#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210247.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_7210247
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            'C72 H192 In8 N24 Ni4 O12 S16'
_chemical_formula_weight         3252.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.353(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.042(4)
_cell_length_b                   9.8206(8)
_cell_length_c                   24.305(2)
_cell_measurement_reflns_used    13796
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6079.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16980
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.4441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+38.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                6071
_reflns_number_total             6838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40270c.txt
_cod_data_source_block           2
_cod_original_cell_volume        6079.7(10)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7210247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ni1 Ni 0.59710(3) 0.80816(8) 0.45951(4) 0.02566(18) Uani 1 1 d .
In1 In 0.689909(14) 0.29289(4) 0.43140(2) 0.02544(12) Uani 1 1 d .
In2 In 0.565525(14) 0.35954(4) 0.30676(2) 0.02496(12) Uani 1 1 d .
S1 S 0.73425(5) 0.07009(15) 0.47678(7) 0.0285(3) Uani 1 1 d .
S2 S 0.64172(6) 0.34408(19) 0.30753(8) 0.0356(4) Uani 1 1 d .
S3 S 0.61432(6) 0.33983(17) 0.43415(7) 0.0302(3) Uani 1 1 d .
S4 S 0.5000 0.1729(2) 0.2500 0.0292(4) Uani 1 2 d S
S5 S 0.5000 0.5467(2) 0.2500 0.0270(4) Uani 1 2 d S
N1 N 0.5504(2) 0.6281(5) 0.4245(3) 0.0325(11) Uani 1 1 d .
N2 N 0.5338(2) 0.8828(5) 0.4584(3) 0.0323(11) Uani 1 1 d .
N3 N 0.63852(19) 0.9952(5) 0.4979(2) 0.0302(11) Uani 1 1 d .
N4 N 0.6425(2) 0.7627(6) 0.5678(3) 0.0336(11) Uani 1 1 d .
N5 N 0.6552(2) 0.7206(5) 0.4532(3) 0.0321(11) Uani 1 1 d .
N6 N 0.56369(19) 0.8646(5) 0.3551(3) 0.0302(11) Uani 1 1 d .
C1 C 0.5068(3) 0.6497(8) 0.4283(6) 0.068(3) Uani 1 1 d .
C2 C 0.4643(3) 0.5395(7) 0.3927(4) 0.0426(16) Uani 1 1 d .
C3 C 0.4210(4) 0.5671(10) 0.3996(7) 0.085(4) Uani 1 1 d .
C4 C 0.4046(4) 0.7039(12) 0.3939(7) 0.093(4) Uani 1 1 d .
C5 C 0.4476(3) 0.8102(8) 0.4300(4) 0.0435(17) Uani 1 1 d .
C6 C 0.4902(4) 0.7860(9) 0.4213(6) 0.072(3) Uani 1 1 d .
C7 C 0.6637(3) 1.0040(8) 0.5723(4) 0.0501(19) Uani 1 1 d .
C8 C 0.7051(3) 1.1149(8) 0.6087(4) 0.0462(18) Uani 1 1 d .
C9 C 0.7321(4) 1.1205(12) 0.6862(4) 0.074(3) Uani 1 1 d .
C10 C 0.7529(4) 0.9891(12) 0.7181(4) 0.082(3) Uani 1 1 d .
C11 C 0.7103(3) 0.8698(9) 0.6835(3) 0.055(2) Uani 1 1 d .
C12 C 0.6847(3) 0.8697(8) 0.6044(4) 0.051(2) Uani 1 1 d .
C13 C 0.6397(2) 0.7379(6) 0.3818(3) 0.0297(12) Uani 1 1 d .
C14 C 0.6868(2) 0.7340(7) 0.3812(3) 0.0336(14) Uani 1 1 d .
C15 C 0.6699(3) 0.7620(8) 0.3075(4) 0.0443(17) Uani 1 1 d .
C16 C 0.6389(3) 0.8953(8) 0.2785(3) 0.0422(16) Uani 1 1 d .
C17 C 0.5907(3) 0.8912(7) 0.2773(3) 0.0369(14) Uani 1 1 d .
C18 C 0.6086(2) 0.8695(6) 0.3518(3) 0.0281(12) Uani 1 1 d .
O1 O 0.3000(2) 0.4996(6) 0.4135(3) 0.0583(15) Uani 1 1 d .
O2 O 0.4150(3) 0.1988(7) 0.3643(3) 0.0661(17) Uani 1 1 d .
