[Bis(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazolyl)borato-κ^2^<i>S</i>,<i>S</i>']dibromoindium(III)
Sarah C. Hill; Daniel S. Jones; Daniel Rabinovich; Acta Crystallographica Section E 62 (2006) m702–m704; doi:10.1107/S1600536806007732

data_2208472
_publ_section_title
'[Bis(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazolyl)borato-\k^2^<i>S</i>,<i>S</i>']dibromoindium(III)'
_journal_coeditor_code           AC2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m702
_journal_page_last               m704
_journal_paper_doi               10.1107/S1600536806007732
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[In Br2 (C8 H12 B1 N4 S2)]'
_chemical_formula_moiety         'C8 H12 B1 Br2 In1 N4 S2'
_chemical_formula_sum            'C8 H12 B Br2 In N4 S2'
_chemical_formula_weight         513.79
_chemical_name_systematic
;
[Bis(3-methyl-2-thioxo-2,3-dihydro-1H-imidazolyl)borate-
\k^2^S,S']dibromoindium(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6314(11)
_cell_length_b                   13.3019(18)
_cell_length_c                   13.891(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      4.59
_cell_volume                     1594.9(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1579
_diffrn_reflns_theta_full        69.9
_diffrn_reflns_theta_max         69.9
_diffrn_reflns_theta_min         4.6
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.064
_exptl_absorpt_correction_T_max  0.3037
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Katayama, 1986)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.14
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.879
_refine_ls_extinction_coef       0.00118(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.058P)^2^+1.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1351
_reflns_number_total             1579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2008.cif
_cod_data_source_block           I
_cod_database_code               2208472