<i>trans</i>-Carbonylchlorobis[diphenyl(4-tolyl)phosphine]rhodium(I)
Kirsten, Leo; Steyl, Gideon; Roodt, Andreas; Acta Crystallographica Section E 62 (2006) m1702–m1704; doi:10.1107/S1600536806023798

data_2209466
_publ_section_title
;
 <i>trans</i>-Carbonylchlorobis[diphenyl(4-tolyl)phosphine]rhodium(I)
;
_journal_coeditor_code           CV2069
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1702
_journal_page_last               m1704
_journal_paper_doi               10.1107/S1600536806023798
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Rh Cl (C19 H17 P)2 (C O)]'
_chemical_formula_moiety         'C39 H34 Cl O P2 Rh'
_chemical_formula_sum            'C39 H34 Cl O P2 Rh'
_chemical_formula_weight         718.96
_chemical_name_systematic
;
<i>trans</i>-Carbonylchlorobis[diphenyl(4-tolyl)phosphine]rhodium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'riding model'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.813(5)
_cell_angle_beta                 68.850(5)
_cell_angle_gamma                61.301(5)
_cell_formula_units_Z            1
_cell_length_a                   9.946(5)
_cell_length_b                   9.969(5)
_cell_length_c                   10.216(5)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.25
_cell_volume                     817.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker X8 APEX-II 4K KappaCCD
;
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16054
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.8495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0268P)^2^+0.5271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                3648
_reflns_number_total             3931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2069.cif
_cod_data_source_block           I
_cod_database_code               2209466
_cod_database_fobs_code          2209466