#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210248.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_7210248
loop_
_publ_author_name
'Wang, Yu-Hong'
'Jiang, Jian-Bing'
'Wang, Peng'
'Sun, Xiao-Lu'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Polymeric supertetrahedral InS clusters assembled by new linkages
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6040
_journal_paper_doi               10.1039/c3ce40270c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C90 H222 Co8 In16 N30 O5 S37'
_chemical_formula_weight         5299.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            8
_cell_length_a                   24.8713(15)
_cell_length_b                   28.3131(16)
_cell_length_c                   52.118(3)
_cell_measurement_temperature    296(2)
_cell_volume                     36701(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            72053
_diffrn_reflns_theta_full        19.94
_diffrn_reflns_theta_max         19.94
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.6340
_exptl_absorpt_correction_T_min  0.3671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             20608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         4.639
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+5000.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                3154
_reflns_number_total             4052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40270c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-F 2uv 2vw '
_cod_original_sg_symbol_H-M      'F d d d   '
_cod_database_code               7210248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.07090(12) 0.07674(11) 0.09933(5) 0.0655(9) Uani 1 1 d . . .
Co2 Co 0.1032(2) 0.3474(2) -0.01678(11) 0.1429(19) Uani 1 1 d U . .
In1 In -0.03936(8) 0.26663(7) 0.04634(4) 0.0887(7) Uani 1 1 d . . .
In2 In 0.07099(7) 0.17218(7) 0.04566(3) 0.0770(6) Uani 1 1 d . . .
In3 In 0.07133(8) 0.27233(7) 0.09952(4) 0.0835(7) Uani 1 1 d . . .
In4 In -0.04238(7) 0.17352(7) 0.09996(3) 0.0812(6) Uani 1 1 d . . .
S2 S 0.0127(3) 0.2176(3) 0.01767(13) 0.092(2) Uani 1 1 d . A .
S3 S -0.1011(3) 0.2209(3) 0.07266(14) 0.091(2) Uani 1 1 d . A .
S4 S 0.0152(3) 0.3208(3) 0.07184(15) 0.097(2) Uani 1 1 d . A .
S5 S 0.1250 0.1250 0.01714(17) 0.084(3) Uani 1 2 d S . .
S6 S 0.0138(2) 0.1213(2) 0.07307(11) 0.0720(17) Uani 1 1 d . A .
S7 S 0.1297(3) 0.2222(2) 0.07235(11) 0.0721(17) Uani 1 1 d . . .
S8 S -0.1025(4) 0.1250 0.1250 0.092(3) Uani 1 2 d S . .
S9 S 0.0143(2) 0.2232(2) 0.12787(12) 0.0720(17) Uani 1 1 d . . .
S10 S 0.1250 0.3255(4) 0.1250 0.092(3) Uani 1 2 d S . .
S11 S 0.1250 0.1250 0.1250 0.064(3) Uani 1 4 d S . .
S1 S -0.0912(6) 0.3212(5) 0.0247(3) 0.055(3) Uiso 0.40 1 d P A 1
S12 S -0.1250 0.3750 0.0562(4) 0.055(3) Uiso 0.40 2 d SP . 1
S1' S -0.0963(4) 0.3111(3) 0.01377(19) 0.051(2) Uiso 0.60 1 d P . 2
S12' S -0.1345(7) 0.3680(7) 0.0387(3) 0.051(2) Uiso 0.30 1 d P . 2
N1 N 0.1207(19) 0.3369(17) 0.0261(8) 0.227(11) Uani 1 1 d U . .
N2 N 0.1285(19) 0.4180(13) -0.0067(9) 0.224(11) Uani 1 1 d U . .
N3 N 0.0881(13) 0.3635(13) -0.0570(6) 0.171(10) Uani 1 1 d U . .
N4 N 0.0205(14) 0.3648(15) -0.0134(6) 0.188(10) Uani 1 1 d U . .
N5 N 0.0889(18) 0.2735(14) -0.0279(8) 0.202(11) Uani 1 1 d U . .
N6 N 0.1870(14) 0.3283(15) -0.0240(8) 0.190(11) Uani 1 1 d U . .
C1 C 0.129(3) 0.386(2) 0.0360(10) 0.246(11) Uani 1 1 d DU . .
H1 H 0.0903 0.3929 0.0386 0.295 Uiso 1 1 calc R . .
