(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')carbonyl[tris(4-chlorophenyl)phosphane-κ<i>P</i>]rhodium(I)
Antonels, Nathan C.; Meijboom, Reinout; Acta Crystallographica Section E 68 (2012) m509–; doi:10.1107/S1600536812012536

data_2234179
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')carbonyl[tris(4-chlorophenyl)phosphane-\k<i>P</i>]rhodium(I)
;
_journal_coeditor_code           FK2054
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m509
_journal_paper_doi               10.1107/S1600536812012536
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh (C5 H7 O2) (C18 H12 Cl3 P)(C O)]'
_chemical_formula_moiety         'C24 H19 Cl3 O3 P Rh'
_chemical_formula_sum            'C24 H19 Cl3 O3 P Rh'
_chemical_formula_weight         595.62
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')carbonyl[tris(4-
chlorophenyl)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                65.211(3)
_cell_angle_beta                 72.095(4)
_cell_angle_gamma                72.757(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6528(17)
_cell_length_b                   11.535(2)
_cell_length_c                   12.875(2)
_cell_measurement_reflns_used    8738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.70
_cell_volume                     1214.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19382
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_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    1.123
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.9592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                5395
_reflns_number_total             6083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2054.cif
_cod_data_source_block           I
_cod_database_code               2234179
_cod_database_fobs_code          2234179