The Cation as a Tool to Get Spin-Canted Three-Dimensional Iron(III) Networks
Donatella Armentano; Giovanni De Munno; Teresa F. Mastropietro; Davide M. Proserpio; Miguel Julve; Francesc Lloret; Inorganic Chemistry 43 (2004) 5177–5179; doi:10.1021/ic049345z

data_4311824
_publ_contact_author
;
     Prof. G. De Munno
 Dipartimento di Chimica
     Universit\`a degli Studi della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
;
_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         +390984492044
_publ_contact_author_phone       +390984492088
_publ_section_title
;
 The Cation as a Tool to Get Spin-Canted Three-Dimensional Iron(III)
 Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5177
_journal_page_last               5179
_journal_paper_doi               10.1021/ic049345z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C8 H20 Cl2 Fe2 N2 O11'
_chemical_formula_weight         502.86
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   23.345(8)
_cell_length_c                   9.317(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3254.5(19)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.000
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1917
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_reflns_number_observed          757
_reflns_number_total             1284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049345zsi20040629_125708_2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        3254.5(18)
_cod_database_code               4311824
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        64