Electron-Rich Nitrido-Bridged Complexes. Structure and Bonding in Triosmium Dinitrido Compounds
Claire Newton; Kimberly D. Edwards; Joseph W. Ziller; Nancy M. Doherty; Inorganic Chemistry 38 (1999) 4032–4037; doi:10.1021/ic981257p

data_4322231
_publ_section_title
;
 Electron-Rich Nitrido-Bridged Complexes. Structure and Bonding in
 Triosmium Dinitrido Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4032
_journal_page_last               4037
_journal_paper_doi               10.1021/ic981257p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C70 H98 Cl12 N8 Os3'
_chemical_formula_weight         2047.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           98
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   17.4716(13)
_cell_length_b                   17.4716(13)
_cell_length_c                   26.435(4)
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_cell_measurement_temperature    158
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      3.08
_cell_volume                     8069.5(15)
_computing_cell_refinement       'Siemens XSCANS'
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_computing_data_reduction        CARESS
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      158
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
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_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 97
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Hexagon
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.906
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_refine_ls_abs_structure_Flack   -0.02(2)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+29.5729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0815
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_cod_data_source_file            ic981257p_2.cif
_cod_data_source_block           nmd4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+29.5729P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+29.5729P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8069.5(16)
_cod_database_code               4322231