#------------------------------------------------------------------------------
#$Date: 2016-08-17 04:28:47 +0300 (Wed, 17 Aug 2016) $
#$Revision: 185841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543900.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_1543900
loop_
_publ_author_name
'Tarantino, Serena C.'
'Giannini, Mattia'
'Carpenter, Michael A.'
'Zema, Michele'
_publ_section_title
;
 Cooperative Jahn--Teller effect and the role of strain in the
 tetragonal-to-cubic phase transition in
 MgₓCu~1{\hskip0.16667em~{-}{\hskip0.16667em}x}Cr₂O₄
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252516012574
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'Cr2 Mg O4'
_chemical_formula_weight         192.31
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.32880(10)
_cell_length_b                   8.32880(10)
_cell_length_c                   8.32880(10)
_cell_measurement_temperature    293(2)
_cell_volume                     577.760(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4570
_diffrn_reflns_theta_full        42.53
_diffrn_reflns_theta_max         42.53
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    7.553
_exptl_crystal_density_diffrn    4.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00248(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+1.5590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                4480
_reflns_number_total             4570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5068.cif
_cod_data_source_block           Mg100_RT_CCD_C
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1543900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-1/2'
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
Mg Mg 0.3750 0.3750 0.3750 0.00486(4) Uani 1 24 d S
Cr Cr 0.0000 0.0000 0.0000 0.00450(2) Uani 1 12 d S
O01 O 0.238715(18) 0.238715(18) 0.238715(18) 0.00560(4) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
O01 Mg O01 109.471(1) 4 27_554
O01 Mg O01 109.5 4 26
O01 Mg O01 109.5 27_554 26
O01 Mg O01 109.471(1) 4 .
O01 Mg O01 109.471(1) 27_554 .
O01 Mg O01 109.471(1) 26 .
O01 Mg Mg 70.5 4 97_666
O01 Mg Mg 70.5 27_554 97_666
O01 Mg Mg 70.5 26 97_666
O01 Mg Mg 180.000(3) . 97_666
O01 Mg Mg 180.000(3) 4 145_565
O01 Mg Mg 70.529(1) 27_554 145_565
O01 Mg Mg 70.529(1) 26 145_565
O01 Mg Mg 70.5 . 145_565
Mg Mg Mg 109.5 97_666 145_565
O01 Mg Mg 70.5 4 121_655
O01 Mg Mg 70.5 27_554 121_655
O01 Mg Mg 180.000(3) 26 121_655
O01 Mg Mg 70.529(1) . 121_655
Mg Mg Mg 109.5 97_666 121_655
Mg Mg Mg 109.5 145_565 121_655
O01 Mg Mg 70.5 4 169_556
O01 Mg Mg 180.000(3) 27_554 169_556
O01 Mg Mg 70.5 26 169_556
O01 Mg Mg 70.5 . 169_556
Mg Mg Mg 109.5 97_666 169_556
Mg Mg Mg 109.5 145_565 169_556
