Die Chloroindate [PPh~4~]~2~[In~2~Cl~6~] und [PPh~4~]~2~[InCl~5~].CH~3~CN
Bubenheim, W.; Frenzen, G.; Müller, U.; Acta Crystallographica Section C 51 (1995) 1120–1124; doi:10.1107/S0108270194011789

data_2003605
_publ_section_title
;
 Die Chloroindate [PPh~4~]~2~[In~2~Cl~6~] und
 [PPh~4~]~2~[InCl~5~].CH~3~CN
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1120
_journal_page_last               1124
_journal_paper_doi               10.1107/S0108270194011789
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C50 H43 Cl5 In N P2'
_chemical_formula_weight         1011.93
_chemical_name_systematic
' Tetraphenylphosphonium-pentachloroindat(III)-Acetonitril'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.03(2)
_cell_angle_beta                 95.25(2)
_cell_angle_gamma                107.34(2)
_cell_formula_units_Z            2
_cell_length_a                   10.093(2)
_cell_length_b                   11.018(3)
_cell_length_c                   22.133(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     2316.8(9)
_computing_cell_refinement       'Enraf-Nonius Me\&sprogramm'
_computing_data_collection       'Enraf-Nonius Me\&sprogramm'
_computing_data_reduction        'XCAD4 (Harms, 1987)'
_computing_molecular_graphics
' ORTEX (McArdle, 1994), SCHAKAL (Keller, 1988)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
' ORTEX (McArdle, 1994), SCHAKAL (Keller, 1988)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_source         Feinfokus-R\"ohre
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8795
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   'empirisch nach \y-scans'
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1028
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     keine
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    'starre C---H-Gruppen'
_refine_ls_matrix_type           'volle Matrix'
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         0.135
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0441P)^2^ + 1.1111P] mit P =
(F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0804
_refine_ls_wR_factor_obs         0.0762
_reflns_number_observed          7095
_reflns_number_total             8108
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se1075.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003605