Tetraphenylphosphonium Tetrachlorooxovanadate(V)
Wulff-Molder, Dirk; Meisel, Manfred; Acta Crystallographica Section C 54 (1998) IUC9800068–; doi:10.1107/S010827019809917X

data_2008016
_publ_section_title
;
 Tetraphenylphosphonium Tetrachlorooxovanadate(V)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800068
_journal_paper_doi               10.1107/S010827019809917X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C~24~H~20~P) [VOCl~4~]'
_chemical_formula_moiety         '[(C~6~H~5~)~4~P] ^+^,[OVCl~4~] ^-^'
_chemical_formula_structural     '[(C~6~H~5~)~4~P][OVCl~4~]'
_chemical_formula_sum            'C24 H20 Cl4 O P V'
_chemical_formula_weight         548.11
_chemical_name_common
;
 Tetraphenylphosphonium tetrachloro[oxovanadate(V)]
;
_chemical_name_systematic
;
 Tetraphenylphosphonium tetrachloro[oxovanadate(V)]
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                   12.5629(6)
_cell_length_b                   12.5629(6)
_cell_length_c                   7.6587(7)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      15.0
_cell_volume                     1208.75(14)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'STOE Stadi4'
_diffrn_measurement_method       2\q-\w
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3530
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.155
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.036
_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^)+(0.0317P)^2^+0.1911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.097
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1277
_reflns_number_total             1768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0064.cif
_cod_data_source_block           dirk49
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.1911P] 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^)+(0.0317P)^2^+0.1911P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2008016