#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311824
loop_
_publ_author_name
'Donatella Armentano'
'Giovanni De Munno'
'Teresa F. Mastropietro'
'Davide M. Proserpio'
'Miguel Julve'
'Francesc Lloret'
_publ_contact_author
;
     Prof. G. De Munno
 Dipartimento di Chimica
     Università 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
_cell_length_a                   14.963(5)
_cell_length_b                   23.345(8)
_cell_length_c                   9.317(3)
_cell_measurement_reflns_used    717
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5379
_diffrn_reflns_theta_full        24.06
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        4
_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
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.510
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1284
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_obs          0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1917
_refine_ls_wR_factor_obs         0.1750
_reflns_number_observed          757
_reflns_number_total             1284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049345zsi20040629_125708_2.cif
_cod_data_source_block           3
_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
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        64
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.17748(12) 0.19458(7) 0.3041(3) 0.0509(6) Uani 1 1 d . . .
Cl Cl 0.0688(3) 0.25380(18) 0.3953(7) 0.0960(18) Uani 1 1 d . . .
O1 O 0.0877(6) 0.1231(4) 0.3577(10) 0.060(3) Uani 1 1 d . . .
O2 O 0.0200(6) 0.1211(4) 0.0036(11) 0.054(3) Uani 1 1 d . . .
O3 O -0.0183(6) 0.0699(4) 0.2456(10) 0.052(3) Uani 1 1 d . . .
O4 O 0.1217(6) 0.1750(4) 0.1139(12) 0.069(3) Uani 1 1 d . . .
O5 O 0.2500 0.2500 0.2319(14) 0.049(3) Uiso 1 2 d S . .
C1 C 0.0629(8) 0.1386(5) 0.1054(15) 0.041(4) Uani 1 1 d . . .
C2 C 0.0443(9) 0.1093(6) 0.2472(19) 0.058(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe 0.0430(10) 0.0199(7) 0.0898(14) 0.0034(11) -0.0072(12) -0.0013(9)
Cl 0.056(3) 0.043(2) 0.189(5) -0.012(3) 0.010(3) 0.0072(19)
O1 0.062(7) 0.040(6) 0.080(8) 0.014(5) -0.015(6) 0.004(5)
O2 0.058(6) 0.021(5) 0.085(8) -0.002(5) -0.016(6) -0.007(4)
O3 0.052(6) 0.031(5) 0.072(7) 0.004(5) 0.007(5) -0.008(4)
O4 0.051(6) 0.037(5) 0.119(10) 0.011(6) -0.018(6) -0.019(5)
C1 0.042(8) 0.024(6) 0.056(11) 0.011(6) -0.003(7) -0.005(6)
C2 0.050(9) 0.024(7) 0.100(15) -0.007(8) -0.041(10) 0.016(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Fe O3 102.1(4) . 3 ?
O5 Fe O4 94.8(5) . . ?
O3 Fe O4 157.1(3) 3 . ?
O5 Fe O2 92.5(3) . 3 ?
O3 Fe O2 79.0(4) 3 3 ?
O4 Fe O2 84.9(4) . 3 ?
O5 Fe O1 171.4(5) . . ?
O3 Fe O1 85.2(4) 3 . ?
O4 Fe O1 77.0(4) . . ?
O2 Fe O1 84.3(3) 3 . ?
O5 Fe Cl 97.54(19) . . ?
O3 Fe Cl 93.4(3) 3 . ?
O4 Fe Cl 99.7(3) . . ?
O2 Fe Cl 168.5(3) 3 . ?
O1 Fe Cl 86.6(3) . . ?
C2 O1 Fe 109.0(9) . . ?
C1 O2 Fe 114.5(8) . 11_454 ?
C2 O3 Fe 114.9(10) . 11_454 ?
C1 O4 Fe 120.8(10) . . ?
Fe O5 Fe 136.6(8) . 14 ?
O2 C1 O4 131.4(13) . . ?
O2 C1 C2 115.6(10) . . ?
O4 C1 C2 112.9(12) . . ?
O1 C2 O3 123.9(16) . . ?
O1 C2 C1 120.1(12) . . ?
O3 C2 C1 116.0(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe O5 1.817(5) . ?
Fe O3 1.989(10) 3 ?
Fe O4 2.011(11) . ?
Fe O2 2.119(9) 3 ?
Fe O1 2.198(10) . ?
Fe Cl 2.298(5) . ?
O1 C2 1.260(16) . ?
O2 C1 1.215(15) . ?
O2 Fe 2.119(9) 11_454 ?
O3 C2 1.311(16) . ?
O3 Fe 1.989(10) 11_454 ?
O4 C1 1.227(15) . ?
O5 Fe 1.817(5) 14 ?
C1 C2 1.514(18) . ?
