Terminal Ligand Assignments Based on Trends in Metal-Ligand Bond Lengths of Cubane-Type [Fe4S4]2+,+ Clusters
B. M. Segal; H. R. Hoveyda; R. H. Holm; Inorganic Chemistry 37 (1998) 3440–3443; doi:10.1021/ic980092h

data_4322866
_publ_section_title
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 Terminal Ligand Assignments Based on Trends in Metal-Ligand Bond Lengths
 of Cubane-Type [Fe4S4]2+,+ Clusters
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3440
_journal_page_last               3443
_journal_paper_doi               10.1021/ic980092h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H56 Cl4 Fe4 N2 S4'
_chemical_formula_weight         866.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.735(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.201(1)
_cell_length_b                   11.4999(5)
_cell_length_c                   28.090(1)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      16.78
_cell_measurement_theta_min      0.00
_cell_volume                     7915.6(5)
_computing_cell_refinement       'SMART (SIEMENS, V4.033, 1994)'
_computing_data_collection       'ASTRO (SIEMENS, V4.033, 1994)'
_computing_data_reduction        'SAINT (SIEMENS, V4.035, 1994)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39402
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             3600
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00004(2)
_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   1.063
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_obs          0.0581
_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^)+(0.0290P)^2^+24.3829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_obs         0.1033
_reflns_number_observed          9878
_reflns_number_total             13879
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980092h_2.cif
_cod_data_source_block           bms
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+24.3829P] 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^)+(0.0290P)^2^+24.3829P] 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_original_cell_volume        7915.6(6)
_cod_database_code               4322866