C2 C 0.144(3) 0.385(2) 0.0639(10) 0.258(13) Uani 1 1 d DU . .
H2A H 0.1711 0.3616 0.0665 0.309 Uiso 1 1 calc R . .
H2B H 0.1123 0.3759 0.0738 0.309 Uiso 1 1 calc R . .
C3 C 0.164(3) 0.432(2) 0.0741(8) 0.272(14) Uiso 1 1 d DU . .
H3A H 0.1335 0.4511 0.0791 0.327 Uiso 1 1 calc RD . .
H3B H 0.1856 0.4259 0.0892 0.327 Uiso 1 1 calc R . .
C4 C 0.1964(19) 0.457(2) 0.0544(11) 0.278(14) Uiso 1 1 d DU . .
H4A H 0.2255 0.4375 0.0479 0.333 Uiso 1 1 calc RD . .
H4B H 0.2110 0.4863 0.0611 0.333 Uiso 1 1 calc R . .
C5 C 0.154(2) 0.4655(16) 0.0344(8) 0.267(11) Uani 1 1 d DU . .
H5A H 0.1227 0.4797 0.0423 0.321 Uiso 1 1 calc RD . .
H5B H 0.1677 0.4874 0.0216 0.321 Uiso 1 1 calc R . .
C6 C 0.138(2) 0.420(2) 0.0214(10) 0.258(10) Uani 1 1 d DU . .
H6 H 0.1755 0.4106 0.0193 0.310 Uiso 1 1 calc RD . .
C7 C 0.0321(18) 0.3737(19) -0.0611(9) 0.185(9) Uani 1 1 d U . .
H7 H 0.0171 0.3418 -0.0628 0.222 Uiso 1 1 calc R . .
C8 C 0.0144(18) 0.3953(18) -0.0848(9) 0.188(10) Uani 1 1 d U . .
H8A H 0.0286 0.3768 -0.0989 0.226 Uiso 1 1 calc R . .
H8B H 0.0305 0.4264 -0.0859 0.226 Uiso 1 1 calc R . .
C9 C -0.043(2) 0.4003(18) -0.0886(9) 0.193(12) Uiso 1 1 d DU . .
H9A H -0.0585 0.3697 -0.0930 0.232 Uiso 1 1 calc R . .
H9B H -0.0497 0.4213 -0.1030 0.232 Uiso 1 1 calc R . .
C10 C -0.072(2) 0.4191(19) -0.0657(9) 0.213(12) Uiso 1 1 d DU . .
H10A H -0.0647 0.4528 -0.0644 0.256 Uiso 1 1 calc R . .
H10B H -0.1100 0.4149 -0.0679 0.256 Uiso 1 1 calc R . .
C11 C -0.0548(18) 0.3962(18) -0.0418(9) 0.217(10) Uani 1 1 d U . .
H11A H -0.0715 0.3653 -0.0409 0.261 Uiso 1 1 calc R . .
H11B H -0.0681 0.4147 -0.0274 0.261 Uiso 1 1 calc R . .
C12 C 0.0049(18) 0.3903(19) -0.0389(9) 0.198(9) Uani 1 1 d U . .
H12 H 0.0184 0.4226 -0.0367 0.237 Uiso 1 1 calc R . .
C13 C 0.183(2) 0.284(2) -0.0371(11) 0.199(11) Uani 1 1 d DU . .
H13 H 0.1746 0.2930 -0.0549 0.239 Uiso 1 1 calc R . .
C14 C 0.237(2) 0.259(2) -0.0389(12) 0.27(2) Uiso 1 1 d DU . .
H14A H 0.2486 0.2497 -0.0219 0.326 Uiso 1 1 calc R . .
H14B H 0.2636 0.2797 -0.0463 0.326 Uiso 1 1 calc R . .
C15 C 0.229(3) 0.212(2) -0.0571(13) 0.287(16) Uiso 1 1 d DU . .
H15A H 0.2250 0.2224 -0.0747 0.344 Uiso 1 1 calc R . .
H15B H 0.2616 0.1933 -0.0561 0.344 Uiso 1 1 calc R . .
C16 C 0.182(3) 0.179(2) -0.0509(12) 0.288(15) Uani 1 1 d DU . .
