Singlet Diradical Complexes of Ruthenium and Osmium: Geometrical and Electronic Structures and their Unexpected Changes on Oxidation
Subhas Samanta; Priti Singh; Jan Fiedler; Stanislav Záliš; Wolfgang Kaim; Sreebrata Goswami; Inorganic Chemistry 47 (2008) 1625–1633; doi:10.1021/ic702301a

data_4304731
_publ_section_title
;
Singlet Diradical Complexes of Ruthenium and Osmium: Geometrical and
Electronic Structures and their Unexpected Changes on Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1625
_journal_page_last               1633
_journal_paper_doi               10.1021/ic702301a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H26 N8 Os, I3'
_chemical_formula_sum            'C34 H26 I3 N8 Os'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                107.607(11)
_cell_formula_units_Z            2
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_cell_length_b                   13.191(2)
_cell_length_c                   13.6083(15)
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-III
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702301a-file005.cif
_cod_data_source_block           gkl033
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1738.1(4)
_cod_database_code               4304731