Cooperative Jahn‒Teller effect and the role of strain in the tetragonal-to-cubic phase transition in Mg<i>~x~</i>Cu~1{ηskip0.16667em~{-}{ηskip0.16667em}<i>x</i>}Cr~2~O~4~
Tarantino, Serena C.; Giannini, Mattia; Carpenter, Michael A.; Zema, Michele; IUCrJ 3 (2016) –; doi:10.1107/S2052252516012574

data_1543899
_publ_section_title
;
 Cooperative Jahn--Teller effect and the role of strain in the
 tetragonal-to-cubic phase transition in
 Mg<i>~x~</i>Cu~1{\hskip0.16667em~{-}{\hskip0.16667em}<i>x</i>}Cr~2~O~4~
;
_journal_coeditor_code           LC5068SUP1
_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 Cu O4'
_chemical_formula_weight         231.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :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            4
_cell_length_a                   6.02870(10)
_cell_length_b                   6.02870(10)
_cell_length_c                   7.7803(2)
_cell_measurement_temperature    293(2)
_cell_volume                     282.777(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4312
_diffrn_reflns_theta_full        42.71
_diffrn_reflns_theta_max         42.71
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    14.810
_exptl_crystal_density_diffrn    5.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_refine_diff_density_max         0.634
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0216(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0250
_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/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                3682
_reflns_number_total             4312
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            lc5068.cif
_cod_data_source_block           Cu100_RT_CCD_T
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               1543899