H16A H 0.1914 0.1594 -0.0365 0.346 Uiso 1 1 calc R . .
H16B H 0.1755 0.1587 -0.0655 0.346 Uiso 1 1 calc R . .
C17 C 0.127(3) 0.206(2) -0.0443(11) 0.260(15) Uiso 1 1 d DU . .
H17A H 0.1087 0.2146 -0.0601 0.312 Uiso 1 1 calc R . .
H17B H 0.1032 0.1846 -0.0350 0.312 Uiso 1 1 calc R . .
C18 C 0.136(2) 0.249(2) -0.0286(11) 0.207(11) Uiso 1 1 d DU . .
H18 H 0.1436 0.2390 -0.0111 0.248 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'
N N 0.0061 0.0033 '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'
In In -0.7276 1.3100 '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
S9 Co1 S7 105.5(3) 8_544 14_445
S9 Co1 S11 114.33(19) 8_544 .
S7 Co1 S11 112.93(19) 14_445 .
S9 Co1 S6 105.0(2) 8_544 .
S7 Co1 S6 106.7(2) 14_445 .
S11 Co1 S6 111.6(2) . .
N4 Co2 N2 92.8(17) . .
N4 Co2 N3 82.1(12) . .
N2 Co2 N3 95.2(16) . .
N4 Co2 N5 94.9(17) . .
N2 Co2 N5 172.3(17) . .
N3 Co2 N5 85.3(15) . .
N4 Co2 N6 174.7(15) . .
N2 Co2 N6 89.6(17) . .
N3 Co2 N6 92.9(14) . .
N5 Co2 N6 82.7(17) . .
N4 Co2 N1 97.7(15) . .
N2 Co2 N1 80.0(17) . .
N3 Co2 N1 175.2(17) . .
N5 Co2 N1 99.4(17) . .
N6 Co2 N1 87.4(16) . .
S1 In1 S2 112.5(4) . .
S1 In1 S3 106.2(4) . .
S2 In1 S3 112.4(3) . .
S1 In1 S4 98.9(4) . .
S2 In1 S4 113.6(3) . .
S3 In1 S4 112.2(3) . .
S1 In1 S1' 14.4(4) . .
S2 In1 S1' 99.8(3) . .
S3 In1 S1' 106.7(3) . .
S4 In1 S1' 111.2(3) . .
S5 In2 S2 104.8(2) . .
S5 In2 S7 109.68(18) . .
S2 In2 S7 112.9(3) . .
S5 In2 S6 110.72(18) . .
S2 In2 S6 108.2(2) . .
S7 In2 S6 110.4(2) . .
S10 In3 S4 107.0(3) . .
S10 In3 S9 109.86(18) . .
S4 In3 S9 110.0(2) . .
S10 In3 S7 110.43(19) . .
S4 In3 S7 108.7(2) . .
S9 In3 S7 110.8(2) . .
S8 In4 S3 104.9(2) . .
S8 In4 S9 111.07(18) . .
S3 In4 S9 111.9(2) . .
S8 In4 S6 108.46(19) . .
S3 In4 S6 109.7(2) . .
S9 In4 S6 110.6(2) . .
In1 S2 In2 104.7(3) . .
In1 S3 In4 104.1(3) . .
In3 S4 In1 106.7(3) . .
In2 S5 In2 103.8(3) 14_445 .
Co1 S6 In4 109.5(2) . .
Co1 S6 In2 107.6(2) . .
In4 S6 In2 107.7(2) . .
Co1 S7 In2 108.2(3) 14_445 .
Co1 S7 In3 107.8(2) 14_445 .
In2 S7 In3 107.8(2) . .
In4 S8 In4 103.5(4) 8_544 .
Co1 S9 In4 107.5(3) 8_544 .
Co1 S9 In3 107.4(2) 8_544 .
In4 S9 In3 107.2(2) . .
In3 S10 In3 102.7(4) 11_454 .
Co1 S11 Co1 108.48(15) 11_454 .
Co1 S11 Co1 110.21(14) 11_454 8_544
Co1 S11 Co1 109.73(15) . 8_544
Co1 S11 Co1 109.73(15) 11_454 14_445
Co1 S11 Co1 110.21(14) . 14_445
Co1 S11 Co1 108.48(15) 8_544 14_445
In1 S1 S12 106.8(7) . .
