Syntheses of diiridium complexes with two bridging tetrachalcogenide ligands [{Ir(η5-C5Me5)}2(μ-E4)2] (E = Se or S) and their reactions with alkynes forming mono- or di-nuclear dichalcogenolene complexes
Nagao, Shoken; Seino, Hidetake; Okada, Tomohiko; Mizobe, Yasushi; Hidai, Masanobu; Journal of the Chemical Society, Dalton Transactions  (2000) 3546–; doi:10.1039/b004404k

data_7009931
_publ_section_title
;
 Syntheses of diiridium complexes with two bridging tetrachalcogenide
 ligands [{Ir(\h5-C5Me5)}2(\m-E4)2] (E&#x2005;=&#x2005;Se or S) and
 their reactions with alkynes forming mono- or di-nuclear
 dichalcogenolene complexes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3546
_journal_paper_doi               10.1039/b004404k
_journal_year                    2000
_chemical_formula_sum            'C16 H21 Ir O4 S2'
_chemical_formula_weight         533.68
_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             'Sat Jan 16 16:24:23 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                115.234(7)
_cell_angle_beta                 92.887(9)
_cell_angle_gamma                91.30(1)
_cell_formula_units_Z            8
_cell_length_a                   16.064(2)
_cell_length_b                   16.083(2)
_cell_length_c                   16.387(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      17.9
_cell_volume                     3820.3(7)
_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      -0.05740
_diffrn_orient_matrix_UB_12      0.00195
_diffrn_orient_matrix_UB_13      -0.02555
_diffrn_orient_matrix_UB_21      0.01105
_diffrn_orient_matrix_UB_22      0.06618
_diffrn_orient_matrix_UB_23      0.01353
_diffrn_orient_matrix_UB_31      0.02185
_diffrn_orient_matrix_UB_32      -0.01875
_diffrn_orient_matrix_UB_33      -0.06112
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.084
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18158
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        2.06
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.242
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.29
_refine_diff_density_min         -2.99
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.995
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     830
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          1.0810
_refine_ls_shift/su_mean         0.0400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                8972
_reflns_number_total             17526
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b004404k.txt
_cod_data_source_block           '[Cp*Ir{S2C2(COOMe)2}]_(11)'
_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        3820.2(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C16 H21 Ir O4 S2 '
_cod_database_code               7009931