Synthesis and Characterization of Neutral Hexanuclear Iron Sulfur Clusters Containing Stair-like [Fe6(μ3-S)4(μ2-SR)4] and Nest-like [Fe6(μ3-S)2(μ2-S)2(μ4-S)(μ2-SR)4] Core Structures
Frank Osterloh; Wolfgang Saak; Siegfried Pohl; Monika Kroeckel; Christian Meier; Alfred X. Trautwein; Inorganic Chemistry 37 (1998) 3581–3587; doi:10.1021/ic980039t

data_4322895
_publ_section_title
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 Synthesis and Characterization of Neutral Hexanuclear Iron Sulfur
 Clusters Containing Stair-like [Fe6(\m3-S)4(\m2-SR)4] and Nest-like
 [Fe6(\m3-S)2(\m2-S)2(\m4-S)(\m2-SR)4] Core Structures
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3581
_journal_page_last               3587
_journal_paper_doi               10.1021/ic980039t
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural     '[(FeL)2Fe4S5]'
_chemical_formula_sum            'C28 H60 Fe6 N6 O2 S9'
_chemical_formula_weight         1136.46
_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                101.810(10)
_cell_angle_beta                 91.940(10)
_cell_angle_gamma                97.010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4090(10)
_cell_length_b                   10.8600(10)
_cell_length_c                   23.815(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2359.8(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7118
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.226
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+4.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1384
_refine_ls_wR_factor_obs         0.1122
_reflns_number_observed          4009
_reflns_number_total             6555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980039t_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'triclin' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+4.7985P] 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^)+(0.0538P)^2^+4.7985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322895