S1 S12 S1 93.4(10) . 2_455
S12' S1' S12' 14.5(8) . 2_455
S12' S1' In1 101.7(6) . .
S12' S1' In1 99.3(6) 2_455 .
S12' S12' S1' 98(3) 2_455 .
S12' S12' S1' 68(3) 2_455 2_455
S1' S12' S1' 111.2(8) . 2_455
C1 N1 Co2 104(3) . .
C6 N2 Co2 109(3) . .
C7 N3 Co2 111(3) . .
C12 N4 Co2 106(2) . .
C18 N5 Co2 110(4) . .
C13 N6 Co2 104(3) . .
C6 C1 N1 122(5) . .
C6 C1 C2 123(6) . .
N1 C1 C2 111(5) . .
C1 C2 C3 115(5) . .
C4 C3 C2 111(5) . .
C3 C4 C5 99.9(18) . .
C6 C5 C4 111(2) . .
C1 C6 N2 123(6) . .
C1 C6 C5 116(5) . .
N2 C6 C5 121(5) . .
C12 C7 C8 114(4) . .
C12 C7 N3 114(4) . .
C8 C7 N3 120(4) . .
C7 C8 C9 117(4) . .
C8 C9 C10 113(4) . .
C11 C10 C9 113(4) . .
C10 C11 C12 114(4) . .
C7 C12 C11 115(5) . .
C7 C12 N4 115(4) . .
C11 C12 N4 112(3) . .
N6 C13 C14 113(5) . .
N6 C13 C18 117(4) . .
C14 C13 C18 112(5) . .
C13 C14 C15 108(5) . .
C16 C15 C14 117(6) . .
C15 C16 C17 115(5) . .
C18 C17 C16 112(6) . .
N5 C18 C17 108(5) . .
N5 C18 C13 109(5) . .
C17 C18 C13 118(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S9 2.322(7) 8_544
Co1 S7 2.325(7) 14_445
Co1 S11 2.338(3) .
Co1 S6 2.341(7) .
Co2 N4 2.12(3) .
Co2 N2 2.16(4) .
Co2 N3 2.18(3) .
Co2 N5 2.20(4) .
Co2 N6 2.19(4) .
Co2 N1 2.29(4) .
In1 S1 2.306(15) .
In1 S2 2.416(7) .
In1 S3 2.432(7) .
In1 S4 2.441(8) .
In1 S1' 2.543(10) .
In2 S5 2.408(6) .
In2 S2 2.426(7) .
In2 S7 2.463(6) .
In2 S6 2.477(7) .
In3 S10 2.411(7) .
In3 S4 2.432(8) .
In3 S9 2.476(6) .
In3 S7 2.475(6) .
In4 S8 2.413(6) .
In4 S3 2.441(7) .
In4 S9 2.466(7) .
In4 S6 2.470(7) .
S5 In2 2.408(6) 14_445
S7 Co1 2.325(7) 14_445
S8 In4 2.413(6) 8_544
S9 Co1 2.322(7) 8_544
S10 In3 2.411(7) 11_454
S11 Co1 2.338(3) 11_454
S11 Co1 2.338(3) 8_544
S11 Co1 2.338(3) 14_445
S1 S12 2.39(2) .
S12 S1 2.39(2) 2_455
S1' S12' 2.28(2) .
S1' S12' 2.44(2) 2_455
S12' S12' 0.62(3) 2_455
S12' S1' 2.44(2) 2_455
N1 C1 1.49(7) .
N2 C6 1.48(6) .
N3 C7 1.44(5) .
N4 C12 1.56(5) .
N5 C18 1.35(6) .
N6 C13 1.42(6) .
C1 C6 1.26(6) .
C1 C2 1.50(2) .
C2 C3 1.50(2) .
C3 C4 1.49(2) .
C4 C5 1.51(2) .
C5 C6 1.51(2) .
C7 C12 1.42(5) .
C7 C8 1.45(5) .
C8 C9 1.46(5) .
C9 C10 1.48(2) .
C10 C11 1.47(5) .
C11 C12 1.50(6) .
C13 C14 1.51(2) .
C13 C18 1.61(6) .
C14 C15 1.65(8) .
C15 C16 1.53(2) .
C16 C17 1.60(7) .
C17 C18 1.49(2) .
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
1 0.384 -0.003 0.001 8775.7 802.1
