(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')carbonyl[dicyclohexyl(2,6-diisopropylphenyl)phosphane-κ<i>P</i>]rhodium(I)
Davis, Wade L.; Mathobela, Sfiso D.; Meijboom, Reinout; Acta Crystallographica Section E 68 (2012) m737–; doi:10.1107/S1600536812018831

data_2234893
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')carbonyl[dicyclohexyl(2,6-diisopropylphenyl)phosphane-\k<i>P</i>]rhodium(I)
;
_journal_coeditor_code           AA2053
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m737
_journal_paper_doi               10.1107/S1600536812018831
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh (C5 H7 O2) (C24 H39 P) (C O)]'
_chemical_formula_moiety         'C30 H46 O3 P Rh'
_chemical_formula_sum            'C30 H46 O3 P Rh'
_chemical_formula_weight         588.55
_chemical_name_systematic
;(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')carbonyl[dicyclohexyl(2,6-
diisopropylphenyl)phosphane-\k<i>P</i>]rhodium(I)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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
_cell_angle_beta                 111.669(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.750(2)
_cell_length_b                   9.7334(13)
_cell_length_c                   19.385(3)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.47
_cell_volume                     2937.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'publCIF (Westrip, 2010) and 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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX DUO 4K-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  0.0493
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14224
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.419
_refine_ls_abs_structure_details 'Flack (1983), 2437 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                5516
_reflns_number_total             6007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2234893
_cod_database_fobs_code          2234893