.6201(6) 0.4234(3) 0.1047(7) 0.086(3) Uani 1 1 d . . .
H26 H 0.6120 0.3980 0.0684 0.103 Uiso 1 1 calc R . .
C27 C 0.6002(6) 0.4629(3) 0.0468(7) 0.083(3) Uani 1 1 d . . .
C28 C 0.5637(7) 0.4608(3) -0.0618(7) 0.093(3) Uani 1 1 d . . .
H28 H 0.5574 0.4363 -0.1002 0.111 Uiso 1 1 calc R . .
C29 C 0.5399 0.5000 -0.1002 0.177(10) Uani 1 2 d S . .
H29 H 0.4963 0.5000 -0.1706 0.212 Uiso 1 2 calc SR . .
C01 C 0.7138(6) 0.3092(3) 0.6294(7) 0.082(3) Uani 1 1 d . . .
C02 C -0.1616(10) 0.0000 -0.5164(15) 0.110(6) Uani 1 2 d S . .
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'
Co Co 0.3494 0.9721 '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'
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
_geom_angle_publ_flag
N3 Co1 N3 180.0(4) . 7_656 ?
N3 Co1 N2 90.5(3) . 7_656 ?
N3 Co1 N2 89.5(3) 7_656 7_656 ?
N3 Co1 N2 89.5(3) . . ?
N3 Co1 N2 90.5(3) 7_656 . ?
N2 Co1 N2 180.0(4) 7_656 . ?
N3 Co1 N1 89.5(3) . 7_656 ?
N3 Co1 N1 90.5(3) 7_656 7_656 ?
N2 Co1 N1 86.7(3) 7_656 7_656 ?
N2 Co1 N1 93.3(3) . 7_656 ?
N3 Co1 N1 90.5(3) . . ?
N3 Co1 N1 89.5(3) 7_656 . ?
N2 Co1 N1 93.3(3) 7_656 . ?
N2 Co1 N1 86.7(3) . . ?
N1 Co1 N1 180.0(3) 7_656 . ?
N6 Co2 N6 180.0 5_554 . ?
N6 Co2 N5 89.6(3) 5_554 5_554 ?
N6 Co2 N5 90.4(3) . 5_554 ?
N6 Co2 N5 90.4(3) 5_554 . ?
N6 Co2 N5 89.6(3) . . ?
N5 Co2 N5 180.0(3) 5_554 . ?
N6 Co2 N5 90.4(3) 5_554 2 ?
N6 Co2 N5 89.6(3) . 2 ?
N5 Co2 N5 90.2(5) 5_554 2 ?
N5 Co2 N5 89.8(5) . 2 ?
N6 Co2 N5 89.6(3) 5_554 6_554 ?
N6 Co2 N5 90.4(3) . 6_554 ?
N5 Co2 N5 89.8(5) 5_554 6_554 ?
N5 Co2 N5 90.2(5) . 6_554 ?
N5 Co2 N5 180.0(3) 2 6_554 ?
C5 N1 C1 114.2(9) . . ?
C5 N1 Co1 122.3(6) . . ?
C1 N1 Co1 123.3(7) . . ?
C20 N2 C24 115.7(7) . . ?
C20 N2 Co1 124.0(6) . . ?
C24 N2 Co1 120.0(6) . . ?
C01 N3 Co1 155.0(7) . . ?
C8 N4 C12 113.9(10) . . ?
C17 N5 C18 116.8(13) . . ?
C17 N5 Co2 118.7(11) . . ?
C18 N5 Co2 124.5(9) . . ?
C02 N6 Co2 160.1(10) . . ?
C27 N7 C27 123.3(7) 2_565 . ?
N1 C1 C2 125.2(10) . . ?
C3 C2 C1 119.7(10) . . ?
C2 C3 C4 116.4(10) . . ?
C2 C3 C6 120.3(10) . . ?
C4 C3 C6 123.2(10) . . ?
C3 C4 C5 119.6(9) . . ?
N1 C5 C4 124.9(9) . . ?
C7 C6 C3 125.6(10) . . ?
