<i>mer</i>-Trichloridotris(tetrahydrothiophene-κ<i>S</i>)iridium(III): preparation and comparison with other <i>mer</i>-trichloridotris(tetrahydrothiophene-κ<i>S</i>)metal complexes
Brown, Loren C.; DuChane, Christine M.; Merola, Joseph S.; Acta Crystallographica Section E 72 (2016) 1305–1309; doi:10.1107/S2056989016012883

data_2241816
_publ_section_title
;
 <i>mer</i>-Trichloridotris(tetrahydrothiophene-\k<i>S</i>)iridium(III):
 preparation and comparison with other
 <i>mer</i>-trichloridotris(tetrahydrothiophene-\k<i>S</i>)metal complexes
;
_journal_coeditor_code           PK2588
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1305
_journal_page_last               1309
_journal_paper_doi               10.1107/S2056989016012883
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ir Cl3 (C4 H8 S1)3]'
_chemical_formula_moiety         'C12 H24 Cl3 Ir S3'
_chemical_formula_sum            'C12 H24 Cl3 Ir S3'
_chemical_formula_weight         563.04
_chemical_name_systematic
;
<i>mer</i>-Trichloridotris(tetrahydrothiophene-\k<i>S</i>)iridium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.202(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9160(3)
_cell_length_b                   10.2528(2)
_cell_length_c                   14.9434(4)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100.2(3)
_cell_measurement_theta_max      32.2080
_cell_measurement_theta_min      4.1340
_cell_volume                     1744.00(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
and Mercury (Macrae et al., 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.2(3)
_diffrn_detector_area_resol_mean 8.0061
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19537
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         32.238
_diffrn_reflns_theta_min         3.580
_exptl_absorpt_coefficient_mu    8.459
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku Oxford Diffraction, 2015) based on expressions
derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_description       cube
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.431
_exptl_crystal_size_min          0.324
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         5773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.8135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                5062
_reflns_number_total             5773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2588sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1744.00(7)
_cod_database_code               2241816
_shelx_hkl_checksum              38656
_shelx_res_checksum              50137
_cod_database_fobs_code 2241816