(<i>R</i>)-(+)-2,2'-Bis(diphenylphosphinoyl)-1,1'-binaphthyl
Bunten, Kevin A.; Farrar, David H.; Lough, Alan J.; Acta Crystallographica Section C 56 (2000) e267–e267; doi:10.1107/S0108270100006508

data_2011046
_publ_section_title
;
 (<i>R</i>)-(+)-2,2'-Bis(diphenylphosphinoyl)-1,1'-binaphthyl
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e267
_journal_page_last               e267
_journal_paper_doi               10.1107/S0108270100006508
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C44 H32 O2 P2'
_chemical_formula_sum            'C44 H32 O2 P2'
_chemical_formula_weight         654.64
_chemical_name_common            'BINAP oxide'
_chemical_name_systematic
;
(R)-(+)-2,2'-bis(diphenylphosphinoyl)-1,1'-binaphthyl
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.620(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0719(2)
_cell_length_b                   18.9903(8)
_cell_length_c                   10.1528(3)
_cell_measurement_reflns_used    16714
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.55
_cell_volume                     1699.92(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Nonius KappaCDD'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_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  .032
_diffrn_reflns_av_sigmaI/netI    .0862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16714
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .166
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from neeedle'
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .32
_refine_diff_density_min         -.37
_refine_ls_abs_structure_details 'Flack (1983); 4058 Friedel pairs'
_refine_ls_abs_structure_Flack   .00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .052
_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^)+(0.0192P)^2^+0.3419P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                7746
_reflns_number_total             10057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0294.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011046
_cod_database_fobs_code          2011046