O3 O 0.5129(2) 0.1637(6) 0.3917(3) 0.0489(13) 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'
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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N3 Ni1 N1 173.6(2) . .
N3 Ni1 N5 92.3(2) . .
N1 Ni1 N5 94.0(2) . .
N3 Ni1 N2 92.53(19) . .
N1 Ni1 N2 81.3(2) . .
N5 Ni1 N2 174.7(2) . .
N3 Ni1 N4 82.1(2) . .
N1 Ni1 N4 96.1(2) . .
N5 Ni1 N4 91.9(2) . .
N2 Ni1 N4 91.1(2) . .
N3 Ni1 N6 91.51(19) . .
N1 Ni1 N6 91.0(2) . .
N5 Ni1 N6 81.38(19) . .
N2 Ni1 N6 96.2(2) . .
N4 Ni1 N6 170.6(2) . .
S2 In1 S1 122.43(6) . 7_656
S2 In1 S1 119.36(6) . .
S1 In1 S1 95.44(5) 7_656 .
S2 In1 S3 95.50(5) . .
S1 In1 S3 108.20(5) 7_656 .
S1 In1 S3 116.98(5) . .
S2 In1 In2 47.41(4) . .
S1 In1 In2 134.46(4) 7_656 .
S1 In1 In2 129.29(4) . .
S3 In1 In2 48.54(3) . .
S2 In1 In1 139.72(4) . 7_656
S1 In1 In1 47.73(3) 7_656 7_656
S1 In1 In1 47.71(3) . 7_656
S3 In1 In1 124.70(4) . 7_656
In2 In1 In1 172.35(2) . 7_656
S2 In2 S4 117.68(5) . .
S2 In2 S5 123.77(5) . .
S4 In2 S5 95.33(5) . .
S2 In2 S3 96.63(5) . .
S4 In2 S3 108.37(4) . .
S5 In2 S3 115.44(4) . .
S2 In2 In1 48.10(4) . .
S4 In2 In1 120.55(4) . .
S5 In2 In1 143.24(3) . .
S3 In2 In1 48.99(4) . .
S2 In2 In2 139.25(4) . 2_655
S4 In2 In2 47.63(3) . 2_655
S5 In2 In2 47.71(3) . 2_655
S3 In2 In2 123.57(4) . 2_655
In1 In2 In2 166.434(15) . 2_655
In1 S1 In1 84.56(5) 7_656 .
In2 S2 In1 84.50(5) . .
In2 S3 In1 82.47(5) . .
In2 S4 In2 84.75(7) . 2_655
In2 S5 In2 84.58(6) 2_655 .
C1 N1 Ni1 108.6(4) . .
C6 N2 Ni1 109.2(4) . .
C7 N3 Ni1 108.7(4) . .
C12 N4 Ni1 106.1(4) . .
C13 N5 Ni1 110.3(3) . .
C18 N6 Ni1 105.5(3) . .
C6 C1 N1 115.6(7) . .
C6 C1 C2 117.5(7) . .
N1 C1 C2 114.5(6) . .
C3 C2 C1 111.7(7) . .
C4 C3 C2 117.8(8) . .
C3 C4 C5 116.4(9) . .
C4 C5 C6 112.9(7) . .
C1 C6 N2 113.1(7) . .
C1 C6 C5 115.9(8) . .
N2 C6 C5 114.5(6) . .
C12 C7 N3 109.4(6) . .
C12 C7 C8 112.2(7) . .
N3 C7 C8 113.1(6) . .
C7 C8 C9 112.7(7) . .
C10 C9 C8 111.3(8) . .
C9 C10 C11 113.8(7) . .
C12 C11 C10 106.9(7) . .
C7 C12 N4 110.7(6) . .
C7 C12 C11 112.3(7) . .
N4 C12 C11 109.8(6) . .
N5 C13 C14 112.0(5) . .
N5 C13 C18 108.2(5) . .
C14 C13 C18 112.5(5) . .
C13 C14 C15 110.7(5) . .
C16 C15 C14 111.0(5) . .
C17 C16 C15 110.5(6) . .
C16 C17 C18 109.3(5) . .
N6 C18 C13 108.7(5) . .
N6 C18 C17 112.6(5) . .
C13 C18 C17 110.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.122(5) .
Ni1 N1 2.133(5) .
Ni1 N5 2.139(5) .
