(Benzoylacetonato-κ^2^<i>O</i>,<i>O</i>')dicarbonylrhodium(I)
Pretorius, Carla; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m1451–m1452; doi:10.1107/S1600536812044893

data_2236809
_publ_section_title
;
 (Benzoylacetonato-\k^2^<i>O</i>,<i>O</i>')dicarbonylrhodium(I)
;
_journal_coeditor_code           BH2458
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1451
_journal_page_last               m1452
_journal_paper_doi               10.1107/S1600536812044893
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh (C10 H9 O2) (C O)2]'
_chemical_formula_moiety         'C12 H9 O4 Rh'
_chemical_formula_sum            'C12 H9 O4 Rh'
_chemical_formula_weight         320.1
_chemical_name_common
;
Dicarbonyl(1-phenyl-1,3-butanedionato)rhodium(I)
;
_chemical_name_systematic
;
(Benzoylacetonato-\k^2^<i>O</i>,<i>O</i>')dicarbonylrhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.8500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5887(2)
_cell_length_b                   6.75220(10)
_cell_length_c                   22.5299(5)
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.72
_cell_volume                     1140.70(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
WinGX (Farrugia, 1999), publCIF (Westrip, 2010), PARST
(Nardelli, 1995) and
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR2002 (Burla <i>et al.</i>, 2003) and SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15332
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                2494
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2458.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236809
_cod_database_fobs_code          2236809