Tetraphenylphosphonium Pentachlorostannat, PPh~4~[SnCl~5~], und Tetraphenylphosphonium Pentachlorostannat Monohydrat, PPh~4~[SnCl~5~.H~2~O]
Müller, U.; Siekmann, J. Frenzen; Acta Crystallographica Section C 52 (1996) 330–333; doi:10.1107/S0108270195011073

data_2004507
_publ_section_title
;
 Tetraphenylphosphonium Pentachlorostannat, PPh~4~[SnCl~5~], und
 Tetraphenylphosphonium Pentachlorostannat Monohydrat,
 PPh~4~[SnCl~5~.H~2~O]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              330
_journal_page_last               333
_journal_paper_doi               10.1107/S0108270195011073
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C24 H20 P) [Sn Cl5 , H2 O]'
_chemical_formula_moiety         'C24 H22 Cl5 O1 P1 Sn1'
_chemical_formula_sum            'C24 H22 Cl5 O P Sn'
_chemical_formula_weight         653.39
_chemical_name_systematic
;
Tetraphenylphosphonium-pentachlorostannat-monohydrat
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1730(10)
_cell_length_b                   13.1730(10)
_cell_length_c                   7.5900(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      18.7
_cell_volume                     1317.1(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1987)'
_computing_molecular_graphics    'ORTEX (McArdle, 1994), ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Vierkreisdiffraktometer 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        '< 3.4'
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type
;
Gausssche Integration nach ausgemessenem Kristall
;
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       'Begrenzungsfl\"achen  {100} und {111}'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     keine
_refine_ls_goodness_of_fit_all   0.993
_refine_ls_goodness_of_fit_obs   0.980
_refine_ls_hydrogen_treatment    'Ein gemeinsamer Wert f\"ur U(H)'
_refine_ls_matrix_type           'volle Matrix'
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      0.980
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         -0.023
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.1000P)^2^] mit P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1504
_refine_ls_wR_factor_obs         0.1201
_reflns_number_observed          901
_reflns_number_total             1343
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1063.cif
_cod_data_source_block           PPh4SnCl5H2O
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.1000P)^2^] mit P=(F~o~^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^(F~o~^2^)+(0.1000P)^2^]
mit P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1317.3(2)
_cod_original_formula_sum        'C24 H22 Cl5 O1 P1 Sn1'
_cod_database_code               2004507