<i>trans</i>-Carbonylchloridobis(tri-<i>o</i>-tolylphosphane-κ<i>P</i>)rhodium(I)
Warsink, Stefan; Koen, Renier; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m1666–; doi:10.1107/S1600536811045715

data_2232893
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis(tri-<i>o</i>-tolylphosphane-\k<i>P</i>)rhodium(I)
;
_journal_coeditor_code           PV2465
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1666
_journal_paper_doi               10.1107/S1600536811045715
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh Cl (C21 H21 P)2 (C O)]'
_chemical_formula_moiety         'C43 H42 Cl O P2 Rh'
_chemical_formula_sum            'C43 H42 Cl O P2 Rh'
_chemical_formula_weight         775.07
_chemical_name_systematic
;
<i>trans</i>-Carbonylchloridobis(tri-<i>o</i>-tolylphosphane-
\k<i>P</i>)rhodium(I)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 93.102(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.6440(14)
_cell_length_b                   10.9464(15)
_cell_length_c                   15.605(2)
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.27
_cell_volume                     1815.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21616
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.123
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0845P)^2^+0.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3344
_reflns_number_total             4481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2465.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232893
_cod_database_fobs_code          2232893