(<i>R</i>)-2,2'-Bis[bis(3,5-dimethylphenyl)phosphinoamino]-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl
Guo, Rongwei; Ao-Yueng, Terry T. L.; Choi, Michael C. K.; Zhou, Zhongyuan; Acta Crystallographica Section E 58 (2002) o544–o545; doi:10.1107/S1600536802006098

data_2201112
_publ_section_title
(<i>R</i>)-2,2'-Bis[bis(3,5-dimethylphenyl)phosphinoamino]-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o544
_journal_page_last               o545
_journal_paper_doi               10.1107/S1600536802006098
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C52 H58 N2 P2'
_chemical_formula_moiety         'C52 H58 N2 P2'
_chemical_formula_sum            'C52 H58 N2 P2'
_chemical_formula_weight         772.98
_chemical_name_systematic
;
(R)-2,2'-bis[bis(3,5-dimethylphenyl)phosphinoamino]-
5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   10.1595(12)
_cell_length_b                   19.961(2)
_cell_length_c                   22.360(3)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4534.5(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.2201
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31371
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.295
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.09(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10453
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.02P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3189
_reflns_number_total             10453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6105.cif
_cod_data_source_block           I
_cod_original_cell_volume        4534.4(10)
_cod_database_code               2201112
_cod_database_fobs_code          2201112