Crystal structure of barium perchlorate anhydrate, Ba(ClO~4~)~2~, from laboratory X-ray powder data
Lee, Jeonghoo H.; Kang, Ji Hoon; Lim, Sung-Chul; Hong, Seung-Tae; Acta Crystallographica Section E 71 (2015) 588–591; doi:10.1107/S2056989015008828

data_2240592
_publ_section_title
;
 Crystal structure of barium perchlorate anhydrate, Ba(ClO~4~)~2~, from
 laboratory X-ray powder data
;
_journal_coeditor_code           CV5487
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              588
_journal_page_last               591
_journal_paper_doi               10.1107/S2056989015008828
_journal_volume                  71
_journal_year                    2015
_chemical_formula_analytical     BaCl2O8
_chemical_formula_iupac          'Ba (ClO4)2'
_chemical_formula_moiety         '2(Cl O4), Ba'
_chemical_formula_structural     Ba(ClO4)2
_chemical_formula_sum            'Ba Cl2 O8'
_chemical_formula_weight         336.23
_chemical_name_common            Barium_perchlorate_anhydrate
_chemical_name_systematic
;
Barium perchlorate anhydrate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.304(9)
_cell_length_b                   11.688(7)
_cell_length_c                   7.2857(4)
_cell_measurement_temperature    298
_cell_volume                     1218.1(11)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_data_collection
;
<i>X'Pert Data Collector</i> (PANalytical, 2011)
;
_computing_data_reduction
;
<i>X'Pert HighScore-Plus</i> (PANalytical, 2011)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2000)
;
_computing_publication_material
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and CRYSTALS (Betteridge <i>et al.</i>,
2003)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    3.667
_exptl_crystal_F_000             1232.0
_pd_block_id                     2015-04-21T15:23|B5|SungChul_Lim|PANalytical
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location
;
;
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        129.96381
_pd_meas_2theta_range_min        14.9918
_pd_meas_number_of_points        4423
_pd_meas_scan_method             step
_pd_phase_name                   'Barium perchlorate anhydrate'
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        129.96381
_pd_proc_2theta_range_min        14.9918
_pd_proc_info_datetime           2015-04-21T15:23:13
_pd_proc_info_excluded_regions
;
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    567.648     2:   -857.136     3:    662.653     4:   -377.264
      5:    131.512     6:    59.5938     7:   -169.995     8:    206.701
      9:   -185.404    10:    133.783    11:   -68.7256    12:    6.71856
     13:    43.4515    14:   -72.2732    15:    82.7653    16:   -73.3661
     17:    50.0183    18:   -22.8495    19:   -2.57480    20:    20.6662
     21:   -29.1651    22:    28.9267    23:   -24.2542    24:    14.4066
     25:   -5.32227    26:   -4.03875    27:    10.7050    28:   -13.4416
     29:    11.1646    30:   -9.08855    31:    2.53787    32:  -0.292410
     33:   -1.46976    34:   0.544854    35:   -1.31862    36:   0.893355
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.97385  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.96103, Max=   1.08275
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with  19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored  where the intensity is below 0.0010 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0405
_pd_proc_ls_prof_wR_expected     0.0452
_pd_proc_ls_prof_wR_factor       0.0600
_pd_proc_number_of_points        4423
_pd_spec_mounting                'packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_number_total             265
_cod_data_source_file            cv5487sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -F_2uv_2vw
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2240592
_cod_database_fobs_code          2240592