<i>trans</i>-Carbonylchloridobis[dicyclohexyl(4-isopropylphenyl)phosphane]rhodium(I) acetone monosolvate
Makhoba, Sizwe; Muller, Alfred; Meijboom, Reinout; Omondi, Bernard; Acta Crystallographica Section E 67 (2011) m1286–m1287; doi:10.1107/S1600536811033447

data_2231775
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis[dicyclohexyl(4-isopropylphenyl)phosphane]rhodium(I)
 acetone monosolvate
;
_journal_coeditor_code           ZL2392
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1286
_journal_page_last               m1287
_journal_paper_doi               10.1107/S1600536811033447
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh Cl (C21 H33 P1)2 (C O)], C3 H6 O'
_chemical_formula_moiety         'C43 H66 Cl1 O P2 Rh, C3 H6 O'
_chemical_formula_sum            'C46 H72 Cl O2 P2 Rh'
_chemical_formula_weight         857.34
_chemical_name_systematic
;
<i>trans</i>-Carbonylchloridobis[dicyclohexyl(4-
isopropylphenyl)phosphane]rhodium(I) acetone monosolvate
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0130(15)
_cell_length_b                   16.0130(15)
_cell_length_c                   35.557(3)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.29
_cell_volume                     9117.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            245346
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.361
_refine_ls_abs_structure_details 'Flack (1983), 4954 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.029(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11404
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+5.2510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                10089
_reflns_number_total             11404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2392.cif
_cod_data_source_block           I
_cod_original_cell_volume        9117.4(15)
_cod_database_code               2231775
_cod_database_fobs_code          2231775