[<i>M</i>Ph~4~][BPh~4~], <i>M</i> = P, As and Sb
Lloyd, M. A.; Brock, C. P.; Acta Crystallographica Section B 53 (1997) 773–779; doi:10.1107/S0108768197005077

data_2101914
_publ_section_title
;
 [<i>M</i>Ph~4~][BPh~4~], <i>M</i> = P, As and Sb
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              773
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768197005077
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C24 H20 P+), (C24H20B-)'
_chemical_formula_sum            'C48 H40 B P'
_chemical_formula_weight         658.63
_chemical_name_systematic
;
tetraphenylphosphonium tetraphenylborate
;
_chemical_temperature_decomposition 548(5)
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.7960(10)
_cell_length_b                   15.7960(10)
_cell_length_c                   14.1980(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      13.1
_cell_volume                     3542.6(4)
_computing_cell_refinement       'CAD4 (ENRAF-Nonius, 1989)'
_computing_data_collection       'CAD4 (ENRAF-Nonius, 1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'ENRAF-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2274
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        <0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'initially colorless (see text)'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
See Fig. 1
;
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details '0.1(2) (Flack, 1977)'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_goodness_of_fit_obs   1.214
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.172
_refine_ls_wR_factor_obs         0.1567
_reflns_number_observed          1889
_reflns_number_total             2264
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr0521.cif
_cod_data_source_block           PPh8B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'd. 275(5)_C'. The value 'd. 275(5)_C' was changed to '548(5)' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'd. 275(5)_C'. The value 'd. 275(5)_C' was changed to '548(5)' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.0000P] 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^)+(0.1172P)^2^+0.0000P] 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        3542.3(4)
_cod_database_code               2101914
_cod_database_fobs_code          2101914