Disorder in BaThF(6)- refinement of anharmonic displacement parameters from high-pressure single-crystal X-ray diffraction data.
Friese, Karen; Morgenroth, Wolfgang; Posse, José Maria; Grzechnik, Andrzej; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1902–1910; doi:10.1039/c0dt00924e

data_7014531
_publ_section_title
;
 Disorder in BaThF(6)- refinement of anharmonic displacement parameters
 from high-pressure single-crystal X-ray diffraction data.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1910
_journal_paper_doi               10.1039/c0dt00924e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'Ba1 F6 Th1'
_chemical_formula_sum            'Ba F6 Th'
_chemical_formula_weight         483.4
_chemical_name_systematic
;
barium thorium hexafluorid
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.2960(10)
_cell_length_b                   4.2960(10)
_cell_length_c                   7.5710(10)
_cell_measurement_reflns_used    11349
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      3.68
_cell_volume                     121.01(4)
_computing_cell_refinement       XDS
_computing_data_collection       Mar
_computing_data_reduction        'XDS, Jana2006'
_computing_molecular_graphics    'Atoms Version 5.0.7'
_computing_structure_refinement  Jana2006
_computing_structure_solution    'coordinates from model'
_diffrn_ambient_temperature      293
_diffrn_detector                 MarCCD165
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Huber 4-circle'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_source         Hasylab
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.47686
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10630
_diffrn_reflns_reduction_process 'XDS, Jana2006'
_diffrn_reflns_theta_full        32.51
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    19.085
_exptl_absorpt_correction_T_max  0.1160
_exptl_absorpt_correction_T_min  0.0600
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Jana2006 (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.6309
_exptl_crystal_description       irregular
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         '20.94, 0.40 \%A from Th/Ba'
_refine_diff_density_min         '-20.74, 0.38 \%A from Th/Ba'
_refine_ls_extinction_coef       700(1100)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    11.79
_refine_ls_goodness_of_fit_ref   11.46
_refine_ls_number_constraints    6
_refine_ls_number_parameters     9
_refine_ls_number_reflns         313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                293
_reflns_number_total             313
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            C0DT00924E.TXT
_cod_data_source_block           BaThF6_ideal_RT
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_original_formula_sum        'Ba1 F6 Th1'
_cod_database_code               7014531