#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329361.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_4329361
loop_
_publ_author_name
'Jia Li'
'Jun Tao'
'Rong-Bin Huang'
'Lan-Sun Zheng'
_publ_contact_author_address
;
Department of Chemistry
Xiamen University
Xiamen 361005
P. R. China
;
_publ_contact_author_email       taojun@xmu.edu.cn
_publ_contact_author_name        'Prof. Jun Tao'
_publ_contact_author_phone       86-592-2188138
_publ_section_title
;
 Magnetic Nanosized {MII24}-Wheel-Based (M = Co, Ni) Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5988
_journal_page_last               5990
_journal_paper_doi               10.1021/ic300487a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C18 H50 Co4 O26 S6'
_chemical_formula_weight         1110.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.402(4)
_cell_length_b                   27.402(4)
_cell_length_c                   28.865(6)
_cell_measurement_temperature    173(2)
_cell_volume                     18770(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1590
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60232
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_correction_T_min  0.8290
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             10260
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0866
_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)+(0.1126P)²+43.3097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                5457
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300487a_si_002_2.cif
_cod_data_source_block           1guests
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4329361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co1 Co 1.17716(4) 0.35182(4) 1.02918(3) 0.0364(3) Uani 1 1 d .
Co2 Co 1.04479(4) 0.28346(4) 1.03697(3) 0.0380(3) Uani 1 1 d .
Co3 Co 0.93184(4) 0.15820(4) 1.02976(3) 0.0389(3) Uani 1 1 d .
Co4 Co 0.96863(4) 0.24237(4) 0.94740(3) 0.0371(3) Uani 1 1 d .
O1W O 0.9657(2) 0.1152(2) 1.06327(19) 0.0522(14) Uani 1 1 d .
O1 O 1.1513(2) 0.4044(2) 1.05618(18) 0.0434(12) Uani 1 1 d .
O2 O 1.0636(2) 0.3455(2) 1.08327(18) 0.0469(13) Uani 1 1 d .
O3 O 1.0045(2) 0.3915(2) 1.23416(18) 0.0439(12) Uani 1 1 d .
O4 O 1.0509(3) 0.4832(2) 1.2527(2) 0.0633(17) Uani 1 1 d .
C1 C 1.1112(3) 0.3910(3) 1.0853(3) 0.0433(19) Uani 1 1 d .
C2 C 1.0453(3) 0.4416(3) 1.2301(3) 0.0416(18) Uani 1 1 d .
C3 C 1.1211(3) 0.4291(3) 1.1248(3) 0.0418(18) Uani 1 1 d .
C4 C 1.1742(3) 0.4782(4) 1.1298(3) 0.057(2) Uani 1 1 d .
H4A H 1.2032 0.4870 1.1077 0.068 Uiso 1 1 calc R
C5 C 1.1837(4) 0.5137(4) 1.1677(3) 0.062(3) Uani 1 1 d .
H5A H 1.2193 0.5468 1.1712 0.075 Uiso 1 1 calc R
C6 C 1.1425(4) 0.5013(4) 1.1993(3) 0.061(2) Uani 1 1 d .
H6A H 1.1498 0.5260 1.2248 0.073 Uiso 1 1 calc R
C7 C 1.0891(3) 0.4524(3) 1.1951(3) 0.0406(18) Uani 1 1 d .
C8 C 1.0795(3) 0.4167(3) 1.1575(2) 0.0391(17) Uani 1 1 d .
H8A H 1.0439 0.3834 1.1543 0.047 Uiso 1 1 calc R
O5 O 1.00463(19) 0.21455(18) 0.99688(16) 0.0354(11) Uani 1 1 d .
H5 H 1.0282 0.1990 0.9846 0.042 Uiso 1 1 calc R
O6 O 0.90346(19) 0.20627(19) 0.99648(16) 0.0369(11) Uani 1 1 d .
H6 H 0.9101 0.2372 1.0185 0.044 Uiso 1 1 calc R
O7 O 1.1117(2) 0.2768(2) 1.06778(16) 0.0408(12) Uani 1 1 d .
O8 O 1.1668(2) 0.2343(2) 1.09049(18) 0.0454(13) Uani 1 1 d .
