A one-step synthesis of an iridium(II) dinuclear complex. Preparation, structures and properties of bis(μ-acetato)dicarbonyldichlorodiiridium(II) complexes †
Kanematsu, Naohiro; Ebihara, Masahiro; Kawamura, Takashi; Journal of the Chemical Society, Dalton Transactions  (1999) 4413–; doi:10.1039/a907776f

data_7027818
_publ_section_title
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 A one-step synthesis of an iridium(II) dinuclear complex. Preparation,
 structures and properties of
 bis(\m-acetato)dicarbonyldichlorodiiridium(II) complexes&#x200A;&#x2020;
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_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4413
_journal_paper_doi               10.1039/a907776f
_journal_year                    1999
_chemical_formula_moiety         'C16 H16 Cl2 Ir2 N2 O6 '
_chemical_formula_sum            'C16 H16 Cl2 Ir2 N2 O6'
_chemical_formula_weight         787.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Sun Sep  5 17:38:26 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 106.461(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3167(5)
_cell_length_b                   8.3925(5)
_cell_length_c                   16.0097(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.6
_cell_volume                     2102.48(15)
_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    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03830
_diffrn_orient_matrix_UB_12      0.07374
_diffrn_orient_matrix_UB_13      0.02076
_diffrn_orient_matrix_UB_21      -0.02948
_diffrn_orient_matrix_UB_22      0.03020
_diffrn_orient_matrix_UB_23      -0.06162
_diffrn_orient_matrix_UB_31      -0.04184
_diffrn_orient_matrix_UB_32      -0.08862
_diffrn_orient_matrix_UB_33      -0.00372
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3810
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.969
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1448.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.776
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                2082
_reflns_number_total             2413
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            907776fsup1.cif
_cod_data_source_block           '[Ir2(O2CMe)2Cl2(CO)2(py)2]_4'
_cod_depositor_comments
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The following automatic conversions were performed:
'_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'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
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_cod_original_cell_volume        2102.5(1)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_database_code               7027818