C6 C7 C8 125.3(10) . . ?
N4 C8 C9 121.8(9) . . ?
N4 C8 C7 119.7(10) . . ?
C9 C8 C7 118.5(10) . . ?
C10 C9 C8 118.7(11) . . ?
C11 C10 C9 123.7(13) . . ?
C10 C11 C12 115.9(13) . . ?
C11 C12 N4 125.8(11) . . ?
C11 C12 C13 115.4(14) . . ?
N4 C12 C13 118.8(15) . . ?
C14 C13 C12 108(2) . . ?
C13 C14 C15 113.5(19) . . ?
C19 C15 C16 118.1(17) . . ?
C19 C15 C14 121.8(18) . . ?
C16 C15 C14 120.1(16) . . ?
C15 C16 C17 119.1(13) . . ?
N5 C17 C16 117.7(14) . . ?
C19 C18 N5 125.6(15) . . ?
C15 C19 C18 122.7(18) . . ?
N2 C20 C21 124.0(8) . . ?
C20 C21 C22 121.3(8) . . ?
C21 C22 C23 114.8(7) . . ?
C21 C22 C25 121.0(7) . . ?
C23 C22 C25 124.2(8) . . ?
C22 C23 C24 120.0(8) . . ?
N2 C24 C23 124.1(8) . . ?
C26 C25 C22 127.9(8) . . ?
C25 C26 C27 124.5(8) . . ?
N7 C27 C28 120.8(7) . . ?
N7 C27 C26 120.8(7) . . ?
C28 C27 C26 118.3(7) . . ?
C29 C28 C27 107.5(7) . . ?
C28 C29 C28 134.9(8) 2_565 . ?
N3 C01 S1 178.0(9) . . ?
N6 C02 S2 174.8(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.059(7) . ?
Co1 N3 2.059(7) 7_656 ?
Co1 N2 2.218(6) 7_656 ?
Co1 N2 2.218(6) . ?
Co1 N1 2.234(8) 7_656 ?
Co1 N1 2.234(8) . ?
Co2 N6 2.1696(3) 5_554 ?
Co2 N6 2.1696(3) . ?
Co2 N5 2.223(11) 5_554 ?
Co2 N5 2.223(11) . ?
Co2 N5 2.223(11) 2 ?
Co2 N5 2.223(11) 6_554 ?
S1 C01 1.639(10) . ?
S2 C02 1.502(14) . ?
N1 C5 1.319(11) . ?
N1 C1 1.327(12) . ?
N2 C20 1.315(11) . ?
N2 C24 1.320(10) . ?
N3 C01 1.134(10) . ?
N4 C8 1.355(12) . ?
N4 C12 1.382(16) . ?
N5 C17 1.344(15) . ?
N5 C18 1.352(16) . ?
N6 C02 1.078(14) . ?
N7 C27 1.312(8) 2_565 ?
N7 C27 1.313(8) . ?
C1 C2 1.373(14) . ?
C2 C3 1.365(14) . ?
C3 C4 1.371(13) . ?
C3 C6 1.476(14) . ?
C4 C5 1.384(13) . ?
C6 C7 1.311(13) . ?
C7 C8 1.461(13) . ?
C8 C9 1.383(14) . ?
C9 C10 1.352(15) . ?
C10 C11 1.291(17) . ?
C11 C12 1.373(19) . ?
C12 C13 1.66(3) . ?
C13 C14 1.111(17) . ?
C14 C15 1.67(2) . ?
C15 C19 1.29(2) . ?
C15 C16 1.390(19) . ?
C16 C17 1.506(18) . ?
C18 C19 1.324(17) . ?
C20 C21 1.371(12) . ?
C21 C22 1.377(11) . ?
C22 C23 1.382(11) . ?
C22 C25 1.488(11) . ?
C23 C24 1.391(12) . ?
C25 C26 1.303(11) . ?
C26 C27 1.437(11) . ?
C27 C28 1.393(11) . ?
C28 C29 1.322(9) . ?
C29 C28 1.322(9) 2_565 ?
