#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:02:43 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1172 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000042
loop_
_publ_author_name
'Lee, Dongmin'
'Bu, Hyeri'
'Kim, Dohwan'
'Hyoung, Jooeun'
'Hong, Seung-Tae'
_publ_section_title
;
 Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from
 laboratory powder X-ray diffraction data
;
_journal_coeditor_code           WM5437
_journal_issue                   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
;
X'Pert Data Collector (PANalytical, 2011)
;
_computing_data_reduction
;
X'Pert HighScore Plus (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 et al.,
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.
#1(GU)   =    9.638 #2(GV)   =  -11.095 #3(GW)   =    2.275
#4(GP)   =    4.393 #5(LX)   =    0.935 #6(ptec) =     0.00
#7(trns) =     0.00 #8(shft) =  -4.2154 #9(sfec) =     0.00
#10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.7500
#13(S400 ) =  0.0E+00 #14(S040 ) =  0.0E+00 #15(S004 ) =  0.0E+00
#16(S220 ) =  0.0E+00 #17(S202 ) =  0.0E+00 #18(S022 ) =  0.0E+00
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               2000042
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
5 -x,-y,-z
6 +x+1/2,-y+1/2,-z
7 -x,+y+1/2,-z+1/2
8 +x+1/2,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ca Ca1 0.39788(14) 0.5357(2) 0.7164(2) 0.0110(2) Uiso 1.0 8
Cl Cl1 0.34080(17) 0.6066(3) 0.3157(3) 0.0110(2) Uiso 1.0 8
Cl Cl2 0.55928(18) 0.7776(3) 0.4961(3) 0.0110(2) Uiso 1.0 8
O O1 0.6154(4) 0.7025(6) 0.3850(6) 0.0110(2) Uiso 1.0 8
O O2 0.3176(4) 0.7464(6) 0.2773(6) 0.0110(2) Uiso 1.0 8
O O3 0.5240(4) 0.6775(7) 0.5973(7) 0.0110(2) Uiso 1.0 8
O O4 0.6137(4) 0.8834(6) 0.5773(6) 0.0110(2) Uiso 1.0 8
O O5 0.4842(4) 0.8546(7) 0.4199(6) 0.0110(2) Uiso 1.0 8
O O6 0.2815(4) 0.5078(6) 0.2414(6) 0.0110(2) Uiso 1.0 8
O O7 0.4359(4) 0.5744(6) 0.2647(7) 0.0110(2) Uiso 1.0 8
O O8 0.3387(4) 0.5833(6) 0.4708(7) 0.0110(2) Uiso 1.0 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 8.0 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510
0.000 0.000 International_Tables_Vol_C
Cl 16.0 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574
0.000 0.000 International_Tables_Vol_C
O 64.0 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080
0.000 0.000 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ca1 O2 5_666 . 3_565 147.7(2) n
