<i>rac</i>-2,2'-Bis(diphenylphosphinoyl)-1,1'-binaphthyl
Marie-Hélène Thibault; Frédéric-Georges Fontaine; Acta Crystallographica Section E 63 (2007) o2087–o2088; doi:10.1107/S1600536807013621

data_2213416
_publ_section_title
;
 <i>rac</i>-2,2'-Bis(diphenylphosphinoyl)-1,1'-binaphthyl
;
_journal_coeditor_code           IM2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2087
_journal_page_last               o2088
_journal_paper_doi               10.1107/S1600536807013621
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C44 H32 O2 P2'
_chemical_formula_moiety         'C44 H32 O2 P2'
_chemical_formula_sum            'C44 H32 O2 P2'
_chemical_formula_weight         654.64
_chemical_name_systematic
;
rac-2,2'-Bis(diphenylphosphinoyl)-1,1'-binaphthyl
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6300(10)
_cell_length_b                   36.969(4)
_cell_length_c                   10.6050(10)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.27
_cell_volume                     3281.4(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34454
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0509P)^2^+5.0134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5919
_reflns_number_total             6449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        3281.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213416
_cod_database_fobs_code          2213416