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_4314141
_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_sum            'C82 H60 Cr2 Fe N2 O10 P4 Te2'
_chemical_formula_weight         1772.25
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                71.1090(10)
_cell_angle_beta                 75.3300(10)
_cell_angle_gamma                70.5050(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7126(2)
_cell_length_b                   16.38920(10)
_cell_length_c                   20.7383(4)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    295(2)
_cell_volume                     3802.30(10)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25295
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   'used SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.897
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.996
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         11545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_obs          0.0821
_refine_ls_shift/esd_max         -0.066
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2541
_refine_ls_wR_factor_obs         0.2063
_reflns_number_observed          6549
_reflns_number_total             13255
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034081msi20030707_042734_1.cif
_cod_data_source_block           '[PPN]2[1]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 

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^)+(0.1290P)^2^+0.0000P] 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^)+(0.1290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4314141