Structures of the indium trihalide bisphosphine complexes of [InBr~3~(PMe~2~Ph)~2~] and [InI~3~(PMePh~2~)~2~]
Clegg, William; Norman, Nicholas C.; Pickett, Nigel L.; Acta Crystallographica Section C 50 (1994) 36–38; doi:10.1107/S010827019300695X

data_2009406
_publ_section_title
;
 Structures of the indium trihalide bisphosphine complexes of
 [InBr~3~(PMe~2~Ph)~2~] and [InI~3~(PMePh~2~)~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              36
_journal_page_last               38
_journal_paper_doi               10.1107/S010827019300695X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 Br3 In P2'
_chemical_formula_weight         630.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.95(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.071(6)
_cell_length_b                   9.368(4)
_cell_length_c                   14.566(9)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      12.80
_cell_measurement_theta_min      10.08
_cell_volume                     2216.0(19)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_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
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3882
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    6.615
_exptl_absorpt_correction_T_max  0.156
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       Prism??
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.58
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + ( 0.1061P)^2^ + 0.0000P] where P = (Fo^2^ +
 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1700
_refine_ls_wR_factor_obs         0.1405
_reflns_number_observed          2747
_reflns_number_total             3882
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1062.cif
_cod_data_source_block           ncn11
_cod_original_cell_volume        2216.0(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009406