Triphenyl[2-(triphenylsilyl)phenylthio]phosphonium Tetraoxorhenate(1–)–Dichloromethane (1/1)
Miller, John R.; Lu, Canzhong; Zheng, Yifan; Acta Crystallographica Section C 53 (1997) 1039–1041; doi:10.1107/S0108270197003922

data_2006349
_publ_section_title
;
 Triphenyl[2-(triphenylsilyl)phenylthio]phosphonium
 Tetraoxorhenate(1--)--Dichloromethane (1/1)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1039
_journal_page_last               1041
_journal_paper_doi               10.1107/S0108270197003922
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C42 H34 P1 S1 Si1 +, Re1 O4 -, C1 H2 Cl2'
_chemical_formula_structural
'[((C6 H5)3 Si C6 H4 S2) P (C6 H5)3] + , [Re O4] - , C H2 Cl2'
_chemical_formula_sum            'C43 H36 Cl2 O4 P Re S Si'
_chemical_formula_weight         964.94
_chemical_name_systematic
;
 Triphenylsilyl(thiophenyl-2)triphenylphosphonium perrhenate
 dichloromethane solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.359(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.055(3)
_cell_length_b                   22.575(4)
_cell_length_c                   18.227(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     4082.3(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7595
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   '\y scan (Fair, 1990)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          .0308
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+3.3805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_obs         .0760
_reflns_number_observed          4969
_reflns_number_total             7144
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1433.cif
_cod_data_source_block           cl5yz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0445P)^2^+3.3805P] 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^)+(0.0445P)^2^+3.3805P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4082.5(1.7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C43 H36 Cl2 P O4 Re S Si'
_cod_database_code               2006349