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_2009407
_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            'C26 H26 I3 In P2'
_chemical_formula_weight         895.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.758(3)
_cell_length_b                   22.038(4)
_cell_length_c                   8.977(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      12.15
_cell_volume                     2919.7(10)
_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'
_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  '0.0322 (on F^2^)'
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4456
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.104
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       Prism???
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details 'Absolute structure parameter x = 0.16 (9)'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       0.00032(9)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.171
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + ( 0.0401P)^2^ + 43.2185P] where P = (Fo^2^ +
 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.0964
_reflns_number_observed          3724
_reflns_number_total             4099
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1062.cif
_cod_data_source_block           ncn12
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2009407