Heat capacity and structure of Rb2KMeO3F3 (Me: Mo, W) elpasolites
A.V. Kartashev; M.S. Molokeev; L.I. Isaenko; S.A. Zhurkov; V.D. Fokina; M.V. Gorev; I.N. Flerov; Solid State Sciences 14 (2012) 166–170; doi:10.1016/j.solidstatesciences.2011.11.019

data_1529501
_publ_contact_author_address
;
Kirensky Institute of Physics of SB RAS 
Akademgorodok 50-38
660036 Krasnoyarsk
Russia 
;
_publ_contact_author_email       msmolokeev@gmail.com
_publ_contact_author_fax         +(3912)43-89-23
_publ_contact_author_name        'Molokeev Maxim'
_publ_contact_author_phone       +7-950-437-17-72
_publ_section_title
;
 Heat capacity and structure of Rb2KMeO3F3 (Me: Mo, W) elpasolites
;
_journal_issue                   1
_journal_name_full               'Solid State Sciences'
_journal_page_first              166
_journal_page_last               170
_journal_paper_doi               10.1016/j.solidstatesciences.2011.11.019
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'F6 O6 W2, 4(Rb), 2(K)'
_chemical_formula_sum            'F6 K2 O6 Rb4 W2'
_chemical_formula_weight         997.76
_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            2
_cell_length_a                   8.9402(5)
_cell_length_b                   8.9402(5)
_cell_length_c                   8.9402(5)
_cell_measurement_temperature    296(2)
_cell_volume                     714.56(7)
_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 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1631
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_min         3.948
_exptl_absorpt_coefficient_mu    30.285
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.637
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0036(5)
_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   1.368
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         77
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+16.8162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                76
_reflns_number_total             77
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1529501.cif
_cod_data_source_block           1529501
_cod_depositor_comments          'Chemical formula was improved'
_cod_original_cell_volume        714.56(12)
_cod_database_code               1529501
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79635
_shelx_hkl_checksum              73820
_cod_database_fobs_code 1529501