(<i>S</i>)-(–)-5,5'-Bis(diphenylphosphino)-2,2,2',2'-tetramethyl-4,4'-bi-1,3-benzodioxole
Jiang Cheng; Yan-Hui Sun; Yi Pan; Jian-Hua Xu; Acta Crystallographica Section E 60 (2004) o2133–o2134; doi:10.1107/S1600536804026510

data_2204481
_publ_section_title
(<i>S</i>)-(--)-5,5'-Bis(diphenylphosphino)-2,2,2',2'-tetramethyl-4,4'-bi-1,3-benzodioxole
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2133
_journal_page_last               o2134
_journal_paper_doi               10.1107/S1600536804026510
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C42 H36 O4 P2'
_chemical_formula_moiety         'C42 H36 O4 P2'
_chemical_formula_sum            'C42 H36 O4 P2'
_chemical_formula_weight         666.65
_chemical_name_systematic
;
(S)-(-)-5,5'-Bis(diphenylphosphino)-2,2,2',2'-tetramethyl-4,4'-bi-
1,3-benzodioxole
;
_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                   9.7007(9)
_cell_length_b                   20.774(2)
_cell_length_c                   8.9149(9)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.251
_cell_measurement_theta_min      4.634
_cell_volume                     1796.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX 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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_coef       0.0085(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0487P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1677
_reflns_number_total             1877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6394.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P22ab
_cod_database_code               2204481
_cod_database_fobs_code          2204481