Chlorido(<i>{η</i>}^4^-cycloocta-1,5-diene)(<i>N</i>,<i>N</i>'-diethylthiourea-κ<i>S</i>)rhodium(I)
Brancatelli, Giovanna; Drommi, Dario; Bruno, Giuseppe; Faraone, Felice; Acta Crystallographica Section E 66 (2010) m1368–; doi:10.1107/S1600536810039644

data_2227838
_publ_section_title
;
 Chlorido(<i>{\h</i>}^4^-cycloocta-1,5-diene)(<i>N</i>,<i>N</i>'-diethylthiourea-\k<i>S</i>)rhodium(I)
;
_journal_coeditor_code           NG5033
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1368
_journal_paper_doi               10.1107/S1600536810039644
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Rh Cl(C8 H12) (C5 H12 N2 S)]'
_chemical_formula_moiety         'C13 H24 Cl N2 Rh S'
_chemical_formula_sum            'C13 H24 Cl N2 Rh S'
_chemical_formula_weight         378.76
_chemical_name_common            (COD)(N,N'-diethylthiourea)rhodium(I)chloride
_chemical_name_systematic
;
Chlorido(\h^4^-cycloocta-1,5-diene)(<i>N</i>,<i>N</i>'-
diethylthiourea-\k<i>S</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'
_cell_angle_alpha                101.727(5)
_cell_angle_beta                 102.058(5)
_cell_angle_gamma                94.765(5)
_cell_formula_units_Z            2
_cell_length_a                   7.295(5)
_cell_length_b                   8.705(5)
_cell_length_c                   12.602(5)
_cell_measurement_reflns_used    93
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.303
_cell_measurement_theta_min      5.255
_cell_volume                     759.7(7)
_computing_cell_refinement       'Dirax/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--Nonius Kappa APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12830
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+1.6925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                2585
_reflns_number_total             2656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2227838
_cod_database_fobs_code          2227838