Two Novel Thioindate-Thioantimonate Compounds [Ni(dien)2]2In2Sb4S11 and [Ni(dien)2]3(In3Sb2S9)2.2H2O with Transition Metal Complexes
Jian Zhou; Xian-Hong Yin; Feng Zhang; Inorganic Chemistry 49 (2010) 9671–9676; doi:10.1021/ic101382u

data_4316841
_publ_section_title
;
 Two Novel Thioindate-Thioantimonate Compounds [Ni(dien)2]2In2Sb4S11 and
 [Ni(dien)2]3(In3Sb2S9)2.2H2O with Transition Metal Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9671
_journal_page_last               9676
_journal_paper_doi               10.1021/ic101382u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'In2 S11 Sb4, 2(C8 H26 N6 Ni)'
_chemical_formula_sum            'C16 H52 In2 N12 Ni2 S11 Sb4'
_chemical_formula_weight         1599.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.52(3)
_cell_angle_beta                 91.86(3)
_cell_angle_gamma                110.85(3)
_cell_formula_units_Z            2
_cell_length_a                   10.471(2)
_cell_length_b                   14.544(3)
_cell_length_c                   16.259(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.25
_cell_volume                     2312.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.2826
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12920
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.600
_exptl_absorpt_correction_T_max  0.6316
_exptl_absorpt_correction_T_min  0.4450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.488
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                3355
_reflns_number_total             8249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101382u_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2312.2(8)
_cod_original_formula_sum        'C16 H52 In2 N12 Ni2 S11 Sb4 '
_cod_database_code               4316841