<i>trans</i>-(2-Benzoylpyridine-κ^2^<i>N</i>,<i>O</i>)dichloro[2-(pyridine-2-carbonyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]rhodium(III)
Mei Ching Tseng; Shao Pin Wang; Yu Cheng Yu; Shi Yuan Sheu; Wen Liang Huang; Acta Crystallographica Section E 61 (2005) m2452–m2453; doi:10.1107/S1600536805034926

data_2207314
_publ_section_title
<i>trans</i>-(2-Benzoylpyridine-\k^2^<i>N</i>,<i>O</i>)dichloro[2-(pyridine-2-carbonyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]rhodium(III)
_journal_coeditor_code           NG6227
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2452
_journal_page_last               m2453
_journal_paper_doi               10.1107/S1600536805034926
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh (C12 H8 N O) Cl2 (C12 H9 N O)]'
_chemical_formula_moiety         'C24 H17 Cl2 N2 O2 Rh1'
_chemical_formula_sum            'C24 H17 Cl2 N2 O2 Rh'
_chemical_formula_weight         539.21
_chemical_name_systematic
;
trans-(2-Benzoylpyridine-\k^2^N,O)dichloro[2-(pyridine-2-carbonyl)phenyl-
\k^2^C^1^,N]rhodium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5492(2)
_cell_length_b                   8.25150(10)
_cell_length_c                   19.2229(3)
_cell_measurement_reflns_used    18110
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     2135.24(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20293
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.176
_refine_ls_extinction_coef       0.0129(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.8456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3560
_reflns_number_total             3894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207314
_cod_database_fobs_code          2207314