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_7014520
_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                   4.2860(10)
_cell_length_b                   4.2860(10)
_cell_length_c                   7.5570(10)
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      3.68
_cell_volume                     120.22(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      150
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0534
_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            4450
_diffrn_reflns_reduction_process 'XDS, Jana2006'
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    19.211
_exptl_absorpt_correction_T_max  0.1154
_exptl_absorpt_correction_T_min  0.0607
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Jana2006 (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.6742
_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         1.69
_refine_diff_density_min         -1.26
_refine_ls_extinction_coef       1040(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.18
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_number_constraints    1
_refine_ls_number_parameters     10
_refine_ls_number_reflns         313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0232
_refine_ls_shift/su_mean         0.0055
_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          0.0320
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                286
_reflns_number_total             313
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            C0DT00924E.TXT
_cod_data_source_block           BaThF6_anharmonic_150K
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_original_formula_sum        'Ba1 F6 Th1'
_cod_database_code               7014520