O1 Ca1 O3 5_666 . 1_555 113.4(2) n
O1 Ca1 O5 5_666 . 3_565 135.9(2) n
O1 Ca1 O6 5_666 . 4_565 79.0(2) n
O1 Ca1 O7 5_666 . 5_666 73.10(19) n
O1 Ca1 O8 5_666 . 1_555 78.62(18) n
O2 Ca1 O3 3_565 . 1_555 87.3(2) n
O2 Ca1 O5 3_565 . 3_565 71.4(2) n
O2 Ca1 O6 3_565 . 4_565 70.80(19) n
O2 Ca1 O7 3_565 . 5_666 139.2(2) n
O2 Ca1 O8 3_565 . 1_555 84.0(2) n
O3 Ca1 O5 1_555 . 3_565 75.6(2) n
O3 Ca1 O6 1_555 . 4_565 145.7(2) n
O3 Ca1 O7 1_555 . 5_666 67.4(2) n
O3 Ca1 O8 1_555 . 1_555 74.3(2) n
O5 Ca1 O6 3_565 . 4_565 118.8(2) n
O5 Ca1 O7 3_565 . 5_666 71.6(2) n
O5 Ca1 O8 3_565 . 1_555 141.7(2) n
O6 Ca1 O7 4_565 . 5_666 144.7(2) n
O6 Ca1 O8 4_565 . 1_555 77.5(2) n
O7 Ca1 O8 5_666 . 1_555 116.53(2) n
O2 Cl1 O6 1_555 . 1_555 112.2(4) n
O2 Cl1 O7 1_555 . 1_555 109.4(4) n
O2 Cl1 O8 1_555 . 1_555 112.7(4) n
O6 Cl1 O7 1_555 . 1_555 103.5(4) n
O6 Cl1 O8 1_555 . 1_555 110.8(4) n
O7 Cl1 O8 1_555 . 1_555 107.8(4) n
O1 Cl2 O3 1_555 . 1_555 107.6(4) n
O1 Cl2 O4 1_555 . 1_555 114.6(4) n
O1 Cl2 O5 1_555 . 1_555 107.3(4) n
O3 Cl2 O4 1_555 . 1_555 108.4(4) n
O3 Cl2 O5 1_555 . 1_555 114.1(4) n
Ca1 O1 Cl2 5_666 . 1_555 132.3(4) n
Ca1 O2 Cl1 3_564 . 1_555 139.7(4) n
Ca1 O3 Cl2 1_555 . 1_555 154.6(4) n
Ca1 O5 Cl2 3_564 . 1_555 158.7(4) n
Ca1 O6 Cl1 4_564 . 1_555 135.9(4) n
Ca1 O7 Cl1 5_666 . 1_555 154.5(4) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 Cl1 . 1_555 3.776(3) n
Ca1 Cl1 . 3_565 3.605(3) n
Ca1 Cl1 . 4_565 3.662(3) n
Ca1 Cl1 . 5_666 3.851(3) n
Ca1 Cl2 . 1_555 3.769(3) n
Ca1 Cl2 . 3_565 3.808(3) n
Ca1 Cl2 . 5_666 3.596(3) n
Ca1 Cl2 . 7_646 3.627(3) n
Ca1 O1 . 5_666 2.451(6) y
Ca1 O2 . 3_565 2.412(6) y
Ca1 O3 . 1_555 2.448(6) y
Ca1 O4 . 7_646 2.370(6) y
Ca1 O5 . 3_565 2.429(6) y
Ca1 O6 . 4_565 2.512(6) y
Ca1 O7 . 5_666 2.519(6) y
Ca1 O8 . 1_555 2.413(6) y
Cl1 Ca1 . 1_555 3.776(3) n
Cl1 Ca1 . 3_564 3.605(3) n
Cl1 Ca1 . 4_564 3.662(3) n
Cl1 Ca1 . 5_666 3.851(3) n
Cl1 O2 . 1_555 1.411(6) y
Cl1 O6 . 1_555 1.414(6) y
Cl1 O7 . 1_555 1.421(6) y
Cl1 O8 . 1_555 1.423(6) y
Cl2 Ca1 . 1_555 3.769(3) n
Cl2 Ca1 . 3_564 3.808(3) n
Cl2 Ca1 . 5_666 3.596(3) n
Cl2 Ca1 . 7_656 3.627(3) n
Cl2 O1 . 1_555 1.456(6) y
Cl2 O3 . 1_555 1.408(6) y
Cl2 O4 . 1_555 1.453(6) y
Cl2 O5 . 1_555 1.442(6) y
O1 Ca1 . 5_666 2.451(6) n
O1 Cl2 . 1_555 1.456(6) n
O2 Ca1 . 3_564 2.412(6) n
O2 Cl1 . 1_555 1.411(6) n
O3 Ca1 . 1_555 2.448(6) n
O3 Cl2 . 1_555 1.408(6) n
