#------------------------------------------------------------------------------
#$Date: 2019-03-16 07:07:45 +0200 (Sat, 16 Mar 2019) $
#$Revision: 214146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242869.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_2242869
loop_
_publ_author_name
'Hyoung, Jooeun'
'Lee, Hyeon Woo'
'Kim, So Jin'
'Shin, Hong Rim'
'Hong, Seung-Tae'
_publ_section_title
;
 Crystal structure of strontium perchlorate anhydrate, Sr(ClO₄)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
;
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
;
VESTA (Momma & Izumi, 2011)
;
_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      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.
#1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
#4(GP)   =    9.252 #5(LX)   =    0.900 #6(ptec) =     0.00
#7(trns) =     0.00 #8(shft) =  -3.8100 #9(sfec) =     0.00
#10(S/L) =   0.0208 #11(H/L) =   0.0005 #12(eta) =   0.7500
#13(S400 ) =  0.0E+00 #14(S040 ) =  7.8E-04 #15(S004 ) =  1.5E-04
#16(S220 ) =  3.7E-04 #17(S202 ) =  6.1E-04 #18(S022 ) = -1.1E-03
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
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
Sr Sr1 0.60125(9) 0.46444(17) 0.2136(2) 0.0206(3) Uiso 1.0 8
Cl Cl1 0.4370(3) 0.2794(4) 0.4905(4) 0.0254(3) Uiso 1.0 8
Cl Cl2 0.1592(2) 0.3965(4) 0.6866(4) 0.0275(3) Uiso 1.0 8
O O1 0.1833(5) 0.2549(6) 0.7237(14) 0.0271(14) Uiso 1.0 8
O O2 0.2200(4) 0.4878(11) 0.7587(12) 0.0335(14) Uiso 1.0 8
O O3 0.1636(7) 0.4175(13) 0.5363(6) 0.0364(14) Uiso 1.0 8
O O4 0.0665(4) 0.4250(10) 0.7362(11) 0.0225(14) Uiso 1.0 8
O O5 0.3759(6) 0.2145(7) 0.3888(11) 0.0356(14) Uiso 1.0 8
O O6 0.3829(6) 0.3692(11) 0.5799(10) 0.0361(14) Uiso 1.0 8
O O7 0.4728(6) 0.1764(11) 0.5835(12) 0.0315(14) Uiso 1.0 8
O O8 0.5132(6) 0.3514(12) 0.4267(12) 0.0305(14) 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
Sr 8.0 17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940 132.376 2.50640
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_3
_geom_angle
_geom_angle_publ_flag
O1 Sr1 O2 6_556 5_666 71.2(3) n
O1 Sr1 O3 6_556 8_555 84.3(4) n
O1 Sr1 O4 6_556 4_564 138.9(3) n
O1 Sr1 O5 6_556 7_655 144.9(3) n
O1 Sr1 O6 6_556 5_666 109.2(4) n
O1 Sr1 O7 6_556 3_554 88.9(4) n
O1 Sr1 O8 6_556 1_555 71.3(4) n
O2 Sr1 O3 5_666 8_555 77.6(3) n
O2 Sr1 O4 5_666 4_564 143.6(3) n
O2 Sr1 O5 5_666 7_655 75.5(3) n
O2 Sr1 O6 5_666 5_666 73.8(3) n
O2 Sr1 O7 5_666 3_554 146.3(3) n
O2 Sr1 O8 5_666 1_555 118.0(4) n
O3 Sr1 O4 8_555 4_564 117.7(3) n
