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_2003604
_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            'C48 H40 Cl6 In2 P2'
_chemical_formula_weight         1121.08
_chemical_name_systematic
' Bis-(tetraphenylphosphonium)-hexachlorodiindat(II)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.17(2)
_cell_angle_beta                 99.36(3)
_cell_angle_gamma                92.69(2)
_cell_formula_units_Z            1
_cell_length_a                   9.199(3)
_cell_length_b                   10.278(3)
_cell_length_c                   13.057(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      6
_cell_volume                     1186.5(6)
_computing_cell_refinement       'Enraf-Nonius CAD4 Me\&sprogramm'
_computing_data_collection       'Enraf-Nonius CAD4 Me\&sprogramm'
_computing_data_reduction        'XCAD4 (Harms, 1987)'
_computing_molecular_graphics
' ORTEX (McArdle, 1994), SCHAKAL (Keller, 1988)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300.0(10)
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8318
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   'empirisch nach \y-Scans'
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             558
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     keine
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    'starre C---H-Gruppen'
_refine_ls_matrix_type           'volle Matrix'
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.0496P)^2^] mit P = (F~o~^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_obs         0.0758
_reflns_number_observed          3452
_reflns_number_total             4160
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se1075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w = 1/[\s^2^(F~o~^2^) +
(0.0496P)^2^] mit P = (F~o~^2^ + 2F~c~^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[\s^2^(F~o~^2^) + (0.0496P)^2^] mit P =
(F~o~^2^ + 2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003604