O9 O 1.0666(2) 0.1850(2) 1.10440(18) 0.0487(14) Uani 1 1 d .
O10 O 1.1006(2) 0.1955(2) 1.02557(17) 0.0430(12) Uani 1 1 d .
S1 S 1.11119(8) 0.22191(8) 1.07215(6) 0.0387(4) Uani 1 1 d .
O11 O 1.10790(19) 0.3230(2) 0.98319(17) 0.0393(12) Uani 1 1 d .
O12 O 1.1088(2) 0.2512(2) 0.93472(19) 0.0512(14) Uani 1 1 d .
O13 O 1.0482(2) 0.2871(2) 0.91553(16) 0.0388(12) Uani 1 1 d .
O14 O 1.1484(2) 0.3464(2) 0.90672(19) 0.0571(15) Uani 1 1 d .
S2 S 1.10383(8) 0.30202(8) 0.93380(6) 0.0376(4) Uani 1 1 d .
O15 O 1.2340(3) 0.4140(2) 0.9834(2) 0.0614(16) Uani 1 1 d .
S3 S 1.22481(14) 0.45842(14) 0.96571(12) 0.0950(10) Uani 1 1 d .
C9 C 1.2684(7) 0.4829(6) 0.9154(5) 0.149(7) Uani 1 1 d .
H9A H 1.2532 0.4534 0.8916 0.223 Uiso 1 1 calc R
H9B H 1.3067 0.4919 0.9235 0.223 Uiso 1 1 calc R
H9C H 1.2691 0.5167 0.9035 0.223 Uiso 1 1 calc R
C10 C 1.2666(8) 0.5198(5) 1.0009(5) 0.156(7) Uani 1 1 d .
H10A H 1.2483 0.5151 1.0310 0.233 Uiso 1 1 calc R
H10B H 1.2702 0.5532 0.9854 0.233 Uiso 1 1 calc R
H10C H 1.3041 0.5244 1.0055 0.233 Uiso 1 1 calc R
O16 O 0.9755(2) 0.2287(2) 1.07996(17) 0.0492(14) Uani 1 1 d .
S4 S 0.97483(11) 0.24161(11) 1.13229(8) 0.0647(7) Uani 1 1 d .
C11 C 0.9214(4) 0.2617(4) 1.1353(3) 0.068(3) Uani 1 1 d .
H11A H 0.9356 0.2989 1.1211 0.102 Uiso 1 1 calc R
H11B H 0.9119 0.2633 1.1678 0.102 Uiso 1 1 calc R
H11C H 0.8876 0.2340 1.1188 0.102 Uiso 1 1 calc R
C12 C 0.9394(5) 0.1744(4) 1.1600(4) 0.077(3) Uani 1 1 d .
H12A H 0.9641 0.1580 1.1603 0.116 Uiso 1 1 calc R
H12B H 0.9048 0.1494 1.1430 0.116 Uiso 1 1 calc R
H12C H 0.9300 0.1789 1.1919 0.116 Uiso 1 1 calc R
O17 O 0.9962(2) 0.3128(2) 0.99886(18) 0.0452(13) Uani 1 1 d .
S5 S 1.01483(11) 0.37576(9) 0.99771(9) 0.0615(6) Uani 1 1 d .
C13 C 0.9540(4) 0.3784(4) 0.9847(4) 0.074(3) Uani 1 1 d .
H13A H 0.9285 0.3652 1.0114 0.111 Uiso 1 1 calc R
H13B H 0.9351 0.3543 0.9579 0.111 Uiso 1 1 calc R
H13C H 0.9642 0.4173 0.9774 0.111 Uiso 1 1 calc R
C14 C 1.0518(4) 0.4026(4) 0.9443(4) 0.084(4) Uani 1 1 d .
H14A H 1.0880 0.4034 0.9457 0.126 Uiso 1 1 calc R
H14B H 1.0586 0.4408 0.9392 0.126 Uiso 1 1 calc R
H14C H 1.0293 0.3781 0.9187 0.126 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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
O4 Co1 O6 94.9(2) 15_547 11_667
O4 Co1 O1 82.9(2) 15_547 .
