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_7011507
_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            'C28 H42 Cl F6 Ir2 N2 P S3'
_chemical_formula_weight         1067.69
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             'Tue May 28 11:35:43 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 89
_cell_angle_gamma                89
_cell_formula_units_Z            8
_cell_length_a                   20.655(4)
_cell_length_b                   11.025(5)
_cell_length_c                   31.223(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      17.7
_cell_volume                     7108(4)
_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
_diffrn_orient_matrix_UB_11      0.00883
_diffrn_orient_matrix_UB_12      -0.00525
_diffrn_orient_matrix_UB_13      -0.03144
_diffrn_orient_matrix_UB_21      -0.04700
_diffrn_orient_matrix_UB_22      -0.01529
_diffrn_orient_matrix_UB_23      -0.00546
_diffrn_orient_matrix_UB_31      -0.00753
_diffrn_orient_matrix_UB_32      0.08925
_diffrn_orient_matrix_UB_33      -0.00278
_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  0.197
_diffrn_reflns_av_sigmaI/netI    0.126
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10553
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -12.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.849
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            lemonyel
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4096.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.76
_refine_diff_density_min         -1.94
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     810
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.9290
_refine_ls_shift/su_mean         0.0560
_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          0.0519
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                5440
_reflns_number_total             10539
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b200689h.txt
_cod_data_source_block           '[(Cp*Ir)2(SCH2CH2CN)2(SCH2CH2Cl)][PF6]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        7110(2)
_cod_original_sg_symbol_H-M      'P n a 21     '
_cod_original_formula_sum        'C28 H42 Cl F6 Ir2 N2 P S3 '
_cod_database_code               7011507