Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl Sulfide(2-))
Dieter Sellmann; Jürgen Utz; Frank W. Heinemann; Inorganic Chemistry 38 (1999) 459–466; doi:10.1021/ic980383q

data_4321754
_publ_contact_author
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        Prof. Dr. D. Sellmann 
        Institut f\"ur Anorganische Chemie II 
        Universit\"at Erlangen-N\"urnberg 
        Egerlandstr. 1 
        D-91058 Erlangen 
        Bundesrepublik Deutschland 
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_publ_contact_author_email       SELLMANN@ANORGANIK.CHEMIE.UNI-ERLANGEN.DE
_publ_contact_author_fax         '049 9131 85-7367'
_publ_contact_author_phone       '049 9131 85-7360'
_publ_section_title
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 Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe
 and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate
 Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl
 Sulfide(2-))
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1021/ic980383q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H18 Fe N2 O S3'
_chemical_formula_weight         418.36
_chemical_name_systematic
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   11.406(15)
_cell_length_c                   19.871(18)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      13.0
_cell_volume                     1836(3)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PLUS 4.21/V'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_standards_decay_%        99.8
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.169
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_exptl_crystal_description       columns
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_refine_ls_R_factor_obs          0.0415
_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^)+(0.0639P)^2^+1.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1424
_refine_ls_wR_factor_obs         0.1099
_reflns_number_observed          2741
_reflns_number_total             4030
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980383q_3.cif
_cod_data_source_block           ju32
_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^)+(0.0639P)^2^+1.0635P] 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^)+(0.0639P)^2^+1.0635P] 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        1835.9(34)
_cod_database_code               4321754