O6 Co1 O1 177.3(2) 11_667 .
O4 Co1 O15 90.5(3) 15_547 .
O6 Co1 O15 86.0(2) 11_667 .
O1 Co1 O15 92.6(2) . .
O4 Co1 O11 168.7(2) 15_547 .
O6 Co1 O11 95.77(19) 11_667 .
O1 Co1 O11 86.6(2) . .
O15 Co1 O11 94.1(2) . .
O4 Co1 O7 97.3(2) 15_547 .
O6 Co1 O7 88.50(19) 11_667 .
O1 Co1 O7 93.21(19) . .
O15 Co1 O7 170.8(2) . .
O11 Co1 O7 79.16(18) . .
O5 Co2 O2 164.4(2) . .
O5 Co2 O7 104.56(19) . .
O2 Co2 O7 85.8(2) . .
O5 Co2 O16 78.29(19) . .
O2 Co2 O16 88.3(2) . .
O7 Co2 O16 101.4(2) . .
O5 Co2 O11 89.00(19) . .
O2 Co2 O11 104.4(2) . .
O7 Co2 O11 80.55(18) . .
O16 Co2 O11 167.2(2) . .
O5 Co2 O17 84.69(19) . .
O2 Co2 O17 88.2(2) . .
O7 Co2 O17 163.7(2) . .
O16 Co2 O17 93.5(2) . .
O11 Co2 O17 86.33(19) . .
O5 Co3 O1W 95.8(2) . .
O5 Co3 O12 173.7(2) . 12_547
O1W Co3 O12 88.2(2) . 12_547
O5 Co3 O6 80.74(19) . .
O1W Co3 O6 176.0(2) . .
O12 Co3 O6 95.0(2) 12_547 .
O5 Co3 O10 93.20(19) . 12_547
O1W Co3 O10 90.8(2) . 12_547
O12 Co3 O10 91.5(2) 12_547 12_547
O6 Co3 O10 91.42(19) . 12_547
O5 Co3 O16 75.43(19) . .
O1W Co3 O16 89.4(2) . .
O12 Co3 O16 99.9(2) 12_547 .
O6 Co3 O16 87.73(19) . .
O10 Co3 O16 168.6(2) 12_547 .
O3 Co4 O5 172.6(2) 8_644 .
O3 Co4 O8 92.4(2) 8_644 12_547
O5 Co4 O8 94.12(19) . 12_547
O3 Co4 O6 104.31(19) 8_644 .
O5 Co4 O6 79.16(18) . .
O8 Co4 O6 90.94(19) 12_547 .
O3 Co4 O13 87.0(2) 8_644 .
O5 Co4 O13 88.28(18) . .
O8 Co4 O13 100.73(19) 12_547 .
O6 Co4 O13 163.47(19) . .
O3 Co4 O17 93.2(2) 8_644 .
O5 Co4 O17 81.06(18) . .
O8 Co4 O17 169.0(2) 12_547 .
O6 Co4 O17 78.45(18) . .
O13 Co4 O17 89.09(19) . .
C1 O1 Co1 126.5(5) . .
C1 O2 Co2 124.0(5) . .
C2 O3 Co4 125.7(5) . 6_665
C2 O4 Co1 144.6(5) . 14_567
O2 C1 O1 124.1(7) . .
O2 C1 C3 117.5(7) . .
O1 C1 C3 118.3(7) . .
O4 C2 O3 125.3(7) . .
O4 C2 C7 117.0(7) . .
O3 C2 C7 117.8(7) . .
C8 C3 C4 119.6(7) . .
C8 C3 C1 121.1(7) . .
C4 C3 C1 119.3(7) . .
C5 C4 C3 119.2(7) . .
C6 C5 C4 120.7(8) . .
C5 C6 C7 121.2(8) . .
C8 C7 C6 118.3(7) . .
C8 C7 C2 122.7(7) . .
C6 C7 C2 118.9(7) . .
C3 C8 C7 121.1(7) . .
Co2 O5 Co3 108.1(2) . .
Co2 O5 Co4 100.8(2) . .
Co3 O5 Co4 97.63(19) . .
Co1 O6 Co3 125.5(2) 12_547 .