O4 Ca1 . 7_656 2.370(6) n
O4 Cl2 . 1_555 1.453(6) n
O5 Ca1 . 3_564 2.429(6) n
O5 Cl2 . 1_555 1.442(6) n
O6 Ca1 . 4_564 2.512(6) n
O6 Cl1 . 1_555 1.414(6) n
O7 Ca1 . 5_666 2.519(6) n
O7 Cl1 . 1_555 1.421(6) n
O8 Ca1 . 1_555 2.413(6) n
O8 Cl1 . 1_555 1.423(6) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
0.0 -28733160.00000 . 2964.0
0.0 -28391032.00000 . 2881.0
0.0 -28052580.00000 . 2894.0
0.0 -27717752.00000 . 2985.0
0.0 -27386526.00000 . 2729.0
0.0 -27058894.00000 . 2717.0
0.0 -26734738.00000 . 2750.0
0.0 -26414146.00000 . 2618.0
0.0 -26096982.00000 . 2511.0
0.0 -25783260.00000 . 2480.0
0.0 -25472950.00000 . 2506.0
0.0 -25165986.00000 . 2368.0
0.0 -24862340.00000 . 2389.0
0.0 -24562026.00000 . 2284.0
0.0 -24264976.00000 . 2201.0
0.0 -23971182.00000 . 2224.0
0.0 -23680582.00000 . 2132.0
0.0 -23393118.00000 . 2117.0
0.0 -23108852.00000 . 2126.0
0.0 -22827692.00000 . 2112.0
0.0 -22549622.00000 . 2062.0
0.0 -22274596.00000 . 2047.0
0.0 -22002576.00000 . 1967.0
0.0 -21733584.00000 . 1977.0
0.0 -21467528.00000 . 2019.0
0.0 -21204448.00000 . 1972.0
0.0 -20944252.00000 . 1974.0
0.0 -20686922.00000 . 1962.0
0.0 -20432486.00000 . 1876.0
0.0 -20180838.00000 . 1902.0
0.0 -19931998.00000 . 1834.0
0.0 -19685920.00000 . 1811.0
0.0 -19442574.00000 . 1745.0
0.0 -19201978.00000 . 1788.0
0.0 -18964038.00000 . 1805.0
0.0 -18728772.00000 . 1765.0
0.0 -18496124.00000 . 1702.0
0.0 -18266080.00000 . 1720.0
0.0 -18038646.00000 . 1737.0
0.0 -17813742.00000 . 1734.0
0.0 -17591384.00000 . 1667.0
0.0 -17371524.00000 . 1664.0
0.0 -17154136.00000 . 1686.0
0.0 -16939228.00000 . 1680.0
0.0 -16726722.00000 . 1647.0
0.0 -16516654.00000 . 1714.0
0.0 -16308935.00000 . 1758.0
0.0 -16103576.00000 . 1699.0
0.0 -15900563.00000 . 1663.0
0.0 -15699853.00000 . 1663.0
0.0 -15501443.00000 . 1678.0
0.0 -15305281.00000 . 1638.0
0.0 -15111360.00000 . 1607.0
0.0 -14919670.00000 . 1643.0
0.0 -14730163.00000 . 1633.0
0.0 -14542843.00000 . 1584.0
0.0 -14357657.00000 . 1577.0
0.0 -14174599.00000 . 1576.0
0.0 -13993663.00000 . 1600.0
0.0 -13814799.00000 . 1629.0
0.0 -13638013.00000 . 1566.0
0.0 -13463250.00000 . 1547.0
0.0 -13290520.00000 . 1560.0
0.0 -13119791.00000 . 1585.0
0.0 -12951037.00000 . 1637.0
0.0 -12784259.00000 . 1608.0
0.0 -12619395.00000 . 1566.0
0.0 -12456459.00000 . 1583.0
0.0 -12295438.00000 . 1558.0
0.0 -12136277.00000 . 1546.0
0.0 -11978987.00000 . 1515.0