Ni1 N2 2.141(5) .
Ni1 N4 2.143(5) .
Ni1 N6 2.144(5) .
In1 S2 2.4617(16) .
In1 S1 2.4730(14) 7_656
In1 S1 2.4741(15) .
In1 S3 2.5059(16) .
In1 In2 3.2923(6) .
In1 In1 3.3282(8) 7_656
In2 S2 2.4349(16) .
In2 S4 2.4814(16) .
In2 S5 2.4852(15) .
In2 S3 2.4889(15) .
In2 In2 3.3447(8) 2_655
S1 In1 2.4730(14) 7_656
S4 In2 2.4813(16) 2_655
S5 In2 2.4852(15) 2_655
N1 C1 1.470(9) .
N2 C6 1.464(9) .
N3 C7 1.471(8) .
N4 C12 1.505(9) .
N5 C13 1.497(7) .
N6 C18 1.489(8) .
C1 C6 1.411(11) .
C1 C2 1.529(10) .
C2 C3 1.520(12) .
C3 C4 1.418(14) .
C4 C5 1.513(12) .
C5 C6 1.520(10) .
C7 C12 1.471(11) .
C7 C8 1.519(10) .
C8 C9 1.523(10) .
C9 C10 1.443(15) .
C10 C11 1.598(14) .
C11 C12 1.566(10) .
C13 C14 1.517(8) .
C13 C18 1.522(8) .
C14 C15 1.550(9) .
C15 C16 1.532(10) .
C16 C17 1.526(10) .
C17 C18 1.547(8) .
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 In1 In2 S2 96.81(8) 7_656 .
S1 In1 In2 S2 -96.22(8) . .
S3 In1 In2 S2 170.37(8) . .
In1 In1 In2 S2 -160.09(18) 7_656 .
S2 In1 In2 S4 101.25(6) . .
S1 In1 In2 S4 -161.95(6) 7_656 .
S1 In1 In2 S4 5.03(6) . .
S3 In1 In2 S4 -88.38(5) . .
In1 In1 In2 S4 -58.84(17) 7_656 .
S2 In1 In2 S5 -92.67(7) . .
S1 In1 In2 S5 4.14(7) 7_656 .
S1 In1 In2 S5 171.11(5) . .
S3 In1 In2 S5 77.70(6) . .
In1 In1 In2 S5 107.24(16) 7_656 .
S2 In1 In2 S3 -170.37(8) . .
S1 In1 In2 S3 -73.56(8) 7_656 .
S1 In1 In2 S3 93.41(7) . .
In1 In1 In2 S3 29.54(17) 7_656 .
S2 In1 In2 In2 128.33(10) . 2_655
S1 In1 In2 In2 -134.86(9) 7_656 2_655
S1 In1 In2 In2 32.11(11) . 2_655
S3 In1 In2 In2 -61.30(10) . 2_655
In1 In1 In2 In2 -31.8(2) 7_656 2_655
S2 In1 S1 In1 132.20(5) . 7_656
S1 In1 S1 In1 0.0 7_656 7_656
S3 In1 S1 In1 -113.61(5) . 7_656
In2 In1 S1 In1 -170.70(3) . 7_656
S4 In2 S2 In1 -107.49(5) . .
S5 In2 S2 In1 134.02(4) . .
S3 In2 S2 In1 7.30(6) . .
In2 In2 S2 In1 -163.63(2) 2_655 .
S1 In1 S2 In2 -122.89(5) 7_656 .
S1 In1 S2 In2 118.01(6) . .
S3 In1 S2 In2 -7.23(6) . .
In1 In1 S2 In2 175.98(4) 7_656 .
S2 In2 S3 In1 -7.20(6) . .
S4 In2 S3 In1 114.89(5) . .
S5 In2 S3 In1 -139.65(4) . .
In2 In2 S3 In1 165.705(16) 2_655 .
S2 In1 S3 In2 7.11(6) . .
S1 In1 S3 In2 133.89(5) 7_656 .
S1 In1 S3 In2 -119.89(5) . .
In1 In1 S3 In2 -175.42(3) 7_656 .
S2 In2 S4 In2 -132.79(5) . 2_655
S5 In2 S4 In2 0.0 . 2_655
S3 In2 S4 In2 119.05(4) . 2_655
In1 In2 S4 In2 171.69(3) . 2_655
S2 In2 S5 In2 128.58(6) . 2_655
S4 In2 S5 In2 0.0 . 2_655
S3 In2 S5 In2 -113.27(5) . 2_655
In1 In2 S5 In2 -167.99(4) . 2_655
N3 Ni1 N1 C1 9(2) . .