Co1 O6 Co4 115.1(2) 12_547 .
Co3 O6 Co4 96.39(19) . .
S1 O7 Co2 122.9(3) . .
S1 O7 Co1 124.3(3) . .
Co2 O7 Co1 92.47(18) . .
S1 O8 Co4 124.6(3) . 11_667
S1 O10 Co3 124.6(3) . 11_667
O9 S1 O8 109.7(3) . .
O9 S1 O10 110.3(3) . .
O8 S1 O10 111.2(3) . .
O9 S1 O7 109.4(3) . .
O8 S1 O7 107.9(3) . .
O10 S1 O7 108.3(3) . .
S2 O11 Co1 127.7(3) . .
S2 O11 Co2 126.4(3) . .
Co1 O11 Co2 94.57(19) . .
S2 O12 Co3 135.2(3) . 11_667
S2 O13 Co4 129.5(3) . .
O14 S2 O13 111.3(3) . .
O14 S2 O12 111.6(4) . .
O13 S2 O12 108.6(3) . .
O14 S2 O11 108.5(3) . .
O13 S2 O11 108.2(3) . .
O12 S2 O11 108.6(3) . .
S3 O15 Co1 122.1(4) . .
O15 S3 C9 103.7(6) . .
O15 S3 C10 106.7(7) . .
C9 S3 C10 96.6(8) . .
S4 O16 Co2 120.9(3) . .
S4 O16 Co3 140.2(3) . .
Co2 O16 Co3 97.8(2) . .
O16 S4 C12 105.2(4) . .
O16 S4 C11 102.8(4) . .
C12 S4 C11 100.8(5) . .
S5 O17 Co2 120.4(3) . .
S5 O17 Co4 137.0(3) . .
Co2 O17 Co4 91.18(19) . .
O17 S5 C13 105.2(4) . .
O17 S5 C14 106.4(4) . .
C13 S5 C14 98.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.015(5) 15_547
Co1 O6 2.015(5) 11_667
Co1 O1 2.051(5) .
Co1 O15 2.101(6) .
Co1 O11 2.119(5) .
Co1 O7 2.235(5) .
Co2 O5 2.009(5) .
Co2 O2 2.016(5) .
Co2 O7 2.125(5) .
Co2 O16 2.132(5) .
Co2 O11 2.168(5) .
Co2 O17 2.170(5) .
Co3 O5 2.045(5) .
Co3 O1W 2.068(5) .
Co3 O12 2.066(5) 12_547
Co3 O6 2.070(5) .
Co3 O10 2.102(5) 12_547
Co3 O16 2.225(5) .
Co4 O3 2.035(5) 8_644
Co4 O5 2.085(5) .
Co4 O8 2.101(5) 12_547
Co4 O6 2.100(5) .
Co4 O13 2.105(5) .
Co4 O17 2.247(5) .
O1 C1 1.282(9) .
O2 C1 1.277(9) .
O3 C2 1.270(9) .
O3 Co4 2.036(5) 6_665
O4 C2 1.254(9) .
O4 Co1 2.015(5) 14_567
C1 C3 1.478(11) .
C2 C7 1.482(10) .
C3 C8 1.385(10) .
C3 C4 1.411(11) .
C4 C5 1.399(11) .
C5 C6 1.355(11) .
C6 C7 1.411(11) .
C7 C8 1.394(10) .
O6 Co1 2.015(5) 12_547
O7 S1 1.504(5) .
O8 S1 1.483(5) .
O8 Co4 2.101(5) 11_667
O9 S1 1.465(5) .
O10 S1 1.486(5) .
O10 Co3 2.102(5) 11_667
O11 S2 1.520(5) .
O12 S2 1.466(5) .
O12 Co3 2.066(5) 11_667
O13 S2 1.464(5) .
O14 S2 1.447(6) .
O15 S3 1.454(6) .
S3 C9 1.783(13) .
S3 C10 1.802(13) .
O16 S4 1.554(5) .
S4 C12 1.785(10) .
S4 C11 1.807(9) .
O17 S5 1.534(5) .
S5 C13 1.746(9) .
S5 C14 1.789(10) .
