{[Ir3(cod)3(μ3-S)2](μ3-S)SnCl}2 - a ternary Ir-Sn-S cluster with the iridium atoms in three different chemical environments.
Leusmann, Eliza; Geringer, Eugenie; Weinert, Bastian; Dehnen, Stefanie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15298–15302; doi:10.1039/c6dt02910h

data_7040647
_publ_section_title
;
 {[Ir3(cod)3(\m3-S)2](\m3-S)SnCl}2 - a ternary Ir-Sn-S cluster with the
 iridium atoms in three different chemical environments.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15298
_journal_page_last               15302
_journal_paper_doi               10.1039/c6dt02910h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H72 Cl2 Ir6 S6 Sn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H76 Cl6 Ir6 S6 Sn2'
_chemical_formula_weight         2472.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.21(2)
_cell_angle_beta                 89.91(3)
_cell_angle_gamma                90.32(3)
_cell_formula_units_Z            1
_cell_length_a                   10.130(4)
_cell_length_b                   10.979(4)
_cell_length_c                   13.757(4)
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      1.96
_cell_volume                     1453.4(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.3119
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.829
_diffrn_reflns_theta_min         2.010
_exptl_absorpt_coefficient_mu    15.049
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_correction_T_min  0.4278
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_description       'diamond plate'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1928
_reflns_number_total             6134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02910h2.cif
_cod_data_source_block           eldx010
_cod_depositor_comments
;Adding full bibliography for 7040646--7040647.cif.

 Adding full bibliography for 7040646--7040647.cif.
;
_cod_original_cell_volume        1453.3(9)
_cod_database_code               7040647
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Ir1-C1
 2.177 with sigma of 0.02
 C8-C1
 1.35 with sigma of 0.02
 C1-C2
 1.45 with sigma of 0.02
 C16-C15
 1.45 with sigma of 0.02
 C16-C9
 1.35 with sigma of 0.02
 Ir2-C16
 2.177 with sigma of 0.02
 C21-Ir3
 2.177 with sigma of 0.02
 C20-C21
 1.35 with sigma of 0.02
 C21-C22
 1.45 with sigma of 0.02
 C15-C16
 1.45 with sigma of 0.02
 C16-C9
 1.35 with sigma of 0.02
 C16-Ir2
 2.177 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22 \\sim C23: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim C14: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C20 \\sim C19: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C23 \\sim C24: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C8) = Uanis(C1)
Uanis(C8) = Uanis(C1)
Uanis(C9) = Uanis(C16)
Uanis(C21) = Uanis(C20)
Uanis(C12) = Uanis(C13)
Uanis(C24) = Uanis(C17)
Uanis(C25) = Uanis(C19)
Uanis(C2) = Uanis(C3)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C17(H17), C4(H4), C13(H13), C24(H24), C5(H5), C12(H12), C16(H16),
 C9(H9), C20(H20), C21(H21), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C23(H23A,H23B), C19(H19A,H19B), C25(H25A,H25B),
 C10(H10A,H10B), C22(H22A,H22B), C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B),
 C3(H3A,H3B), C14(H14A,H14B), C18(H18A,H18B)
;
_shelx_res_checksum              27805
_olex2_submission_special_instructions 'No special instructions were received'