#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/92/2009226.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_2009226
loop_
_publ_author_name
'Ueno, Go'
'Sato, Shoichi'
'Kino, Yoshihiro'
_publ_section_title
;
 The low-temperature tetragonal phase of NiCr₂O₄
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1963
_journal_page_last               1966
_journal_paper_doi               10.1107/S0108270199011713
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ni Cr2 O4'
_chemical_formula_sum            'Cr2 Ni O4'
_chemical_formula_weight         226.69
_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                   8.3093(4)
_cell_length_b                   8.3093(4)
_cell_length_c                   8.3093(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      14.0
_cell_volume                     573.71(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation/Rigaku, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2945
_diffrn_reflns_theta_full        49.90
_diffrn_reflns_theta_max         49.90
_diffrn_standards_decay_%        1.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.754
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   spherical
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation/Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         '2.41 e \%A^-3^ at (1/8,1/8,1/8)'
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       0.55(7)
_refine_ls_extinction_method
'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.894
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     8
_refine_ls_number_reflns         172
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0009|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                172
_reflns_number_total             174
_reflns_threshold_expression     F²>3σ(F²)
_cod_data_source_file            br1244.cif
_cod_data_source_block           300K
_cod_original_cell_volume        573.71(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2009226
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
z,x,y
z,1/4-x,1/4-y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
y,z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
1/4-y,1/4-z,x
x,z,y
x,1/4-z,1/4-y
1/4-x,z,1/4-y
1/4-x,1/4-z,y
y,x,z
y,1/4-x,1/4-z
1/4-y,x,1/4-z
1/4-y,1/4-x,z
z,y,x
z,1/4-y,1/4-x
1/4-z,y,1/4-x
1/4-z,1/4-y,x
-x,-y,-z
-x,1/4+y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/4+y,-z
-z,-x,-y
-z,1/4+x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/4+x,-y
-y,-z,-x
-y,1/4+z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/4+z,-x
-x,-z,-y
-x,1/4+z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/4+z,-y
-y,-x,-z
-y,1/4+x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/4+x,-z
-z,-y,-x
-z,1/4+y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/4+y,-x
x,1/2+y,1/2+z
x,3/4-y,3/4-z
1/4-x,1/2+y,3/4-z
1/4-x,3/4-y,1/2+z
z,1/2+x,1/2+y
z,3/4-x,3/4-y
1/4-z,1/2+x,3/4-y
1/4-z,3/4-x,1/2+y
y,1/2+z,1/2+x
y,3/4-z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,3/4-z,1/2+x
x,1/2+z,1/2+y
x,3/4-z,3/4-y
1/4-x,1/2+z,3/4-y
1/4-x,3/4-z,1/2+y
y,1/2+x,1/2+z
y,3/4-x,3/4-z
1/4-y,1/2+x,3/4-z
1/4-y,3/4-x,1/2+z
z,1/2+y,1/2+x
z,3/4-y,3/4-x
1/4-z,1/2+y,3/4-x