0.0 -11823532.00000 . 1613.0
0.0 -11669896.00000 . 1589.0
0.0 -11518077.00000 . 1516.0
0.0 -11368023.00000 . 1538.0
0.0 -11219753.00000 . 1574.0
0.0 -11073204.00000 . 1547.0
0.0 -10928390.00000 . 1583.0
0.0 -10785305.00000 . 1544.0
0.0 -10643893.00000 . 1524.0
0.0 -10504167.00000 . 1507.0
0.0 -10366092.00000 . 1553.0
0.0 -10229645.00000 . 1595.0
0.0 -10094839.00000 . 1585.0
0.0 -9961627.00000 . 1563.0
0.0 -9830008.00000 . 1593.0
0.0 -9699947.00000 . 1565.0
0.0 -9571443.00000 . 1593.0
0.0 -9444488.00000 . 1584.0
0.0 -9319045.00000 . 1553.0
0.0 -9195114.00000 . 1598.0
0.0 -9072659.00000 . 1556.0
0.0 -8951681.00000 . 1547.0
0.0 -8832162.00000 . 1517.0
0.0 -8714077.00000 . 1544.0
0.0 -8597433.00000 . 1521.0
0.0 -8482185.00000 . 1584.0
0.0 -8368326.00000 . 1593.0
0.0 -8255862.00000 . 1628.0
0.0 -8144753.50000 . 1518.0
0.0 -8035004.00000 . 1643.0
0.0 -7926576.00000 . 1568.0
0.0 -7819476.00000 . 1536.0
0.0 -7713687.50000 . 1519.0
0.0 -7609180.00000 . 1520.0
0.0 -7505963.00000 . 1562.0
0.0 -7404002.50000 . 1570.0
0.0 -7303286.50000 . 1616.0
0.0 -7203828.00000 . 1589.0
0.0 -7105574.00000 . 1531.0
0.0 -7008539.00000 . 1551.0
0.0 -6912690.00000 . 1565.0
0.0 -6818025.50000 . 1590.0
0.0 -6724542.00000 . 1582.0
0.0 -6632208.00000 . 1547.0
0.0 -6541021.50000 . 1555.0
0.0 -6450961.00000 . 1612.0
0.0 -6362020.50000 . 1547.0
0.0 -6274199.00000 . 1556.0
0.0 -6187458.00000 . 1523.0
0.0 -6101808.50000 . 1528.0
0.0 -6017217.00000 . 1602.0
0.0 -5933692.50000 . 1580.0
0.0 -5851218.50000 . 1606.0
0.0 -5769769.50000 . 1571.0
0.0 -5689351.50000 . 1557.0
0.0 -5609935.00000 . 1635.0
0.0 -5531525.00000 . 1532.0
0.0 -5454109.00000 . 1561.0
0.0 -5377663.00000 . 1564.0
0.0 -5302194.00000 . 1583.0
0.0 -5227668.50000 . 1568.0
0.0 -5154092.00000 . 1603.0
0.0 -5081452.50000 . 1618.0
0.0 -5009731.50000 . 1590.0
0.0 -4938933.50000 . 1580.0
0.0 -4869029.50000 . 1563.0
0.0 -4800017.00000 . 1586.0
0.0 -4731893.50000 . 1578.0
0.0 -4664633.50000 . 1572.0
0.0 -4598249.00000 . 1571.0
0.0 -4532705.00000 . 1591.0
0.0 -4468006.00000 . 1589.0
0.0 -4404143.00000 . 1588.0
0.0 -4341100.50000 . 1587.0
0.0 -4278877.00000 . 1604.0
0.0 -4217451.50000 . 1579.0
0.0 -4156820.50000 . 1576.0
0.0 -4096981.00000 . 1624.0
0.0 -4037914.00000 . 1608.0
0.0 -3979621.50000 . 1594.0
0.0 -3922082.00000 . 1626.0
0.0 -3865291.00000 . 1631.0
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