Diphenyldichlorophosphonium Trichloride-Chlorine Solvate 1:1, [PPh2Cl2]+Cl3-.Cl2: An Ionic Form of Diphenyltrichlorophosphorane. Crystal Structures of [PPh2Cl2]+Cl3-.Cl2 and [(PPh2Cl2)+]2[InCl5]2-
Jan Taraba; Zdirad Zak; Inorganic Chemistry 42 (2003) 3591–3594; doi:10.1021/ic034091n

data_4313726
_publ_section_title
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 Diphenyldichlorophosphonium Trichloride-Chlorine Solvate 1:1,
 [PPh2Cl2]+Cl3-.Cl2: An Ionic Form of Diphenyltrichlorophosphorane.
 Crystal Structures of [PPh2Cl2]+Cl3-.Cl2 and [(PPh2Cl2)+]2[InCl5]2-
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3591
_journal_page_last               3594
_journal_paper_doi               10.1021/ic034091n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '[PPh~2Cl~2]^+[Cl~3]^-.Cl~2'
_chemical_formula_sum            'C12 H10 Cl5.73 P'
_chemical_formula_weight         388.30
_chemical_name_systematic
; 
 Diphenyldichlorophosphonium trichloride chlorine solvate 1:1
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.689(5)
_cell_length_b                   8.800(2)
_cell_length_c                   7.994(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1593.8(6)
_computing_data_collection       'KUMA Crysalis'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.06 mm'
_diffrn_measured_fraction_theta_full 0.493
_diffrn_measured_fraction_theta_max 0.493
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       omega-scan
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4503
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+5.8050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1313
_reflns_number_total             1483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034091nsi20030328_083113.cif
_cod_data_source_block           vitek1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+5.8050P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0650P)^2^+5.8050P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4313726