#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312772.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_4312772
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            'C63 H48 Co1.5 N9 S3'
_chemical_formula_weight         1115.68
_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                 119.879(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8676(10)
_cell_length_b                   32.6591(13)
_cell_length_c                   15.0359(7)
_cell_measurement_temperature    293(2)
_cell_volume                     8459.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15999
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.404
_exptl_crystal_colour            scarlet
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         9423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1278P)²+9.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2872
_reflns_number_gt                4877
_reflns_number_total             9423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345929si20030529_081404_1.cif
_cod_data_source_block           compound1
_cod_original_formula_sum        'C63 H48 Co1.50 N9 S3'
_cod_database_code               4312772
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 0.0000 0.5000 0.0000 0.0722(4) Uani 1 4 d S . .
Co2 Co 0.7500 0.2500 1.0000 0.0542(3) Uani 1 2 d S . .
S1 S 0.2277(2) 0.5000 -0.0240(3) 0.1359(11) Uani 1 2 d S . .
S2 S 0.66296(16) 0.15827(6) 1.1651(2) 0.1339(9) Uani 1 1 d . . .
N1 N 0.0211(3) 0.45057(15) 0.1105(3) 0.0829(12) Uani 1 1 d . . .
N2 N 0.6231(2) 0.26076(12) 0.8956(3) 0.0670(9) Uani 1 1 d . . .
N3 N 0.1176(4) 0.5000 0.0386(5) 0.0898(18) Uani 1 2 d S . .
N4 N 0.7266(2) 0.21895(12) 1.1022(3) 0.0661(9) Uani 1 1 d . . .
N5 N 0.7668(2) 0.30778(11) 1.0842(3) 0.0619(9) Uani 1 1 d . . .
C1 C -0.0350(4) 0.4223(2) 0.0907(5) 0.0957(17) Uani 1 1 d . . .
H1 H -0.0820 0.4243 0.0297 0.115 Uiso 1 1 calc R . .
C2 C -0.0252(4) 0.3908(2) 0.1572(5) 0.0970(17) Uani 1 1 d . . .
H2 H -0.0646 0.3717 0.1399 0.116 Uiso 1 1 calc R . .
C3 C 0.0419(3) 0.38776(17) 0.2478(4) 0.0759(13) Uani 1 1 d . . .
C4 C 0.0997(4) 0.41558(19) 0.2681(4) 0.0883(16) Uani 1 1 d . . .
H4 H 0.1466 0.4142 0.3294 0.106 Uiso 1 1 calc R . .
C5 C 0.0876(4) 0.44666(17) 0.1947(4) 0.0850(15) Uani 1 1 d . . .
H5 H 0.1279 0.4645 0.2073 0.102 Uiso 1 1 calc R . .
C6 C 0.0542(3) 0.35422(18) 0.3201(4) 0.0802(13) Uani 1 1 d . . .
H6 H 0.0110 0.3390 0.3081 0.096 Uiso 1 1 calc R . .
C7 C 0.1196(3) 0.34420(18) 0.3983(4) 0.0791(13) Uani 1 1 d . . .
H7 H 0.1613 0.3610 0.4112 0.095 Uiso 1 1 calc R . .
C8 C 0.1380(3) 0.30927(16) 0.4715(3) 0.0688(12) Uani 1 1 d . . .
C9 C 0.2155(3) 0.30148(16) 0.5405(3) 0.0680(11) Uani 1 1 d . . .
H9 H 0.2527 0.3190 0.5414 0.082 Uiso 1 1 calc R . .
C10 C 0.2398(3) 0.26891(15) 0.6078(3) 0.0633(11) Uani 1 1 d . . .
C11 C 0.1842(3) 0.24363(17) 0.6061(4) 0.0731(12) Uani 1 1 d . . .
H11 H 0.1992 0.2215 0.6509 0.088 Uiso 1 1 calc R . .
C12 C 0.1062(3) 0.2503(2) 0.5389(4) 0.0834(14) Uani 1 1 d . . .
H12 H 0.0692 0.2327 0.5383 0.100 Uiso 1 1 calc R . .
C13 C 0.0830(3) 0.28364(19) 0.4720(4) 0.0790(14) Uani 1 1 d . . .
H13 H 0.0305 0.2886 0.4277 0.095 Uiso 1 1 calc R . .
C14 C 0.3218(3) 0.26044(16) 0.6805(4) 0.0703(12) Uani 1 1 d . . .
H14 H 0.3328 0.2385 0.7252 0.084 Uiso 1 1 calc R . .
C15 C 0.3810(3) 0.28127(17) 0.6879(4) 0.0779(13) Uani 1 1 d . . .
H15 H 0.3699 0.3033 0.6435 0.093 Uiso 1 1 calc R . .
C16 C 0.4633(3) 0.27282(16) 0.7601(4) 0.0721(12) Uani 1 1 d . . .
C17 C 0.4900(3) 0.24289(18) 0.8333(4) 0.0826(14) Uani 1 1 d . . .
