Crystal structure of strontium perchlorate anhydrate, Sr(ClO~4~)~2~, from laboratory powder X-ray diffraction data
Hyoung, Jooeun; Lee, Hyeon Woo; Kim, So Jin; Shin, Hong Rim; Hong, Seung-Tae; Acta Crystallographica Section E 75 (2019) 447–450; doi:10.1107/S2056989019003335

data_2242869
_publ_section_title
;
 Crystal structure of strontium perchlorate anhydrate, Sr(ClO~4~)~2~, from
 laboratory powder X-ray diffraction data
;
_journal_coeditor_code           WM5484
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              447
_journal_page_last               450
_journal_paper_doi               10.1107/S2056989019003335
_journal_volume                  75
_journal_year                    2019
_chemical_formula_analytical     SrCl2O8
_chemical_formula_iupac          'Sr (Cl O4)2'
_chemical_formula_moiety         '2(Cl O4), Sr'
_chemical_formula_structural     Sr(ClO4)2
_chemical_formula_sum            'Cl2 O8 Sr'
_chemical_formula_weight         286.52
_chemical_name_common            'Strontium perchlorate anhydrate'
_chemical_name_systematic
;
Strontium perchlorate anhydrate
;
_space_group_IT_number           61
_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                   14.18206(10)
_cell_length_b                   9.78934(11)
_cell_length_c                   9.37624(10)
_cell_measurement_temperature    298
_cell_volume                     1301.73(2)
_computing_cell_refinement
;
<i>GSAS</i> (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
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
<i>GSAS</i> (Larson & Von Dreele, 2000)
;
_computing_structure_refinement
;
<i>GSAS</i> (Larson & Von Dreele, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and <i>CRYSTALS</i> (Betteridge <i>et
al.</i>,  2003)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'PIXcel 3D 2x2'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu k\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_source                   'sealed X-ray tube'
_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    2.925
_exptl_crystal_F_000             1088.0
_pd_block_id                     2019-02-04T14:52|181106|1|1
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01313
_pd_meas_2theta_range_max        129.99094
_pd_meas_2theta_range_min        10.009
_pd_meas_number_of_points        9139
_pd_meas_scan_method             step
_pd_phase_name
'from C:/Material/Sr(ClO4)2/181106_data_rietveld123456_restrain/cy2'
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.01313
_pd_proc_2theta_range_max        129.99094
_pd_proc_2theta_range_min        10.009
_pd_proc_info_datetime           2019-02-04T14:52:02
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 34 terms.
 Shifted Chebyshev function of 1st kind
      1:    118.082     2:   -166.900     3:    123.865     4:   -59.7925
      5:    10.6865     6:    21.3336     7:   -31.0975     8:    23.2200
      9:   -6.96687    10:   -9.51726    11:    20.8794    12:   -23.8022
     13:    18.4347    14:   -9.14997    15:   -1.10995    16:    9.35323
     17:   -13.3633    18:    13.2873    19:   -9.61569    20:    4.08246
     21:    1.61524    22:   -5.79316    23:    6.77390    24:   -5.01271
     25:    2.27833    26:   0.646733    27:   -2.78842    28:    3.78393
     29:   -3.23100    30:    2.18997    31:  -0.908158    32:  -0.401332
     33:   0.778547    34:  -0.792308
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.79858  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.71363, Max=   1.96360
;
_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 0.0010 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0864
_pd_proc_ls_prof_wR_expected     0.0958
_pd_proc_ls_prof_wR_factor       0.1252
_pd_proc_number_of_points        9139
_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   1.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     23
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_number_total             1104
_cod_data_source_file            wm5484sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1301.731(15)
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               2242869