(<i>N</i>-Benzoyl-<i>N</i>'-phenylthiourea-κ<i>S</i>)chlorido(η^4^-1,5-cyclooctadiene)rhodium(I)
Kotze, P. D. Riekert; Roodt, Andreas; Venter, Johan A.; Otto, Stefanus; Acta Crystallographica Section E 66 (2010) m1028–m1029; doi:10.1107/S1600536810029740

data_2227110
_publ_section_title
;
 (<i>N</i>-Benzoyl-<i>N</i>'-phenylthiourea-\k<i>S</i>)chlorido(\h^4^-1,5-cyclooctadiene)rhodium(I)
;
_journal_coeditor_code           WM2369
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1028
_journal_page_last               m1029
_journal_paper_doi               10.1107/S1600536810029740
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh Cl (C8 H12) (C14 H12 N2 O S)]'
_chemical_formula_moiety         'C22 H24 Cl N2 O Rh S'
_chemical_formula_sum            'C22 H24 Cl N2 O Rh S'
_chemical_formula_weight         502.85
_chemical_name_systematic
;(<i>N</i>-Benzoyl-<i>N</i>'-phenylthiourea-\k<i>S</i>)chlorido(\h^4^-1,5-
cyclooctadiene)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           SHELXL-97
_cell_angle_alpha                96.891(2)
_cell_angle_beta                 91.588(2)
_cell_angle_gamma                90.616(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6703(2)
_cell_length_b                   10.1665(4)
_cell_length_c                   14.9616(5)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.06
_cell_volume                     1006.78(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18721
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.7134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4476
_reflns_number_total             4980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2369.cif
_cod_data_source_block           I
_cod_database_code               2227110
_cod_database_fobs_code          2227110