#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009103
loop_
_publ_author_name
'Doriguetto, A. C.'
'Fernandes, N. G.'
_publ_section_title
;
 Manganese-rich natural Franklinite
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1751
_journal_page_last               1753
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(Zn0.65 Mn0.35) Fe2 O4'
_chemical_formula_moiety         'Zn0.68 Mn0.36 Fe1.96 O4'
_chemical_formula_structural     'Zn0.68 Mn0.36 Fe1.96 O4'
_chemical_formula_sum            'Fe1.96 Mn0.36 O4 Zn0.68'
_chemical_formula_weight         237.7
_chemical_name_common            Franklinite
_chemical_name_systematic
;
Zinc Iron Oxide
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4551(3)
_cell_length_b                   8.4551(3)
_cell_length_c                   8.4551(3)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      23.6
_cell_volume                     604.44(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'JANA'98 (Petricek & Dusek, 1998)'
_computing_structure_solution    'XS in SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q-2\q
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1393
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         56.76
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.94
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Flack & Vincent, 1978)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spherical
_exptl_crystal_F_000             898.88
_exptl_crystal_size_rad          0.06
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.98
_refine_ls_extinction_coef       0.100(10)
_refine_ls_extinction_method
'Becker & Coppens (1974), type 1, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.30
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.026
_reflns_number_gt                235
_reflns_number_total             236
_reflns_threshold_expression     I>0
_[local]_cod_data_source_file    br1249.cif
_[local]_cod_data_source_block   frank1
_[local]_cod_cif_authors_sg_H-M  'F d -3 m'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        604.44
_cod_database_code               2009103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,1/4+x,1/4+z
3/4-x,1/4-y,1/2+z
3/4+y,-x,3/4+z
x,1/4-y,1/4-z
3/4+y,1/4+x,1/2-z
3/4-x,y,3/4-z
-y,-x,-z
z,x,y
-x,1/4+z,1/4+y
3/4-z,1/4-x,1/2+y
3/4+x,-z,3/4+y
z,1/4-x,1/4-y
3/4+x,1/4+z,1/2-y
3/4-z,x,3/4-y
-x,-z,-y
