<i>trans</i>-Carbonylchloridobis[tris(4-chlorophenyl)phosphane]rhodium(I) acetone monosolvate
Burgoyne, Andrew R.; Meijboom, Reinout; Muller, Alfred; Omondi, Bernard O.; Acta Crystallographica Section E 66 (2010) m1380–m1381; doi:10.1107/S1600536810039814

data_2227989
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis[tris(4-chlorophenyl)phosphane]rhodium(I)
 acetone monosolvate
;
_journal_coeditor_code           SI2294
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1380
_journal_page_last               m1381
_journal_paper_doi               10.1107/S1600536810039814
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh Cl (C18 H12 Cl3 P)2 (C O)], C3 H6 O'
_chemical_formula_moiety         'C37 H24 Cl7 O P2 Rh, C3 H6 O'
_chemical_formula_sum            'C40 H30 Cl7 O2 P2 Rh'
_chemical_formula_weight         955.64
_chemical_name_systematic
;
<i>trans</i>-Carbonylchloridobis[tris(4-chlorophenyl)phosphane]rhodium(I)
acetone monosolvate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.6310(10)
_cell_angle_beta                 81.7420(10)
_cell_angle_gamma                68.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6130(7)
_cell_length_b                   12.7970(8)
_cell_length_c                   16.7470(11)
_cell_measurement_reflns_used    25954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.78
_cell_volume                     2007.9(2)
_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
'DIAMOND (Brandenburg & Putz, 2005) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25954
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.7506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                9160
_reflns_number_total             10031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2294.cif
_cod_data_source_block           I
_cod_database_code               2227989
_cod_database_fobs_code          2227989