Crystal structure of calcium perchlorate anhydrate, Ca(ClO<sub>4</sub>)<sub>2</sub>, from laboratory powder X-ray diffraction data.
Lee, Dongmin; Bu, Hyeri; Kim, Dohwan; Hyoung, Jooeun; Hong, Seung-Tae; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 514–517; doi:10.1107/S2056989018003936

data_2311566
_publ_section_title
;
 Crystal structure of calcium perchlorate anhydrate,
 Ca(ClO<sub>4</sub>)<sub>2</sub>, from laboratory powder X-ray diffraction
 data.
;
_journal_coeditor_code           WM5437
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              514
_journal_page_last               517
_journal_paper_doi               10.1107/S2056989018003936
_journal_volume                  74
_journal_year                    2018
_chemical_formula_analytical     CaCl2O8
_chemical_formula_iupac          'Ca (Cl O4)2'
_chemical_formula_moiety         '2(Cl O4), Ca'
_chemical_formula_structural     Ca(ClO4)2
_chemical_formula_sum            'Ca Cl2 O8'
_chemical_formula_weight         238.98
_chemical_name_common            'Calcium perchlorate anhydrate'
_chemical_name_systematic
;
Calcium bis(perchlorate)
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   13.75102(8)
_cell_length_b                   9.50887(5)
_cell_length_c                   9.06168(5)
_cell_measurement_temperature    295
_cell_volume                     1184.875(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      295
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_type           'Cu k\a~1~'
_diffrn_radiation_wavelength     1.5405
_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    2.680
_exptl_crystal_F_000             944.0
_pd_block_id
2018-01-16T13:08|Calcium_perchlorate|Dongmin_Lee|PANalytical_Empyrean
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location
;
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        139.9931
_pd_meas_2theta_range_min        5.0011
_pd_meas_number_of_points        10385
_pd_meas_scan_method             step
_pd_phase_name                   'Calcium perchlorate anhydrate'
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        139.9931
_pd_proc_2theta_range_min        5.0011
_pd_proc_info_datetime           2018-01-29T12:59:06
_pd_proc_info_excluded_regions
;
5 to 12.5 degrees are excluded due to background scattering at low angles,
in addition there are no peaks in this region.
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    396.859     2:   -606.961     3:    459.581     4:   -240.760
      5:    60.9683     6:    66.1787     7:   -127.055     8:    123.403
      9:   -80.0454    10:    22.9955    11:    31.6319    12:   -68.9521
     13:    82.3967    14:   -74.9306    15:    52.4628    16:   -22.9755
     17:   -7.07207    18:    29.6007    19:   -41.2483    20:    39.7866
     21:   -28.2300    22:    12.3296    23:    2.74056    24:   -14.4441
     25:    20.2978    26:   -20.5325    27:    15.0728    28:   -6.57858
     29:   -1.96745    30:    7.61710    31:   -10.5263    32:    10.4139
     33:   -6.95249    34:    2.74624    35:   0.930279    36:   -1.93129
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 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.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0100 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0681
_pd_proc_ls_prof_wR_expected     0.0547
_pd_proc_ls_prof_wR_factor       0.1039
_pd_proc_number_of_points        10385
_pd_spec_mounting                'packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24.9
_pd_spec_size_equat              24.9
_pd_spec_size_thick              0.1
_refine_ls_goodness_of_fit_all   1.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_number_total             1099
_cod_data_source_file            wm5437sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1184.875(12)
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               2311566