y,z,x
-z,-y,-x
1/2-z,3/4+y,1/4+x
3/4+z,3/4+y,-x
1/4+z,-y,1/4+x
y,1/4-z,1/4-x
1/4-y,3/4-z,1/2+x
1/4-y,z,1/4-x
-x,-y,-z
y,3/4-x,3/4-z
1/4+x,3/4+y,1/2-z
1/4-y,x,1/4-z
-x,3/4+y,3/4+z
1/4-y,3/4-x,1/2+z
1/4+x,-y,1/4+z
y,x,z
-z,-x,-y
x,3/4-z,3/4-y
1/4+z,3/4+x,1/2-y
1/4-x,z,1/4-y
-z,3/4+x,3/4+y
1/4-x,3/4-z,1/2+y
1/4+z,-x,1/4+y
x,z,y
-y,-z,-x
z,y,x
1/2+z,1/4-y,3/4-x
1/4-z,1/4-y,x
3/4-z,y,3/4-x
-y,3/4+z,3/4+x
3/4+y,1/4+z,1/2-x
3/4+y,-z,3/4+x
x,1/2+y,1/2+z
-y,3/4+x,3/4+z
3/4-x,3/4-y,z
3/4+y,1/2-x,1/4+z
x,3/4-y,3/4-z
3/4+y,3/4+x,-z
3/4-x,1/2+y,1/4-z
-y,1/2-x,1/2-z
z,1/2+x,1/2+y
-x,3/4+z,3/4+y
3/4-z,3/4-x,y
3/4+x,1/2-z,1/4+y
z,3/4-x,3/4-y
3/4+x,3/4+z,-y
3/4-z,1/2+x,1/4-y
-x,1/2-z,1/2-y
y,1/2+z,1/2+x
-z,1/2-y,1/2-x
1/2-z,1/4+y,3/4+x
3/4+z,1/4+y,1/2-x
1/4+z,1/2-y,3/4+x
y,3/4-z,3/4-x
1/4-y,1/4-z,x
1/4-y,1/2+z,3/4-x
-x,1/2-y,1/2-z
y,1/4-x,1/4-z
1/4+x,1/4+y,-z
1/4-y,1/2+x,3/4-z
-x,1/4+y,1/4+z
1/4-y,1/4-x,z
1/4+x,1/2-y,3/4+z
y,1/2+x,1/2+z
-z,1/2-x,1/2-y
x,1/4-z,1/4-y
1/4+z,1/4+x,-y
1/4-x,1/2+z,3/4-y
-z,1/4+x,1/4+y
1/4-x,1/4-z,y
1/4+z,1/2-x,3/4+y
x,1/2+z,1/2+y
-y,1/2-z,1/2-x
z,1/2+y,1/2+x
1/2+z,3/4-y,1/4-x
1/4-z,3/4-y,1/2+x
3/4-z,1/2+y,1/4-x
-y,1/4+z,1/4+x
3/4+y,3/4+z,-x
3/4+y,1/2-z,1/4+x
1/2+x,y,1/2+z
1/2-y,1/4+x,3/4+z
1/4-x,1/4-y,z
1/4+y,-x,1/4+z
1/2+x,1/4-y,3/4-z
1/4+y,1/4+x,-z
1/4-x,y,1/4-z
1/2-y,-x,1/2-z
1/2+z,x,1/2+y
1/2-x,1/4+z,3/4+y
1/4-z,1/4-x,y
1/4+x,-z,1/4+y
1/2+z,1/4-x,3/4-y
1/4+x,1/4+z,-y
1/4-z,x,1/4-y
1/2-x,-z,1/2-y
1/2+y,z,1/2+x
1/2-z,-y,1/2-x
-z,3/4+y,3/4+x
1/4+z,3/4+y,1/2-x
3/4+z,-y,3/4+x
1/2+y,1/4-z,3/4-x
3/4-y,3/4-z,x
3/4-y,z,3/4-x
1/2-x,-y,1/2-z
1/2+y,3/4-x,1/4-z
3/4+x,3/4+y,-z
3/4-y,x,3/4-z
1/2-x,3/4+y,1/4+z
3/4-y,3/4-x,z
3/4+x,-y,3/4+z
1/2+y,x,1/2+z
1/2-z,-x,1/2-y
1/2+x,3/4-z,1/4-y
3/4+z,3/4+x,-y
3/4-x,z,3/4-y
1/2-z,3/4+x,1/4+y
3/4-x,3/4-z,y
3/4+z,-x,3/4+y
1/2+x,z,1/2+y
1/2-y,-z,1/2-x
1/2+z,y,1/2+x
z,1/4-y,1/4-x
3/4-z,1/4-y,1/2+x
1/4-z,y,1/4-x
1/2-y,3/4+z,1/4+x
1/4+y,1/4+z,-x
1/4+y,-z,1/4+x
1/2+x,1/2+y,z
1/2-y,3/4+x,1/4+z
1/4-x,3/4-y,1/2+z
1/4+y,1/2-x,3/4+z
1/2+x,3/4-y,1/4-z
1/4+y,3/4+x,1/2-z
1/4-x,1/2+y,3/4-z
1/2-y,1/2-x,-z
1/2+z,1/2+x,y
1/2-x,3/4+z,1/4+y
1/4-z,3/4-x,1/2+y
1/4+x,1/2-z,3/4+y
1/2+z,3/4-x,1/4-y
1/4+x,3/4+z,1/2-y
1/4-z,1/2+x,3/4-y
1/2-x,1/2-z,-y
1/2+y,1/2+z,x
1/2-z,1/2-y,-x
-z,1/4+y,1/4+x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/2+y,3/4-z,1/4-x
3/4-y,1/4-z,1/2+x
3/4-y,1/2+z,1/4-x
1/2-x,1/2-y,-z
1/2+y,1/4-x,3/4-z
