data_7000005
_journal_name_full               'Dalton Trans.'
_journal_year                    2005
_publ_section_title
;
Thione complexes of Rh(I): a first comparison with the bonding and catalytic
activity of related carbene and imine compounds.
;
loop_
_publ_author_name
'A.Neveling'
'H.G.Raubenheimer'
'S.Cronje'
'G.R.Julius'
'C.Esterhuysen'
_chemical_formula_moiety         'C15 H24 Cl N2 Rh S'
_chemical_formula_sum            'C15 H24 Cl N2 Rh S'
_chemical_formula_weight         402.78
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   14.389(3)
_cell_length_b                   7.702(2)
_cell_length_c                   14.993(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.79(3)
_cell_angle_gamma                90.00
_cell_volume                     1632.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3740
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.5
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_reflns_number            11509
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3740
_reflns_number_gt                3032
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.3083P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3740
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.295901(11) 0.83556(2) 0.797247(11) 0.02047(6) Uani 1 1 d . . .
Cl1 Cl 0.18845(4) 0.75334(7) 0.66341(4) 0.03009(14) Uani 1 1 d . . .
S1 S 0.22325(4) 1.10870(7) 0.80426(4) 0.03145(15) Uani 1 1 d . . .
N11 N 0.15619(12) 1.2197(2) 0.63009(12) 0.0242(4) Uani 1 1 d . . .
N12 N 0.04839(12) 1.1006(2) 0.69172(11) 0.0200(4) Uani 1 1 d . . .
C1 C 0.41697(15) 0.9233(3) 0.89009(15) 0.0280(5) Uani 1 1 d . . .
C2 C 0.50679(15) 0.8271(3) 0.88136(15) 0.0306(5) Uani 1 1 d . . .
H2A H 0.5255 0.7504 0.9347 0.037 Uiso 1 1 calc R . .
H2B H 0.5584 0.9121 0.8811 0.037 Uiso 1 1 calc R . .
C3 C 0.49436(16) 0.7179(3) 0.79461(16) 0.0342(6) Uani 1 1 d . . .
H3A H 0.5117 0.7889 0.7451 0.041 Uiso 1 1 calc R . .
H3B H 0.5380 0.6175 0.8049 0.041 Uiso 1 1 calc R . .
C4 C 0.39445(16) 0.6526(3) 0.76555(16) 0.0270(5) Uani 1 1 d . . .
C5 C 0.34032(16) 0.5729(3) 0.82164(15) 0.0286(5) Uani 1 1 d . . .
C6 C 0.37731(17) 0.5334(3) 0.92096(16) 0.0375(6) Uani 1 1 d . . .
H6A H 0.4464 0.5128 0.9301 0.045 Uiso 1 1 calc R . .
H6B H 0.3472 0.4257 0.9377 0.045 Uiso 1 1 calc R . .
C7 C 0.35786(17) 0.6807(3) 0.98353(16) 0.0383(6) Uani 1 1 d . . .
H7A H 0.2981 0.6561 1.0048 0.046 Uiso 1 1 calc R . .
H7B H 0.4094 0.6842 1.0374 0.046 Uiso 1 1 calc R . .
C8 C 0.35035(17) 0.8563(3) 0.93773(15) 0.0309(6) Uani 1 1 d . . .
C11 C 0.14122(15) 1.1395(2) 0.70580(15) 0.0230(5) Uani 1 1 d . . .
C12 C 0.07189(15) 1.2325(3) 0.56776(14) 0.0241(5) Uani 1 1 d . . .
C13 C 0.00402(15) 1.1583(3) 0.60657(14) 0.0219(5) Uani 1 1 d . . .
C14 C 0.24807(16) 1.2780(3) 0.61396(17) 0.0386(6) Uani 1 1 d . . .
H14A H 0.2967 1.2527 0.6675 0.058 Uiso 1 1 calc R . .
H14B H 0.2460 1.4033 0.6025 0.058 Uiso 1 1 calc R . .
H14C H 0.2633 1.2171 0.5611 0.058 Uiso 1 1 calc R . .
C15 C 0.06654(18) 1.3195(3) 0.47863(16) 0.0370(6) Uani 1 1 d . . .
H15A H 0.0025 1.3073 0.4429 0.055 Uiso 1 1 calc R . .
H15B H 0.1120 1.2658 0.4459 0.055 Uiso 1 1 calc R . .
H15C H 0.0816 1.4430 0.4882 0.055 Uiso 1 1 calc R . .
C16 C -0.10000(15) 1.1422(3) 0.57511(15) 0.0306(5) Uani 1 1 d . . .
H16A H -0.1328 1.2154 0.6128 0.046 Uiso 1 1 calc R . .
H16B H -0.1190 1.0209 0.5801 0.046 Uiso 1 1 calc R . .
H16C H -0.1168 1.1797 0.5117 0.046 Uiso 1 1 calc R . .
C17 C 0.00194(16) 1.0029(3) 0.75383(15) 0.0300(5) Uani 1 1 d . . .
H17A H 0.0483 0.9722 0.8081 0.045 Uiso 1 1 calc R . .
H17B H -0.0256 0.8967 0.7239 0.045 Uiso 1 1 calc R . .
H17C H -0.0482 1.0738 0.7714 0.045 Uiso 1 1 calc R . .
H1 H 0.4190(15) 1.043(3) 0.8812(14) 0.036 Uiso 1 1 d . . .
H4 H 0.3762(16) 0.638(3) 0.7014(16) 0.036 Uiso 1 1 d . . .
H5 H 0.2907(15) 0.504(3) 0.7943(14) 0.036 Uiso 1 1 d . . .
H8 H 0.3142(16) 0.935(3) 0.9632(15) 0.036 Uiso 1 1 d . . .