Synthesis and crystal structure of bis-(μ-2-methyl-benzene-thiol-ato-κ<sup>2</sup><i>S</i>:<i>S</i>)bis-[meth-yl(2-methyl-benzene-thiol-ato-κ<i>S</i>)indium(III)].
Briand, Glen G.; Decken, Andreas; Dickie, Courtney M.; MacNeil, Gregory; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 481–483; doi:10.1107/S2056989017003498

data_2311362
_publ_section_title
;
 Synthesis and crystal structure of
 bis-(\m-2-methyl-benzene-thiol-ato-\k<sup>2</sup><i>S</i>:<i>S</i>)bis-[meth-yl(2-methyl-benzene-thiol-ato-\k<i>S</i>)indium(III)].
;
_journal_coeditor_code           LH5837
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1107/S2056989017003498
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[In2 (C H3)2 (C7 H7 S1)4]'
_chemical_formula_moiety         'C30 H34 In2 S4'
_chemical_formula_sum            'C30 H34 In2 S4'
_chemical_formula_weight         752.45
_chemical_name_systematic
Bis(\m-2-methylbenzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis[methyl(2-methylbenzenethiolato-\k<i>S</i>)indium(III)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 99.693(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4441(15)
_cell_length_b                   14.625(3)
_cell_length_c                   14.074(3)
_cell_measurement_reflns_used    5877
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.78
_cell_volume                     1510.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008b)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008b)
;
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART1000/P4'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10442
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.468
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.487
_refine_diff_density_min         -1.011
_refine_ls_abs_structure_details
;
Flack (1983), 2079 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0344
_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/[\s^2^(Fo^2^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4742
_reflns_number_total             5591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5837sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311362
_shelx_hkl_checksum              77752
_shelx_res_checksum              98872
_shelxl_version_number           20.13