1/4-z,3/4-y,1/2+x
-x,1/2-y,1/2-z
-x,3/4+y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,3/4+y,1/2-z
-z,1/2-x,1/2-y
-z,3/4+x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,3/4+x,1/2-y
-y,1/2-z,1/2-x
-y,3/4+z,3/4+x
1/4+y,1/2-z,3/4+x
1/4+y,3/4+z,1/2-x
-x,1/2-z,1/2-y
-x,3/4+z,3/4+y
1/4+x,1/2-z,3/4+y
1/4+x,3/4+z,1/2-y
-y,1/2-x,1/2-z
-y,3/4+x,3/4+z
1/4+y,1/2-x,3/4+z
1/4+y,3/4+x,1/2-z
-z,1/2-y,1/2-x
-z,3/4+y,3/4+x
1/4+z,1/2-y,3/4+x
1/4+z,3/4+y,1/2-x
1/2+x,y,1/2+z
1/2+x,1/4-y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/4-y,1/2+z
1/2+z,x,1/2+y
1/2+z,1/4-x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/4-x,1/2+y
1/2+y,z,1/2+x
1/2+y,1/4-z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/4-z,1/2+x
1/2+x,z,1/2+y
1/2+x,1/4-z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/4-z,1/2+y
1/2+y,x,1/2+z
1/2+y,1/4-x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/4-x,1/2+z
1/2+z,y,1/2+x
1/2+z,1/4-y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/4-y,1/2+x
1/2-x,-y,1/2-z
1/2-x,1/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/4+y,1/2-z
1/2-z,-x,1/2-y
1/2-z,1/4+x,3/4+y
3/4+z,-x,3/4+y
3/4+z,1/4+x,1/2-y
1/2-y,-z,1/2-x
1/2-y,1/4+z,3/4+x
3/4+y,-z,3/4+x
3/4+y,1/4+z,1/2-x
1/2-x,-z,1/2-y
1/2-x,1/4+z,3/4+y
3/4+x,-z,3/4+y
3/4+x,1/4+z,1/2-y
1/2-y,-x,1/2-z
1/2-y,1/4+x,3/4+z
3/4+y,-x,3/4+z
3/4+y,1/4+x,1/2-z
1/2-z,-y,1/2-x
1/2-z,1/4+y,3/4+x
3/4+z,-y,3/4+x
3/4+z,1/4+y,1/2-x
1/2+x,1/2+y,z
1/2+x,3/4-y,1/4-z
3/4-x,1/2+y,1/4-z
3/4-x,3/4-y,z
1/2+z,1/2+x,y
1/2+z,3/4-x,1/4-y
3/4-z,1/2+x,1/4-y
3/4-z,3/4-x,y
1/2+y,1/2+z,x
1/2+y,3/4-z,1/4-x
3/4-y,1/2+z,1/4-x
3/4-y,3/4-z,x
1/2+x,1/2+z,y
1/2+x,3/4-z,1/4-y
3/4-x,1/2+z,1/4-y
3/4-x,3/4-z,y
1/2+y,1/2+x,z
1/2+y,3/4-x,1/4-z
3/4-y,1/2+x,1/4-z
3/4-y,3/4-x,z
1/2+z,1/2+y,x
1/2+z,3/4-y,1/4-x
3/4-z,1/2+y,1/4-x
3/4-z,3/4-y,x
1/2-x,1/2-y,-z
1/2-x,3/4+y,1/4+z
3/4+x,1/2-y,1/4+z
3/4+x,3/4+y,-z
1/2-z,1/2-x,-y
1/2-z,3/4+x,1/4+y
3/4+z,1/2-x,1/4+y
3/4+z,3/4+x,-y
1/2-y,1/2-z,-x
1/2-y,3/4+z,1/4+x
3/4+y,1/2-z,1/4+x
3/4+y,3/4+z,-x
1/2-x,1/2-z,-y
1/2-x,3/4+z,1/4+y
3/4+x,1/2-z,1/4+y
3/4+x,3/4+z,-y
1/2-y,1/2-x,-z
1/2-y,3/4+x,1/4+z
3/4+y,1/2-x,1/4+z
3/4+y,3/4+x,-z
1/2-z,1/2-y,-x
1/2-z,3/4+y,1/4+x
3/4+z,1/2-y,1/4+x
3/4+z,3/4+y,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.375 0.375 0.375 0.00749(4) Uani d SP 1.00 . . Ni
Cr1 0.25 0.25 0 0.00554(4) Uani d SP 1.00 . . Cr
O1 0.23850(10) 0.23855 0.23855 0.00766(5) Uani d SP 1.00 . . O
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
Ni1 0.0075(2) 0.00749 0.00749 0 0 0
Cr1 0.0055(2) 0.00554 0.00554 -0.00049(4) 0.00049 0.00049
O1 0.0077(3) 0.00766 0.00766 -0.0004(2) -0.00041 -0.00041
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cr Cr 0.321 0.624
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 50_555 109.471(3) no
O1 Cr1 O1 2_555 84.38(7) no
O1 Cr1 O1 75_554 95.62(7) no
Ni1 O1 Cr1 . 121.38(5) no
Cr1 O1 Cr1 2_555 95.35(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . . 1.964(2) no
Cr1 O1 . . 1.9870(10) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 Cr1 3.44490(10) 26_655 no
Ni1 O1 3.4773(4) 26_655 no
Ni1 Ni1 3.59800(10) 25_666 no
Cr1 Cr1 2.93780(10) 4_555 no
Cr1 O1 3.433(2) 4_555 no
O1 O1 2.669(3) 4_555 no
O1 O1 2.9439(2) 76_545 no
