<i>rac</i>-2,2'-Bis(diphenylphosphanyl)-1,1'-binaphthyl: a racemic diphosphine ligand
Niu, Feng; Chai, Wenxiang; Song, Li; Zhou, Mengbo; Liang, Jiaping; Acta Crystallographica Section E 68 (2012) o2033–; doi:10.1107/S1600536812025603

data_2235347
_publ_section_title
;
 <i>rac</i>-2,2'-Bis(diphenylphosphanyl)-1,1'-binaphthyl: a racemic
 diphosphine ligand
;
_journal_coeditor_code           BG2467
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2033
_journal_paper_doi               10.1107/S1600536812025603
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C44 H32 P2'
_chemical_formula_moiety         'C44 H32 P2'
_chemical_formula_sum            'C44 H32 P2'
_chemical_formula_weight         622.64
_chemical_name_common            BINAP
_chemical_name_systematic
;
<i>rac</i>-2,2'-Bis(diphenylphosphanyl)-1,1'-binaphthyl
;
_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                 107.904(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6120(8)
_cell_length_b                   9.2008(3)
_cell_length_c                   19.1240(9)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5208
_cell_measurement_theta_min      3.5442
_cell_volume                     3283.7(2)
_computing_cell_refinement       'CrysAlisPro  (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6234
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.4219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                2314
_reflns_number_total             3052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2467.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235347
_cod_database_fobs_code          2235347