1,2-Bis(dicyclohexylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane
Fang-Fang Su; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) o3335–o3335; doi:10.1107/S1600536807030553

data_2214328
_publ_section_title
;
 1,2-Bis(dicyclohexylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane
;
_journal_coeditor_code           LH2435
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3335
_journal_page_last               o3335
_journal_paper_doi               10.1107/S1600536807030553
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H54 B10 P2'
_chemical_formula_moiety         'C26 H54 B10 P2'
_chemical_formula_sum            'C26 H54 B10 P2'
_chemical_formula_weight         536.73
_chemical_name_systematic
;
1,2-Bis(dicyclohexylphosphino)-1,2-dicarba-closo-dodecaborane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.196(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.507(2)
_cell_length_b                   10.0350(14)
_cell_length_c                   15.2976(18)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.820
_cell_measurement_theta_min      2.251
_cell_volume                     3214.4(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6226
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.095P)^2^+4.2002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                1814
_reflns_number_total             2743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2435.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214328
_cod_database_fobs_code          2214328