[Ph~3~PH][<i>nido</i>-B~11~H~14~]
McGrath, T. D.; McGrathand, A. J.; Acta Crystallographica Section C 53 (1997) 229–231; doi:10.1107/S0108270196013303

data_2005942
_publ_section_title
;
 [Ph~3~PH][<i>nido</i>-B~11~H~14~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1107/S0108270196013303
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C18 H16 P 1+ , B11 H14 1-'
_chemical_formula_moiety         'C18 H16 P 1+  B11 H14 1-'
_chemical_formula_sum            'C18 H30 B11 P'
_chemical_formula_weight         396.30
_chemical_name_systematic
;
Triphenylphosphonium tetradecahydro-nido-undecaborate(-1)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.861(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.641(3)
_cell_length_b                   13.064(2)
_cell_length_c                   10.945(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     1182.4(6)
_diffrn_ambient_temperature      293(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  0.0207
_diffrn_reflns_av_sigmaI/netI    67.1302
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2326
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 250
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_obs          0.0594
_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^)+(0.0888P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1653
_refine_ls_wR_factor_obs         0.1497
_reflns_number_observed          1334
_reflns_number_total             2175
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1262.cif
_cod_data_source_block           tom001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0888P)^2^] 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^)+(0.0888P)^2^]
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        1182.5(6)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2005942