O3 Sr1 O5 8_555 7_655 77.9(3) n
O3 Sr1 O6 8_555 5_666 141.9(4) n
O3 Sr1 O7 8_555 3_554 73.4(3) n
O3 Sr1 O8 8_555 1_555 142.8(4) n
O4 Sr1 O5 4_564 7_655 76.1(3) n
O4 Sr1 O6 4_564 5_666 75.8(3) n
O4 Sr1 O7 4_564 3_554 67.6(3) n
O4 Sr1 O8 4_564 1_555 71.2(4) n
O5 Sr1 O6 7_655 5_666 70.9(4) n
O5 Sr1 O7 7_655 3_554 114.04(3) n
O5 Sr1 O8 7_655 1_555 136.8(4) n
O6 Sr1 O7 5_666 3_554 139.7(3) n
O6 Sr1 O8 5_666 1_555 74.3(4) n
O7 Sr1 O8 3_554 1_555 78.3(4) n
O5 Cl1 O6 1_555 1_555 109.7(5) n
O5 Cl1 O7 1_555 1_555 108.0(7) n
O5 Cl1 O8 1_555 1_555 113.5(7) n
O6 Cl1 O7 1_555 1_555 105.4(7) n
O6 Cl1 O8 1_555 1_555 110.3(7) n
O7 Cl1 O8 1_555 1_555 109.7(7) n
O1 Cl2 O2 1_555 1_555 110.0(7) n
O1 Cl2 O3 1_555 1_555 111.1(7) n
O1 Cl2 O4 1_555 1_555 108.8(6) n
O2 Cl2 O3 1_555 1_555 110.7(8) n
O2 Cl2 O4 1_555 1_555 106.4(6) n
O3 Cl2 O4 1_555 1_555 109.6(6) n
Sr1 O1 Cl2 6_456 1_555 139.0(5) n
Sr1 O2 Cl2 5_666 1_555 139.4(5) n
Sr1 O3 Cl2 8_455 1_555 157.0(6) n
Sr1 O4 Cl2 4_565 1_555 153.3(6) n
Sr1 O5 Cl1 7_645 1_555 125.1(4) n
Sr1 O6 Cl1 5_666 1_555 142.2(5) n
Sr1 O7 Cl1 3_555 1_555 156.2(7) n
Sr1 O8 Cl1 1_555 1_555 153.9(7) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 Cl1 1_555 3.931(4) n
Sr1 Cl1 3_554 3.937(4) n
Sr1 Cl1 5_666 3.779(4) n
Sr1 Cl1 7_655 3.669(4) n
Sr1 Cl2 4_564 3.945(3) n
Sr1 Cl2 5_666 3.778(3) n
Sr1 Cl2 6_556 3.746(4) n
Sr1 Cl2 8_555 3.898(4) n
Sr1 O1 6_556 2.512(5) y
Sr1 O2 5_666 2.591(5) y
Sr1 O3 8_555 2.546(5) y
Sr1 O4 4_564 2.622(5) y
Sr1 O5 7_655 2.650(5) y
Sr1 O6 5_666 2.540(5) y
Sr1 O7 3_554 2.590(5) y
Sr1 O8 1_555 2.604(8) y
Cl1 Sr1 1_555 3.931(4) n
Cl1 Sr1 3_555 3.937(4) n
Cl1 Sr1 5_666 3.779(4) n
Cl1 Sr1 7_645 3.669(4) n
Cl1 O5 1_555 1.436(5) y
Cl1 O6 1_555 1.436(5) y
Cl1 O7 1_555 1.426(5) y
Cl1 O8 1_555 1.423(5) y
Cl2 Sr1 4_565 3.945(3) n
Cl2 Sr1 5_666 3.778(3) n
Cl2 Sr1 6_456 3.746(4) n
Cl2 Sr1 8_455 3.898(4) n
Cl2 O1 1_555 1.469(5) y
Cl2 O2 1_555 1.414(5) y
Cl2 O3 1_555 1.425(5) y
Cl2 O4 1_555 1.422(5) y
O1 Sr1 6_456 2.512(5) n
O1 Cl2 1_555 1.469(5) n
O2 Sr1 5_666 2.591(5) n
O2 Cl2 1_555 1.414(5) n
O3 Sr1 8_455 2.546(5) n
O3 Cl2 1_555 1.425(5) n
O4 Sr1 4_565 2.622(5) n
O4 Cl2 1_555 1.422(5) n
O5 Sr1 7_645 2.650(5) n
O5 Cl1 1_555 1.436(5) n
O6 Sr1 5_666 2.540(5) n
O6 Cl1 1_555 1.436(5) n
O7 Sr1 3_555 2.590(5) n
O7 Cl1 1_555 1.426(5) n
O8 Sr1 1_555 2.604(8) n
O8 Cl1 1_555 1.423(5) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
0.0 42.84187 . 465.0
0.0 55.19385 . 457.0
0.0 67.25888 . 503.0
0.0 79.04173 . 458.0
0.0 90.54913 . 456.0
0.0 101.78143 . 444.0
