#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:37 +0100 (vie 25 de mar de 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009161.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_7009161
loop_
_publ_author_name
'Cahill, Christopher L.'
'Parise, J. B.'
_publ_section_title
;
 On the formation of framework indium sulfides
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1475
_journal_paper_doi               10.1039/a909005c
_journal_year                    2000
_chemical_formula_sum            'C24 H64 In4 N4 S10'
_chemical_formula_weight         1188.8
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-10-18T09:28:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.322(2)
_cell_length_b                   30.803(6)
_cell_length_c                   15.861(3)
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      1.2
_cell_measurement_wavelength     0.643
_cell_volume                     4853.6(18)
_computing_cell_refinement       'SAINT V5.1 (Bruker-AXS, 1998)'
_computing_molecular_graphics    'Wingx  (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker 1K CCD'
_diffrn_measured_fraction_theta_full 0.75
_diffrn_measured_fraction_theta_max 0.75
_diffrn_measurement_device       'Huber 4-Circle'
_diffrn_measurement_method       'Phi rotation'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.643
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19630
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.2
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.373
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2703
_reflns_number_gt                2999
_reflns_number_total             6437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909005c.txt
_cod_data_source_block           orgsqz
_cod_original_cell_volume        4853.6(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7009161
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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.82528(7) 0.06915(3) 0.67548(6) 0.0463(3) Uani 1 1 d . . .
In2 In 0.93328(8) 0.15711(3) 0.85162(6) 0.0532(3) Uani 1 1 d . . .
S3 S 0.7385(3) 0.11016(12) 0.7831(2) 0.0580(9) Uani 1 1 d . . .
S4 S 1 0.01777(15) 0.75 0.0516(11) Uani 1 2 d S . .
S5 S 0.8763(3) 0.11419(12) 0.5610(2) 0.0582(9) Uani 1 1 d . . .
S6 S 1 0.20647(19) 0.75 0.0743(15) Uani 1 2 d S . .
S7 S 0.6256(3) 0.02690(14) 0.5885(3) 0.0703(11) Uani 1 1 d . . .
S8 S 0.8514(5) 0.20407(15) 0.9552(4) 0.0928(15) Uani 1 1 d . . .
N1 N 0.7391(12) 0.0317(4) 0.9310(8) 0.068(3) Uiso 1 1 d . . .
H1 H 0.6614 0.0435 0.9102 0.082 Uiso 1 1 calc R . .
C2 C 1.2197(14) -0.0081(5) 0.6044(10) 0.066(4) Uiso 1 1 d . . .
H2A H 1.145 -0.0019 0.6287 0.079 Uiso 1 1 calc R . .
H2B H 1.1897 -0.0291 0.5577 0.079 Uiso 1 1 calc R . .
C3 C 0.8432(16) -0.0499(5) 0.5057(10) 0.077(4) Uiso 1 1 d . . .
H3A H 0.8728 -0.0275 0.5498 0.093 Uiso 1 1 calc R . .
H3B H 0.9203 -0.0587 0.4859 0.093 Uiso 1 1 calc R . .
C4 C 0.7939(17) 0.0878(5) 1.0457(11) 0.083(5) Uiso 1 1 d . . .
H4A H 0.755 0.1087 1.0002 0.1 Uiso 1 1 calc R . .
H4B H 0.7231 0.0782 1.0711 0.1 Uiso 1 1 calc R . .
C5 C 0.3246(17) -0.0250(6) 0.6682(11) 0.092(5) Uiso 1 1 d . . .
H5A H 0.3538 -0.0039 0.7149 0.11 Uiso 1 1 calc R . .
H5B H 0.3996 -0.0306 0.6438 0.11 Uiso 1 1 calc R . .
C6 C 1.285(2) -0.0680(6) 0.7070(14) 0.116(7) Uiso 1 1 d . . .
H6A H 1.3431 -0.091 0.6988 0.173 Uiso 1 1 calc R . .
H6B H 1.1933 -0.0751 0.6776 0.173 Uiso 1 1 calc R . .
H6C H 1.2941 -0.0642 0.7684 0.173 Uiso 1 1 calc R . .
C7 C 0.901(2) 0.1095(7) 1.1147(13) 0.118(7) Uiso 1 1 d . . .
H7A H 0.8628 0.1337 1.1379 0.177 Uiso 1 1 calc R . .
H7B H 0.9703 0.1196 1.0899 0.177 Uiso 1 1 calc R . .
H7C H 0.938 0.0892 1.1609 0.177 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0331(4) 0.0575(5) 0.0481(6) -0.0106(4) 0.0107(3) -0.0034(3)
In2 0.0431(4) 0.0576(6) 0.0591(7) -0.0130(5) 0.0142(4) -0.0030(4)
S3 0.0384(14) 0.073(2) 0.064(2) -0.0243(18) 0.0158(14) -0.0036(14)
S4 0.042(2) 0.050(2) 0.064(3) 0 0.0156(19) 0
S5 0.0443(15) 0.071(2) 0.057(2) -0.0002(18) 0.0098(14) 0.0014(15)
S6 0.078(3) 0.064(3) 0.086(4) 0 0.031(3) 0
S7 0.0474(17) 0.093(3) 0.069(3) -0.032(2) 0.0134(16) -0.0225(17)
S8 0.099(3) 0.079(3) 0.112(4) -0.045(3) 0.049(3) -0.007(2)
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 0 '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'
In In -0.7276 1.31 '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
S4 In1 S5 116.40(9) . . ?
S4 In1 S3 110.70(10) . . ?
S5 In1 S3 114.33(14) . . ?
S4 In1 S7 108.50(14) . . ?
S5 In1 S7 101.29(13) . . ?
S3 In1 S7 104.26(12) . . ?
S6 In2 S5 112.36(10) . 2_756 ?
S6 In2 S3 114.47(11) . . ?
S5 In2 S3 111.28(13) 2_756 . ?
S6 In2 S8 106.21(17) . . ?
S5 In2 S8 107.54(16) 2_756 . ?
S3 In2 S8 104.29(14) . . ?
In2 S3 In1 101.39(11) . . ?
In1 S4 In1 99.48(17) 2_756 . ?
In1 S5 In2 100.72(13) . 2_756 ?
In2 S6 In2 103.2(2) 2_756 . ?
C2 N1 C3 113.7(12) 2_756 6_556 ?
C5 C2 N1 110.4(13) 1_655 2_756 ?
N1 C3 C4 112.5(13) 6 6 ?
C7 C4 C3 113.4(15) . 6_556 ?
C2 C5 C6 112.0(16) 1_455 1_455 ?
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
In1 S4 2.449(3) . ?
In1 S5 2.453(4) . ?
In1 S3 2.479(3) . ?
In1 S7 2.510(3) . ?
In2 S6 2.447(4) . ?
In2 S5 2.460(4) 2_756 ?
In2 S3 2.476(3) . ?
In2 S8 2.503(4) . ?
S4 In1 2.449(3) 2_756 ?
S5 In2 2.460(4) 2_756 ?
S6 In2 2.447(4) 2_756 ?
N1 C2 1.459(17) 2_756 ?
N1 C3 1.477(19) 6_556 ?
C2 C5 1.37(2) 1_655 ?
C2 N1 1.459(17) 2_756 ?
C3 N1 1.477(19) 6 ?
C3 C4 1.48(2) 6 ?
C4 C7 1.48(2) . ?
C4 C3 1.48(2) 6_556 ?
C5 C2 1.37(2) 1_455 ?
C5 C6 1.56(2) 1_455 ?
C6 C5 1.56(2) 1_655 ?
