Chalcogenolato-bridged dinuclear half sandwich complexes of ruthenium and iridium
Joseph, Benson; Saha, Koushik; Prakash, Rini; Nandi, Chandan; Roisnel, Thierry; Ghosh, Sundargopal; Inorganica Chimica Acta 483 (2018) 106–110; doi:10.1016/j.ica.2018.08.005

data_1563899
_publ_section_title
;
 Chalcogenolato-bridged dinuclear half sandwich complexes of ruthenium and
 iridium
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              106
_journal_page_last               110
_journal_paper_doi               10.1016/j.ica.2018.08.005
_journal_volume                  483
_journal_year                    2018
_chemical_formula_sum            'C32 H40 Ir2 Te2'
_chemical_formula_weight         1064.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                94.407(3)
_cell_angle_beta                 90.634(3)
_cell_angle_gamma                99.151(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2827(11)
_cell_length_b                   14.7702(14)
_cell_length_c                   19.3824(19)
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.62
_cell_volume                     3178.6(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    10.182
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.570
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         14556
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0379
_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^)+37.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12689
_reflns_number_total             14556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compoun_5.CIF
_cod_data_source_block           sggf4
_cod_database_code               1563899
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.330
_shelx_res_checksum              31239
_shelx_hkl_checksum              59040