Nucleophilic addition and substitution reactions on the sulfur atoms bound to two Ir atoms. Conversion of a hydrosulfido complex [(??5-C5Me5)2Ir2(??-SH)3]Cl into a series of diiridium complexes with bridging thiolato ligands
Takagi, Fusao; Seino, Hidetake; Hidai, Masanobu; Mizobe, Yasushi; Journal of the Chemical Society, Dalton Transactions  (2002) 3603–; doi:10.1039/b200689h

data_7011506
_publ_section_title
;
 Nucleophilic addition and substitution reactions on the sulfur atoms
 bound to two Ir atoms. Conversion of a hydrosulfido complex
 [(??5-C5Me5)2Ir2(??-SH)3]Cl into a series of diiridium complexes with
 bridging thiolato ligands
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3603
_journal_paper_doi               10.1039/b200689h
_journal_year                    2002
_chemical_formula_sum            'C48 H63 Cl Ir2 N2 O6 S6'
_chemical_formula_weight         1376.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Feb 24 15:10:08 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.943(2)
_cell_length_b                   22.055(2)
_cell_length_c                   20.508(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.2
_cell_volume                     5401.9(12)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01651
_diffrn_orient_matrix_UB_12      0.04444
_diffrn_orient_matrix_UB_13      -0.00077
_diffrn_orient_matrix_UB_21      -0.07155
_diffrn_orient_matrix_UB_22      0.00815
_diffrn_orient_matrix_UB_23      0.02376
_diffrn_orient_matrix_UB_31      0.04024
_diffrn_orient_matrix_UB_32      -0.00375
_diffrn_orient_matrix_UB_33      0.04257
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12996
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.263
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'lemon yellow'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.34
_refine_ls_extinction_coef       0.00047(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                7996
_reflns_number_total             12409
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b200689h.txt
_cod_data_source_block           '[(Cp*Ir)2(SCH2CH2SO2Ph)3]Cl.2MeCN_(4b.2MeCN)'
_cod_depositor_comments
;
The following automatic conversions were performed:
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file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
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'_atom_type_scat_imag'
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        5401(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C48 H63 Cl Ir2 N2 O6 S6 '
_cod_database_code               7011506