μ-Oxo-bis[<i>N</i>,<i>N</i>'-ethylenebis(2-thioacetophenonidenimine)iron(III)]
Karsten, Peter; Strähle, Joachim; Acta Crystallographica Section C 55 (1999) 488–489; doi:10.1107/S0108270198014826

data_2008372
_publ_section_title
\m-Oxo-bis[<i>N</i>,<i>N</i>'-ethylenebis(2-thioacetophenonidenimine)iron(III)]
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              488
_journal_page_last               489
_journal_paper_doi               10.1107/S0108270198014826
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe2 O (C18 H18 N2 S2)2]'
_chemical_formula_moiety         '[Fe(EBTA)]2O'
_chemical_formula_sum            'C36 H36 Fe2 N4 O S4'
_chemical_formula_weight         780.63
_chemical_name_systematic
;
 \m-Oxo-bis-[N,N'-ehtylene-bis(2-thioacetophenonidenimine)iron(III)]
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.856(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.663(4)
_cell_length_b                   25.704(5)
_cell_length_c                   12.070(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      18.5
_cell_volume                     3513.1(18)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'CAD4 ENRAF NONIUS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8821
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         5.04
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.124
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.931
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_restrained_S_obs      0.854
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1131P)^2^+13.2629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1940
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                4395
_reflns_number_total             5950
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            jz1316.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3513.2(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008372