N5 Ni1 N1 C1 175.1(6) . .
N2 Ni1 N1 C1 -7.3(6) . .
N4 Ni1 N1 C1 82.8(6) . .
N6 Ni1 N1 C1 -103.4(6) . .
N3 Ni1 N2 C6 169.5(6) . .
N1 Ni1 N2 C6 -12.3(6) . .
N5 Ni1 N2 C6 15(2) . .
N4 Ni1 N2 C6 -108.4(6) . .
N6 Ni1 N2 C6 77.7(6) . .
N1 Ni1 N3 C7 61(2) . .
N5 Ni1 N3 C7 -105.2(5) . .
N2 Ni1 N3 C7 77.1(5) . .
N4 Ni1 N3 C7 -13.6(5) . .
N6 Ni1 N3 C7 173.4(5) . .
N3 Ni1 N4 C12 -13.8(5) . .
N1 Ni1 N4 C12 172.5(5) . .
N5 Ni1 N4 C12 78.3(5) . .
N2 Ni1 N4 C12 -106.2(5) . .
N6 Ni1 N4 C12 34.1(15) . .
N3 Ni1 N5 C13 -94.7(4) . .
N1 Ni1 N5 C13 86.8(4) . .
N2 Ni1 N5 C13 60(2) . .
N4 Ni1 N5 C13 -176.9(4) . .
N6 Ni1 N5 C13 -3.5(4) . .
N3 Ni1 N6 C18 66.9(4) . .
N1 Ni1 N6 C18 -119.0(4) . .
N5 Ni1 N6 C18 -25.2(4) . .
N2 Ni1 N6 C18 159.6(4) . .
N4 Ni1 N6 C18 19.6(14) . .
Ni1 N1 C1 C6 28.0(11) . .
Ni1 N1 C1 C2 169.5(6) . .
C6 C1 C2 C3 -40.2(13) . .
N1 C1 C2 C3 179.1(8) . .
C1 C2 C3 C4 39.0(14) . .
C2 C3 C4 C5 -41.8(17) . .
C3 C4 C5 C6 41.6(15) . .
N1 C1 C6 N2 -40.9(13) . .
C2 C1 C6 N2 178.8(8) . .
N1 C1 C6 C5 -176.1(8) . .
C2 C1 C6 C5 43.7(14) . .
Ni1 N2 C6 C1 31.5(10) . .
Ni1 N2 C6 C5 167.3(7) . .
C4 C5 C6 C1 -42.6(13) . .
C4 C5 C6 N2 -177.1(9) . .
Ni1 N3 C7 C12 39.7(7) . .
Ni1 N3 C7 C8 165.5(5) . .
C12 C7 C8 C9 -54.0(10) . .
N3 C7 C8 C9 -178.3(7) . .
C7 C8 C9 C10 53.3(11) . .
C8 C9 C10 C11 -55.1(12) . .
C9 C10 C11 C12 54.8(11) . .
N3 C7 C12 N4 -54.5(9) . .
C8 C7 C12 N4 179.1(6) . .
N3 C7 C12 C11 -177.7(6) . .
C8 C7 C12 C11 56.0(9) . .
Ni1 N4 C12 C7 40.1(7) . .
Ni1 N4 C12 C11 164.8(5) . .
C10 C11 C12 C7 -54.1(10) . .
C10 C11 C12 N4 -177.8(7) . .
Ni1 N5 C13 C14 155.9(4) . .
Ni1 N5 C13 C18 31.3(6) . .
N5 C13 C14 C15 -176.1(5) . .
C18 C13 C14 C15 -54.0(7) . .
C13 C14 C15 C16 54.0(8) . .
C14 C15 C16 C17 -57.6(8) . .
C15 C16 C17 C18 59.5(7) . .
Ni1 N6 C18 C13 50.2(5) . .
Ni1 N6 C18 C17 172.8(4) . .
N5 C13 C18 N6 -55.1(6) . .
C14 C13 C18 N6 -179.4(5) . .
N5 C13 C18 C17 -179.1(5) . .
C14 C13 C18 C17 56.6(7) . .
C16 C17 C18 N6 179.8(5) . .
C16 C17 C18 C13 -58.5(7) . .
