The Addition of Gold and Tin to Bismuth-Triiridium Carbonyl Complexes.
Adams, Richard D.; Elpitiya, Gaya; Inorganic chemistry 54 (2015) 8042–8048; doi:10.1021/acs.inorgchem.5b01261

data_4346292
_publ_section_title
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 The Addition of Gold and Tin to Bismuth-Triiridium Carbonyl Complexes.
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_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8042
_journal_page_last               8048
_journal_paper_doi               10.1021/acs.inorgchem.5b01261
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C61 H54 Au Bi Ir3 N2 O8 Sn2'
_chemical_formula_weight         2162.99
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 111.5200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3349(7)
_cell_length_b                   13.0557(3)
_cell_length_c                   21.6626(6)
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.18
_cell_volume                     6928.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         0.83
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    11.133
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+3.0721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                8264
_reflns_number_total             12240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01261_si_002.cif
_cod_data_source_block           14
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4346292