Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~
Udovenko, Anatoly A.; Laptash, Natalia M.; Acta Crystallographica Section B 67 (2011) 447–454; doi:10.1107/S0108768111044867

data_2104992
_publ_section_title
;
 Dynamic orientational disorder in crystals of fluoroelpasolites,
 structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and
 Rb~2~KTiOF~5~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              447
_journal_page_last               454
_journal_paper_doi               10.1107/S0108768111044867
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         ' Rb2 K Ti O F5'
_chemical_formula_sum            'F5 K O Rb2 Ti'
_chemical_formula_weight         368.94
_chemical_name_common            'rubidium potassium oxopentafuorotitanate'
_chemical_name_systematic        'rubidium potassium oxopentafuorotitanate'
_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                   8.8879(2)
_cell_length_b                   8.8879(2)
_cell_length_c                   8.8879(2)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      39.80
_cell_measurement_theta_min      3.97
_cell_volume                     702.10(3)
_computing_cell_refinement       'Bruker SAINT v6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker Smart v5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT v6.02a (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v5.1 (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL v5.1 (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL v5.1 (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL v5.1 (Bruker, 1998)'
_diffrn_ambient_temperature      218(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4779
_diffrn_reflns_theta_full        40.89
_diffrn_reflns_theta_max         40.89
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    15.610
_exptl_absorpt_correction_T_max  0.1117
_exptl_absorpt_correction_T_min  0.0735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.03; Bruker 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       formless
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.839
_refine_ls_extinction_coef       0.00086(17)
_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   1.333
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+5.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                130
_reflns_number_total             155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5038.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'F5  K O Rb2 Ti'
_cod_database_code               2104992