Bis(tetraethylammonium) tetra-μ-carbonyl-icosacarbonylhexairondithallate(2 <i>Fe</i>—<i>Fe</i>)(8 <i>Fe</i>—<i>Tl</i>)(2‒)
Guzman-Jimenez, Ilse Y.; Whitmire, Kenton H.; Acta Crystallographica Section C 54 (1998) IUC9800053–; doi:10.1107/S0108270198099326

data_2007757
_publ_section_title
;
 Bis(tetraethylammonium)
 tetra-\m-carbonyl-icosacarbonylhexairondithallate(2
 <i>Fe</i>---<i>Fe</i>)(8 <i>Fe</i>---<i>Tl</i>)(2--)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800053
_journal_paper_doi               10.1107/S0108270198099326
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '2(C8 H20 N )[Fe6 Tl2 (CO)24 ]'
_chemical_formula_structural     '[Et4N]2[Tl2Fe6(CO)24]'
_chemical_formula_sum            'C40 H40 Fe6 N2 O24 Tl2'
_chemical_formula_weight         1676.58
_chemical_name_systematic
; Ethanaminium, N,N,N-triethyl-,
tetra-.mu.-carbonyleicosacarbonyldithalla-
hexaferrate (2-) (2Fe-Fe) (8Fe-Tl) (2:1)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.186(3)
_cell_length_b                   18.936(4)
_cell_length_c                   17.406(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      7.985
_cell_measurement_theta_min      3.630
_cell_volume                     5665(2)
_computing_cell_refinement
'MSC/AFC Software (Molecular Structure Corporation, 1995)'
_computing_data_collection
'MSC/AFC Software (Molecular Structure Corporation, 1995)'
_computing_data_reduction
'MSC/AFC Software (Molecular Structure Corporation, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2047
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.234
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details
' (MSC/AFC, Molecular Structure Corporation, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.089
_refine_diff_density_min         -2.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+16.7215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1690
_refine_ls_wR_factor_obs         0.1163
_reflns_number_observed          1043
_reflns_number_total             2047
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+16.7215P] 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^)+(0.0689P)^2^+16.7215P] 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        5665.(2)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2007757