The Unusual Paramagnetic Mixed-Metal Carbonyl Chalcogenide Clusters: [E2Cr2Fe(CO)10]2- (E = Te, Se)
Minghuey Shieh; Ren-Ling Chung; Chun-Hsien Yu; Miao-Hsing Hsu; Chia-Hua Ho; Shie-Ming Peng; Yi-Hung Liu; Inorganic Chemistry 42 (2003) 5477–5479; doi:10.1021/ic034081m

data_4314142
_publ_section_title
;
 The Unusual Paramagnetic Mixed-Metal Carbonyl Chalcogenide Clusters:
 [E2Cr2Fe(CO)10]2- (E = Te, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5477
_journal_page_last               5479
_journal_paper_doi               10.1021/ic034081m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C10 Cr2 Fe O10 Se2 . 2 C36 H30 N P2 '
_chemical_formula_sum            'C82 H60 Cr2 Fe N2 O10 P4 Se2'
_chemical_formula_weight         1675.02
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.378(1)
_cell_angle_beta                 75.463(1)
_cell_angle_gamma                69.978(1)
_cell_formula_units_Z            2
_cell_length_a                   12.734(4)
_cell_length_b                   16.417(5)
_cell_length_c                   20.568(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      9.69
_cell_volume                     3779.7(18)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13690
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.58
_exptl_absorpt_correction_T_max  0.7034
_exptl_absorpt_correction_T_min  0.6009
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_exptl_crystal_F_000             1696
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_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       39(214)
_refine_ls_extinction_method     Larson
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_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          7773
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_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic034081msi20030707_042734_2.cif
_cod_data_source_block           ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 103 times.

'_symmetry_cell_setting' value 'Triclinic'
changed to 'triclinic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3780(2)
_cod_original_formula_sum        'C82 H60 Cr2 Fe N2 O10 P4 Se2 '
_cod_database_code               4314142