(<i>S</i>)-2,2'-Bis[bis(3,5-dimethylphenyl)phosphinoyl]-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl
Guo, Rongwei; Wu, Jing; Kowk, Waihim; Chen, Jian; Choi, Michael C. K.; Zhou, Zhongyuan; Acta Crystallographica Section E 58 (2002) o270–o271; doi:10.1107/S1600536802001010

data_2200952
_publ_section_title
(<i>S</i>)-2,2'-Bis[bis(3,5-dimethylphenyl)phosphinoyl]-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o270
_journal_page_last               o271
_journal_paper_doi               10.1107/S1600536802001010
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C52 H56 O2 P2'
_chemical_formula_moiety         'C52 H56 O2 P2'
_chemical_formula_sum            'C52 H56 O2 P2'
_chemical_formula_weight         774.91
_chemical_name_systematic
;
2,2'-Bis[bis(3,5-dimethylphenyl)phosphinoyl]-5,5',6,6',7,7',8,8'-Octahydro
-1,1'-Binaphthyl
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1983(18)
_cell_length_b                   19.015(3)
_cell_length_c                   8.8486(12)
_cell_measurement_reflns_used    5442
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2220.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SHELXTL-NT (Bruker, 1995)'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0445
_diffrn_reflns_av_sigmaI/netI    .0663
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15328
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    .137
_exptl_absorpt_correction_T_max  .9653
_exptl_absorpt_correction_T_min  .9550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_refine_diff_density_max         .273
_refine_diff_density_min         -.279
_refine_ls_abs_structure_details 'Flack (1983), 2216 Friedel pairs'
_refine_ls_abs_structure_Flack   -.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .931
_refine_ls_R_factor_all          .0904
_refine_ls_R_factor_gt           .0487
_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^)+(0.0656P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1126
_refine_ls_wR_factor_ref         .1278
_reflns_number_gt                3079
_reflns_number_total             5134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6106.cif
_cod_data_source_block           I
_cod_original_cell_volume        2220.7(5)
_cod_database_code               2200952