(+)-Chlorido[(1,2,3,4-η;κ<i>P</i>^2'^)-2'-diphenylphosphanyl-2-diphenylphosphoryl-1,1'-binaphthyl]rhodium(I) methanol monosolvate
Meissner, Antje; Selle, Carmen; Drexler, Hans-Joachim; Heller, Detlef; Acta Crystallographica Section E 68 (2012) m259–; doi:10.1107/S1600536812003418

data_2233875
_publ_section_title
;
 (+)-Chlorido[(1,2,3,4-\h;\k<i>P</i>^2'^)-2'-diphenylphosphanyl-2-diphenylphosphoryl-1,1'-binaphthyl]rhodium(I)
 methanol monosolvate
;
_journal_coeditor_code           HY2508
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m259
_journal_paper_doi               10.1107/S1600536812003418
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh Cl (C44 H32 O P2)], C H4 O'
_chemical_formula_moiety         'C44 H32 Cl O P2 Rh, C H4 O'
_chemical_formula_sum            'C45 H36 Cl O2 P2 Rh'
_chemical_formula_weight         809.04
_chemical_name_systematic
;
(+)-Chlorido[(1,2,3,4-\h;\k<i>P</i>^2'^)-2'-diphenylphosphanyl-2-
diphenylphosphoryl-1,1'-binaphthyl]rhodium(I) methanol monosolvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.01(3)
_cell_angle_beta                 104.59(3)
_cell_angle_gamma                105.09(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2108(18)
_cell_length_b                   9.7453(19)
_cell_length_c                   11.354(2)
_cell_measurement_reflns_used    11752
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.95
_cell_volume                     905.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_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      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10887
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            deep-purple
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details 'Flack (1983), 2858 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                5695
_reflns_number_total             6247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2508.cif
_cod_data_source_block           I
_cod_database_code               2233875
_cod_database_fobs_code          2233875