<i>trans</i>-Carbonylchloridobis[tris(4-methoxyphenyl)phosphane-κ<i>P</i>]rhodium(I)
Warsink, Stefan; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m1695–m1696; doi:10.1107/S1600536811046150

data_2232986
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis[tris(4-methoxyphenyl)phosphane-\k<i>P</i>]rhodium(I)
;
_journal_coeditor_code           WM2548
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1695
_journal_page_last               m1696
_journal_paper_doi               10.1107/S1600536811046150
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh Cl (C21 H21 O3 P)2 (C O)]'
_chemical_formula_moiety         'C43 H42 Cl O7 P2 Rh'
_chemical_formula_sum            'C43 H42 Cl O7 P2 Rh'
_chemical_formula_weight         871.07
_chemical_name_systematic
;
<i>trans</i>-Carbonylchloridobis[tris(4-methoxyphenyl)phosphane-\k<i>P</i>]
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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.995(2)
_cell_angle_beta                 99.591(2)
_cell_angle_gamma                101.220(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8350(4)
_cell_length_b                   12.3151(8)
_cell_length_c                   21.0591(13)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.91
_cell_volume                     1962.7(2)
_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    '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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26016
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.103
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                6401
_reflns_number_total             9327
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2548.cif
_cod_data_source_block           I
_cod_database_code               2232986
_cod_database_fobs_code          2232986