Tetraphenylphosphonium 7-phenylethynyl-8-phenyl-7,8-<i>nido</i>-dicarbadecahydroundecaborate(1‒)
Rosair, Georgina M.; Schmidt, Falk H.; Welch, Alan J.; Acta Crystallographica Section E 57 (2001) o1168–o1170; doi:10.1107/S160053680101902X

data_2200719
_publ_section_title
;
 Tetraphenylphosphonium
 7-phenylethynyl-8-phenyl-7,8-<i>nido</i>-dicarbadecahydroundecaborate(1--)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1168
_journal_page_last               o1170
_journal_paper_doi               10.1107/S160053680101902X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H20 P 1+, C16 H20 B9 1-'
_chemical_formula_moiety         'C24 H20 P 1+, C16 H20 B9 1-'
_chemical_formula_sum            'C40 H40 B9 P'
_chemical_formula_weight         648.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.469(14)
_cell_angle_beta                 83.522(16)
_cell_angle_gamma                84.235(16)
_cell_formula_units_Z            4
_cell_length_a                   10.063(2)
_cell_length_b                   19.007(4)
_cell_length_c                   20.344(4)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      10.65
_cell_measurement_theta_min      2.24
_cell_volume                     3657.2(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .887
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0919
_diffrn_reflns_av_sigmaI/netI    .2328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14197
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .104
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .925
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          .90
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .233
_refine_diff_density_min         -.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .972
_refine_ls_R_factor_all          .2342
_refine_ls_R_factor_gt           .0867
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1809
_reflns_number_gt                4545
_reflns_number_total             11336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

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 
;
_cod_original_cell_volume        3657.1(13)
_cod_database_code               2200719
_cod_database_fobs_code          2200719