(<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>'-diphenylthioureato-κ^2^<i>S</i>,<i>O</i>)(η^4^-cycloocta-1,5-diene)rhodium(I)
Warsink, Stefan; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m1053–m1054; doi:10.1107/S1600536812029753

data_2236010
_publ_section_title
;
 (<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>'-diphenylthioureato-\k^2^<i>S</i>,<i>O</i>)(\h^4^-cycloocta-1,5-diene)rhodium(I)
;
_journal_coeditor_code           WM2654
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1053
_journal_page_last               m1054
_journal_paper_doi               10.1107/S1600536812029753
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh (C20 H15 N2 O S) (C8 H12)]'
_chemical_formula_moiety         'C28 H27 N2 O1 Rh1 S1'
_chemical_formula_sum            'C28 H27 N2 O Rh S'
_chemical_formula_weight         542.50
_chemical_name_systematic
;
(<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>'-diphenylthioureato-
\k^2^<i>S</i>,<i>O</i>)(\h^4^-cycloocta-1,5-diene)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                90.408(2)
_cell_angle_beta                 91.684(2)
_cell_angle_gamma                112.1831(18)
_cell_formula_units_Z            2
_cell_length_a                   9.8028(4)
_cell_length_b                   11.2293(5)
_cell_length_c                   11.5316(5)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.66
_cell_volume                     1174.69(9)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12388
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.656
_refine_diff_density_min         -1.008
_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_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.9591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                5014
_reflns_number_total             5583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2654.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1   '
_cod_original_formula_sum        'C28 H27 N2 O1 Rh1 S1'
_cod_database_code               2236010
_cod_database_fobs_code          2236010