Mg Mg Mg 109.5 121_655 169_556
O01 Cr O01 180.000(8) 148 52_454
O01 Cr O01 84.471(9) 148 147
O01 Cr O01 95.529(9) 52_454 147
O01 Cr O01 95.529(9) 148 51_454
O01 Cr O01 84.471(9) 52_454 51_454
O01 Cr O01 180.000(17) 147 51_454
O01 Cr O01 84.471(9) 148 98
O01 Cr O01 95.529(9) 52_454 98
O01 Cr O01 84.471(9) 147 98
O01 Cr O01 95.529(9) 51_454 98
O01 Cr O01 95.529(9) 148 2
O01 Cr O01 84.471(9) 52_454 2
O01 Cr O01 95.529(9) 147 2
O01 Cr O01 84.471(9) 51_454 2
O01 Cr O01 180.0 98 2
O01 Cr Cr 137.636(4) 148 2
O01 Cr Cr 42.364(4) 52_454 2
O01 Cr Cr 137.636(4) 147 2
O01 Cr Cr 42.364(4) 51_454 2
O01 Cr Cr 93.825(6) 98 2
O01 Cr Cr 86.175(6) 2 2
O01 Cr Cr 93.825(6) 148 52_454
O01 Cr Cr 86.175(6) 52_454 52_454
O01 Cr Cr 137.636(4) 147 52_454
O01 Cr Cr 42.364(4) 51_454 52_454
O01 Cr Cr 137.636(4) 98 52_454
O01 Cr Cr 42.364(4) 2 52_454
Cr Cr Cr 60.0 2 52_454
O01 Cr Cr 86.175(6) 148 4_454
O01 Cr Cr 93.825(6) 52_454 4_454
O01 Cr Cr 42.364(4) 147 4_454
O01 Cr Cr 137.636(4) 51_454 4_454
O01 Cr Cr 42.364(4) 98 4_454
O01 Cr Cr 137.636(4) 2 4_454
Cr Cr Cr 120.0 2 4_454
Cr Cr Cr 180.0 52_454 4_454
O01 Cr Cr 137.636(4) 148 51_454
O01 Cr Cr 42.364(4) 52_454 51_454
O01 Cr Cr 93.825(6) 147 51_454
O01 Cr Cr 86.175(6) 51_454 51_454
O01 Cr Cr 137.636(4) 98 51_454
O01 Cr Cr 42.364(4) 2 51_454
Cr Cr Cr 60.0 2 51_454
Cr Cr Cr 60.0 52_454 51_454
Cr Cr Cr 120.0 4_454 51_454
O01 Cr Cr 42.364(4) 148 27_444
O01 Cr Cr 137.636(4) 52_454 27_444
O01 Cr Cr 86.175(6) 147 27_444
O01 Cr Cr 93.825(6) 51_454 27_444
O01 Cr Cr 42.364(4) 98 27_444
O01 Cr Cr 137.636(4) 2 27_444
Cr Cr Cr 120.0 2 27_444
Cr Cr Cr 120.0 52_454 27_444
Cr Cr Cr 60.0 4_454 27_444
Cr Cr Cr 180.0 51_454 27_444
O01 Cr Cr 42.364(4) 148 26_544
O01 Cr Cr 137.636(4) 52_454 26_544
O01 Cr Cr 42.364(4) 147 26_544
O01 Cr Cr 137.636(4) 51_454 26_544
O01 Cr Cr 86.175(6) 98 26_544
O01 Cr Cr 93.825(6) 2 26_544
Cr Cr Cr 180.0 2 26_544
Cr Cr Cr 120.0 52_454 26_544
Cr Cr Cr 60.0 4_454 26_544
Cr Cr Cr 120.0 51_454 26_544
Cr Cr Cr 60.0 27_444 26_544
Mg O01 Cr 121.439(6) . 52_454
Mg O01 Cr 121.439(6) . 2
Cr O01 Cr 95.273(8) 52_454 2
Mg O01 Cr 121.439(6) . 51_454
Cr O01 Cr 95.273(8) 52_454 51_454
Cr O01 Cr 95.273(8) 2 51_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg O01 1.9660(3) 4
Mg O01 1.9660(3) 27_554
Mg O01 1.9660(3) 26
Mg O01 1.9660(3) .
Mg Mg 3.6065 97_666
Mg Mg 3.6065 145_565
Mg Mg 3.6065 121_655
Mg Mg 3.6065 169_556
Cr O01 1.99265(13) 148
Cr O01 1.99265(13) 52_454
Cr O01 1.99265(13) 147
Cr O01 1.99265(13) 51_454
Cr O01 1.99265(13) 98
Cr O01 1.99265(13) 2
Cr Cr 2.9447 2
Cr Cr 2.9447 52_454
Cr Cr 2.9447 4_454
Cr Cr 2.9447 51_454
Cr Cr 2.9447 27_444
Cr Cr 2.9447 26_544
O01 Cr 1.99265(13) 52_454
O01 Cr 1.99265(13) 2
O01 Cr 1.99265(13) 51_454
