Structural Changes during Phase Transitions, Critical and Noncritical Order Parameters in the Elpasolite Cs2RbDyF6
S.V. Misjul; M.S. Molokeev; L.V. Osokina; I.N. Saphonov; Journal of Siberian Federal University. Mathematics & Physics 5 (2012) 566–575; doi:

data_1529333
_publ_section_title
;
 Structural Changes during Phase Transitions, Critical and Noncritical
 Order Parameters in the Elpasolite Cs2RbDyF6
;
_journal_issue                   4
_journal_name_full
'Journal of Siberian Federal University. Mathematics & Physics'
_journal_page_first              566
_journal_page_last               575
_journal_volume                  5
_journal_year                    2012
_chemical_formula_sum            'Cs2 Dy F6 Rb'
_chemical_formula_weight         627.79
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.659(4)
_cell_length_b                   9.659(4)
_cell_length_c                   9.659(4)
_cell_measurement_temperature    296(2)
_cell_volume                     901.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         3.654
_exptl_absorpt_coefficient_mu    21.646
_exptl_crystal_density_diffrn    4.627
_exptl_crystal_F_000             1068
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         95
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+91.2528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                95
_reflns_number_total             95
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Cs2RbDyF6_293K.cif
_cod_data_source_block           a
_cod_original_cell_volume        901.2(10)
_cod_database_code               1529333
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65379
_shelx_hkl_checksum              75493
_cod_database_fobs_code 1529333