3/4+x,1/4+y,1/2-z
3/4-y,1/2+x,1/4-z
1/2-x,1/4+y,3/4+z
3/4-y,1/4-x,1/2+z
3/4+x,1/2-y,1/4+z
1/2+y,1/2+x,z
1/2-z,1/2-x,-y
1/2+x,1/4-z,3/4-y
3/4+z,1/4+x,1/2-y
3/4-x,1/2+z,1/4-y
1/2-z,1/4+x,3/4+y
3/4-x,1/4-z,1/2+y
3/4+z,1/2-x,1/4+y
1/2+x,1/2+z,y
1/2-y,1/2-z,-x
1/2+z,1/2+y,x
z,3/4-y,3/4-x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
1/2-y,1/4+z,3/4+x
1/4+y,3/4+z,1/2-x
1/4+y,1/2-z,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00512(4) 0.00512(4) 0.00512(4) -0.00066(2) -0.00066(2) -0.00066(2)
Mn 0.00544(4) 0.00544(4) 0.00544(4) 0 0 0
Zn 0.00544(4) 0.00544(4) 0.00544(4) 0 0 0
O 0.00547(7) 0.00547(7) 0.00547(7) -0.00029(7) -0.00029(7) -0.00029(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Fe 0.5 0.5 0.5 0.00512(2) 1
Mn 0.125 0.125 0.125 0.00544(2) 0.350(10)
Zn 0.125 0.125 0.125 0.00544(2) 0.650(10)
O 0.26103(4) 0.26103(4) 0.26103(4) 0.00547(3) 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn2+ Zn2+ 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O2- O2- 0.0106 0.0060 '(Rez et al., 1994)'
Mn2+ Mn2+ 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe3+ Fe3+ 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 4 8
4 8 4
8 4 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Zn O . 5_555 109.470(10) no
O Zn O . 24_555 109.470(10) no
O Zn O 5 24 109.470(10) no
O Zn O 5_555 24_555 109.470(10) no
O Zn O 5_555 . 109.470(10) no
O Zn O 24_555 . 109.470(10) no
O Fe O 2_655 7_555 95.400(10) no
O Fe O 2_655 21_565 84.600(10) yes
O Fe O 2_655 26_555 180.00 no
O Fe O 7_555 21_565 180.00 no
O Fe O 7_555 26_555 84.600(10) no
O Fe O 21_565 26_555 95.400(10) no
O Fe O 21_565 . 95.400(10) no
O Fe O 21_565 . 84.600(10) no
O Fe O 26_555 . 84.600(10) no
O Fe O 26_555 . 95.400(10) no
O Fe O . . 180.00 no
O Mn O . 5_555 109.470(10) no
O Mn O . 24_555 109.470(10) no
O Mn O . . 109.470(10) no
O Mn O 5_555 24_555 109.470(10) no
O Mn O 5_555 . 109.470(10) no
O Mn O 24_555 . 109.470(10) no
Fe O Fe 4_464 20_446 95.150(10) no
Fe O Fe 4_464 26_555 95.150(10) no
Fe O Fe 20_446 26_555 95.150(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn O . 1.9921(3) yes
Mn O . 1.9921(3) yes
Fe O 2_655 2.0248(3) yes
Fe O 7_555 2.0248(3) no
Fe O 21_565 2.0248(3) no
Fe O 26_555 2.0248(3) no
Fe O . 2.0248(3) no
Fe O . 2.0248(3) no
Mn O 5_555 1.9921(3) no
Mn O 24_555 1.9921(3) no
Mn O . 1.9921(3) no
Zn O . 1.9921(3) no
Zn O 5_555 1.9921(3) no
Zn O 24_555 1.9921(3) no