Preparation and characterization of rhodium(iii), iridium(iii) and ruthenium(ii) bearing 1,3- or 1,4-dithianesElectronic supplementary information (ESI) available: Crystal data and ORTEP figures for 2b, 2ab and 3c and further experimental details. See http://www.rsc.org/suppdata/dt/b3/b306496d/
Yamamoto, Yasuhiro; Sakamoto, Shinobu; Ohki, Yuka; Usuzawa, Akihiro; Fujita, Masanori; Mochida, Tomoyuki; Dalton Transactions  (2003) 3534–; doi:10.1039/b306496d

data_7013335
_publ_section_title
;
 Preparation and characterization of rhodium(iii), iridium(iii) and
 ruthenium(ii) bearing 1,3- or 1,4-dithianesElectronic supplementary
 information (ESI) available: Crystal data and ORTEP figures for 2b,
 2ab and 3c and further experimental details. See
 http://www.rsc.org/suppdata/dt/b3/b306496d/
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3534
_journal_paper_doi               10.1039/b306496d
_journal_year                    2003
_chemical_formula_sum            'C25 H40 Cl6 Ir2 S2'
_chemical_formula_weight         1001.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Jul  8 00:28:13 2003'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                93.51(1)
_cell_angle_beta                 103.30(1)
_cell_angle_gamma                97.10(1)
_cell_formula_units_Z            2
_cell_length_a                   9.597(2)
_cell_length_b                   20.341(3)
_cell_length_c                   8.471(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1590.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05542
_diffrn_orient_matrix_UB_12      0.04111
_diffrn_orient_matrix_UB_13      0.06738
_diffrn_orient_matrix_UB_21      -0.07424
_diffrn_orient_matrix_UB_22      0.02674
_diffrn_orient_matrix_UB_23      -0.05595
_diffrn_orient_matrix_UB_31      -0.05582
_diffrn_orient_matrix_UB_32      -0.00840
_diffrn_orient_matrix_UB_33      0.08469
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5962
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1.96
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.034
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             956.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.80
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00563|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                4335
_reflns_number_total             5599
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b306496d.txt
_cod_data_source_block           afc5s.xtl_master_file_b
_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_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        1590.1(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C25 H40 Cl6 Ir2 S2 '
_cod_database_code               7013335