1-Diisopropylphosphino-2-phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
Sillanpää, R.; Kivekäs, R.; Teixidor, F.; Viñas, C.; Nuñez, R.; Acta Crystallographica Section C 52 (1996) 2223–2225; doi:10.1107/S0108270196004349

data_2005317
_publ_section_title
;
 1-Diisopropylphosphino-2-phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2223
_journal_page_last               2225
_journal_paper_doi               10.1107/S0108270196004349
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H29 B10 P'
_chemical_formula_weight         336.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.673(1)
_cell_length_b                   20.021(2)
_cell_length_c                   10.571(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      10.1
_cell_volume                     2047.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in Xtal3.0'
_computing_publication_material  'ATABLE and BONDLA in Xtal3.0'
_computing_structure_refinement  'CRYLSQ in Xtal3.0 (Hall & Stewart, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3966
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.626
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2141
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2141
_reflns_number_total             3737
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab1350.cif
_cod_data_source_block           ab1350a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005317