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_1529488
_publ_section_title
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 Heat capacity and structure of Rb2KMeO3F3 (Me: Mo, W) elpasolites
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_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_sum            'F3 K Mo O3 Rb2'
_chemical_formula_weight         410.98
_chemical_name_systematic
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 ? 
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_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   8.9406(8)
_cell_length_b                   8.9406(8)
_cell_length_c                   8.9406(8)
_cell_measurement_reflns_used    152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      4
_cell_volume                     714.66(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    15.953
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0057(6)
_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   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         74
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0119P)^2^+14.2659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                63
_reflns_number_total             74
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Rb2KMoO3F3.cif
_cod_data_source_block           Rb2KMoO3F3
_cod_database_code               1529488