H17 H 0.4550 0.2259 0.8396 0.099 Uiso 1 1 calc R . .
C18 C 0.5692(3) 0.23783(18) 0.8984(4) 0.0791(14) Uani 1 1 d . . .
H18 H 0.5854 0.2170 0.9470 0.095 Uiso 1 1 calc R . .
C19 C 0.5197(4) 0.2962(2) 0.7553(5) 0.0992(19) Uani 1 1 d . . .
H19 H 0.5052 0.3167 0.7062 0.119 Uiso 1 1 calc R . .
C20 C 0.5964(3) 0.28906(17) 0.8221(4) 0.0832(15) Uani 1 1 d . . .
H20 H 0.6325 0.3051 0.8160 0.100 Uiso 1 1 calc R . .
C21 C 0.7555(3) 0.34469(15) 1.0431(4) 0.0761(13) Uani 1 1 d . . .
H21 H 0.7333 0.3464 0.9722 0.091 Uiso 1 1 calc R . .
C22 C 0.7741(4) 0.38045(15) 1.0968(4) 0.0823(15) Uani 1 1 d . . .
H22 H 0.7640 0.4053 1.0624 0.099 Uiso 1 1 calc R . .
C23 C 0.8083(3) 0.37979(14) 1.2037(4) 0.0726(13) Uani 1 1 d . . .
C24 C 0.8212(4) 0.34095(15) 1.2477(4) 0.0813(15) Uani 1 1 d . . .
H24 H 0.8446 0.3382 1.3186 0.098 Uiso 1 1 calc R . .
C25 C 0.7995(4) 0.30675(14) 1.1868(4) 0.0764(14) Uani 1 1 d . . .
H25 H 0.8079 0.2813 1.2184 0.092 Uiso 1 1 calc R . .
C26 C 0.8302(4) 0.41790(14) 1.2610(4) 0.0832(15) Uani 1 1 d . . .
H26 H 0.8215 0.4416 1.2224 0.100 Uiso 1 1 calc R . .
C27 C 0.8608(4) 0.42329(14) 1.3608(4) 0.0835(15) Uani 1 1 d . . .
H27 H 0.8722 0.3999 1.4009 0.100 Uiso 1 1 calc R . .
C28 C 0.8786(4) 0.46295(16) 1.4146(4) 0.0816(15) Uani 1 1 d . . .
C29 C 0.9156(4) 0.46354(17) 1.5208(4) 0.0941(19) Uani 1 1 d . . .
H29 H 0.9279 0.4390 1.5568 0.113 Uiso 1 1 calc R . .
C30 C 0.9344(7) 0.5000 1.5734(7) 0.103(3) Uani 1 2 d S . .
H30 H 0.953(4) 0.5000 1.631(6) 0.062(19) Uiso 1 2 d S . .
C31 C 0.8615(5) 0.5000 1.3635(6) 0.078(2) Uani 1 2 d S . .
H31 H 0.837(3) 0.5000 1.292(5) 0.044(13) Uiso 1 2 d S . .
C32 C 0.1633(6) 0.5000 0.0130(7) 0.088(2) Uani 1 2 d S . .
C33 C 0.7015(3) 0.19373(15) 1.1299(4) 0.0671(11) Uani 1 1 d . . .
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 5_565 . ?
N3 Co1 N1 91.35(19) 5_565 6 ?
N3 Co1 N1 88.65(19) . 6 ?
N3 Co1 N1 88.65(19) 5_565 2_565 ?
N3 Co1 N1 91.35(19) . 2_565 ?
N1 Co1 N1 180.000(1) 6 2_565 ?
N3 Co1 N1 88.65(19) 5_565 . ?
N3 Co1 N1 91.35(19) . . ?
N1 Co1 N1 85.7(2) 6 . ?
N1 Co1 N1 94.3(2) 2_565 . ?
N3 Co1 N1 91.35(19) 5_565 5_565 ?
N3 Co1 N1 88.65(19) . 5_565 ?
N1 Co1 N1 94.3(2) 6 5_565 ?
N1 Co1 N1 85.7(2) 2_565 5_565 ?
N1 Co1 N1 180.00(17) . 5_565 ?
N4 Co2 N4 180.000(1) . 7_657 ?
N4 Co2 N5 88.94(14) . 7_657 ?
N4 Co2 N5 91.06(14) 7_657 7_657 ?
N4 Co2 N5 91.06(14) . . ?
N4 Co2 N5 88.94(14) 7_657 . ?
N5 Co2 N5 180.000(1) 7_657 . ?
N4 Co2 N2 90.36(15) . . ?
N4 Co2 N2 89.64(15) 7_657 . ?
N5 Co2 N2 86.35(14) 7_657 . ?
N5 Co2 N2 93.65(14) . . ?
N4 Co2 N2 89.64(15) . 7_657 ?
N4 Co2 N2 90.36(15) 7_657 7_657 ?
N5 Co2 N2 93.65(14) 7_657 7_657 ?
N5 Co2 N2 86.35(14) . 7_657 ?
