(6,6'-Dimethoxybiphenyl-2,2'-diyl)bis(diphenylphosphane) <i>P</i>,<i>P</i>'-dioxide dihydrate
Dai, Dongmei; Tang, Lin; Gong, Yanqing; Acta Crystallographica Section E 68 (2012) o804–; doi:10.1107/S1600536812005314

data_2233822
_publ_section_title
;
 (6,6'-Dimethoxybiphenyl-2,2'-diyl)bis(diphenylphosphane)
 <i>P</i>,<i>P</i>'-dioxide dihydrate
;
_journal_coeditor_code           HB6568
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o804
_journal_paper_doi               10.1107/S1600536812005314
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H32 O4 P2, 2H2 O'
_chemical_formula_moiety         'C38 H32 O4 P2, 2(H2 O)'
_chemical_formula_sum            'C38 H36 O6 P2'
_chemical_formula_weight         650.61
_chemical_name_common
;
(6,6'-Dimethoxybiphenyl-2,2'-diyl)bis(diphenylphosphane) dioxide dihydrate
;
_chemical_name_systematic
;
(6,6'-Dimethoxybiphenyl-2,2'-diyl)bis(diphenylphosphane)
<i>P</i>,<i>P</i>'-dioxide dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   13.108(3)
_cell_length_b                   15.650(3)
_cell_length_c                   33.967(7)
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.67
_cell_measurement_theta_min      2.60
_cell_volume                     6968(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31453
_diffrn_reflns_theta_full        67.67
_diffrn_reflns_theta_max         67.67
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.8649
_exptl_absorpt_correction_T_min  0.7249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0660P)^2^+1.3879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                4670
_reflns_number_total             6197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6568.cif
_cod_data_source_block           I
_cod_database_code               2233822
_cod_database_fobs_code          2233822