N,N-Coordinated π Radical Anions of S-Methyl-1-phenyl-isothiosemicarbazide in Two Five-Coordinate Ferric Complexes [FeIII(LMe.)2X] (X = CH3S-, Cl-)
Sebastien Blanchard; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 43 (2004) 2324–2329; doi:10.1021/ic030285r

data_4310775
_publ_section_title
;
 N,N-Coordinated \p Radical Anions of
 S-Methyl-1-phenyl-isothiosemicarbazide in Two Five-Coordinate Ferric
 Complexes [FeIII(LMe.)2X] (X = CH3S-, Cl-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2324
_journal_page_last               2329
_journal_paper_doi               10.1021/ic030285r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C16 H18 Cl Fe N6 S2'
_chemical_formula_weight         449.78
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 100.12(1)
_cell_angle_gamma                98.56(1)
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_cell_length_b                   9.8292(6)
_cell_length_c                   12.0455(6)
_cell_measurement_temperature    100(2)
_cell_volume                     965.13(13)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '740 images at 1.0 deg. in \w and 90 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   'Gaussian, face-indexed'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.668
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6088
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5220
_reflns_number_total             6088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030285r_2.cif
_cod_data_source_block           2(ST4422)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.8204P] 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^)+(0.0297P)^2^+1.8204P] 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        965.13(10)
_cod_database_code               4310775