N2 Co2 N2 180.000(1) . 7_657 ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Co1 121.7(4) . . ?
C1 N1 Co1 120.4(4) . . ?
C18 N2 C20 115.1(4) . . ?
C18 N2 Co2 122.4(3) . . ?
C20 N2 Co2 122.4(3) . . ?
C32 N3 Co1 149.3(7) . . ?
C33 N4 Co2 156.9(4) . . ?
C21 N5 C25 115.6(4) . . ?
C21 N5 Co2 124.8(3) . . ?
C25 N5 Co2 119.1(3) . . ?
N1 C1 C2 122.9(6) . . ?
C3 C2 C1 119.8(6) . . ?
C2 C3 C4 118.1(5) . . ?
C2 C3 C6 120.9(5) . . ?
C4 C3 C6 120.9(5) . . ?
C3 C4 C5 119.8(5) . . ?
N1 C5 C4 121.3(6) . . ?
C7 C6 C3 125.7(6) . . ?
C6 C7 C8 129.1(6) . . ?
C13 C8 C9 118.2(5) . . ?
C13 C8 C7 124.2(5) . . ?
C9 C8 C7 117.6(5) . . ?
C10 C9 C8 122.9(5) . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C14 119.1(4) . . ?
C9 C10 C14 123.0(4) . . ?
C10 C11 C12 121.3(5) . . ?
C11 C12 C13 119.8(5) . . ?
C8 C13 C12 120.0(5) . . ?
C15 C14 C10 125.5(5) . . ?
C14 C15 C16 125.8(5) . . ?
C17 C16 C19 115.8(5) . . ?
C17 C16 C15 124.9(5) . . ?
C19 C16 C15 119.3(5) . . ?
C16 C17 C18 120.1(5) . . ?
N2 C18 C17 124.1(5) . . ?
C20 C19 C16 120.2(5) . . ?
N2 C20 C19 124.6(5) . . ?
N5 C21 C22 124.9(5) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 115.4(4) . . ?
C24 C23 C26 124.7(4) . . ?
C22 C23 C26 119.9(4) . . ?
C25 C24 C23 120.1(4) . . ?
N5 C25 C24 123.9(4) . . ?
C27 C26 C23 128.4(4) . . ?
C26 C27 C28 126.1(4) . . ?
C31 C28 C29 118.1(5) . . ?
C31 C28 C27 122.6(5) . . ?
C29 C28 C27 119.3(4) . . ?
C30 C29 C28 120.8(5) . . ?
C29 C30 C29 120.0(8) . 2_565 ?
C28 C31 C28 122.2(7) 2_565 . ?
N3 C32 S1 179.7(9) . . ?
N4 C33 S2 177.8(5) . . ?
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 2.107(8) 5_565 ?
Co1 N3 2.107(8) . ?
Co1 N1 2.201(4) 6 ?
Co1 N1 2.201(4) 2_565 ?
Co1 N1 2.201(4) . ?
Co1 N1 2.201(4) 5_565 ?
Co2 N4 2.078(4) . ?
Co2 N4 2.078(4) 7_657 ?
Co2 N5 2.203(4) 7_657 ?
Co2 N5 2.203(4) . ?
Co2 N2 2.236(4) . ?
Co2 N2 2.236(4) 7_657 ?
S1 C32 1.630(11) . ?
S2 C33 1.616(5) . ?
N1 C5 1.303(7) . ?
N1 C1 1.362(8) . ?
N2 C18 1.324(6) . ?
N2 C20 1.331(6) . ?
N3 C32 1.150(10) . ?
N4 C33 1.143(6) . ?
N5 C21 1.322(6) . ?
N5 C25 1.343(6) . ?
C1 C2 1.378(9) . ?
C2 C3 1.354(8) . ?
C3 C4 1.374(8) . ?
C3 C6 1.476(8) . ?
C4 C5 1.428(8) . ?
C6 C7 1.287(7) . ?
C7 C8 1.498(7) . ?
C8 C13 1.379(8) . ?
C8 C9 1.385(7) . ?
C9 C10 1.380(7) . ?
C10 C11 1.368(7) . ?
C10 C14 1.467(6) . ?
C11 C12 1.383(7) . ?
C12 C13 1.395(8) . ?
C14 C15 1.316(7) . ?
C15 C16 1.469(7) . ?
C16 C17 1.366(8) . ?
C16 C19 1.387(8) . ?
C17 C18 1.388(7) . ?
C19 C20 1.363(8) . ?
C21 C22 1.362(7) . ?
C22 C23 1.400(7) . ?
C23 C24 1.394(7) . ?
C23 C26 1.451(7) . ?
C24 C25 1.371(7) . ?
C26 C27 1.320(7) . ?
C27 C28 1.474(7) . ?
C28 C31 1.382(6) . ?
C28 C29 1.385(7) . ?
C29 C30 1.375(7) . ?
C30 C29 1.375(7) 2_565 ?
C31 C28 1.382(6) 2_565 ?