0.0 112.74739 . 469.0
0.0 123.44946 . 479.0
0.0 133.89143 . 492.0
0.0 144.08131 . 463.0
0.0 154.01974 . 489.0
0.0 163.71162 . 431.0
0.0 173.16345 . 425.0
0.0 182.37744 . 457.0
0.0 191.35889 . 464.0
0.0 200.11110 . 469.0
0.0 208.63812 . 463.0
0.0 216.94458 . 468.0
0.0 225.03577 . 438.0
0.0 232.91362 . 466.0
0.0 240.58238 . 451.0
0.0 248.04643 . 460.0
0.0 255.30951 . 451.0
0.0 262.37558 . 462.0
0.0 269.24783 . 446.0
0.0 275.93039 . 456.0
0.0 282.42624 . 425.0
0.0 288.74142 . 421.0
0.0 294.87622 . 486.0
0.0 300.83575 . 442.0
0.0 306.62363 . 471.0
0.0 312.24210 . 426.0
0.0 317.69583 . 470.0
0.0 322.98752 . 451.0
0.0 328.12045 . 483.0
0.0 333.09824 . 468.0
0.0 337.92386 . 433.0
0.0 342.60001 . 473.0
0.0 347.13104 . 474.0
0.0 351.51874 . 413.0
0.0 355.76648 . 448.0
0.0 359.87701 . 462.0
0.0 363.85394 . 488.0
0.0 367.69980 . 444.0
0.0 371.41705 . 462.0
0.0 375.00916 . 440.0
0.0 378.47861 . 494.0
0.0 381.82761 . 462.0
0.0 385.06024 . 454.0
0.0 388.17780 . 502.0
0.0 391.18323 . 449.0
0.0 394.07913 . 417.0
0.0 396.86792 . 475.0
0.0 399.55237 . 438.0
0.0 402.13480 . 454.0
0.0 404.61728 . 465.0
0.0 407.00269 . 459.0
0.0 409.29300 . 446.0
0.0 411.49051 . 440.0
0.0 413.59787 . 461.0
0.0 415.61673 . 444.0
0.0 417.54956 . 430.0
0.0 419.39838 . 419.0
0.0 421.16534 . 480.0
0.0 422.85248 . 437.0
0.0 424.46176 . 477.0
0.0 425.99545 . 491.0
0.0 427.45520 . 448.0
0.0 428.84293 . 423.0
0.0 430.16098 . 445.0
0.0 431.41068 . 461.0
0.0 432.59406 . 422.0
0.0 433.71274 . 450.0
0.0 434.76868 . 477.0
0.0 435.76355 . 466.0
0.0 436.69897 . 400.0
0.002451 437.57672 437.57672 408.0
0.002114 438.39835 438.39835 473.0
0.001980 439.16537 439.16537 505.0
0.002123 439.87955 439.87955 471.0
0.002475 440.54227 440.54227 404.0
0.002232 441.15506 441.15506 448.0
0.002336 441.71939 441.71939 428.0
0.002146 442.23672 442.23672 466.0
0.002188 442.70850 442.70850 457.0
0.002326 443.13605 443.13605 430.0
0.002304 443.52078 443.52078 434.0
0.002247 443.86404 443.86404 445.0
0.002331 444.16711 444.16711 429.0
0.002398 444.43118 444.43118 417.0
0.002169 444.65768 444.65768 461.0
0.002092 444.84772 444.84772 478.0
0.002283 445.00247 445.00247 438.0
0.002299 445.12320 445.12320 435.0
0.002075 445.21097 445.21097 482.0
0.002262 445.26697 445.26697 442.0
0.002247 445.29227 445.29227 445.0
0.002404 445.28790 445.28790 416.0
0.002028 445.25497 445.25497 493.0
0.002326 445.19452 445.19452 430.0
0.002506 445.10751 445.10751 399.0
0.002421 444.99490 444.99490 413.0
0.002268 444.85773 444.85773 441.0
0.002188 444.69687 444.69687 457.0
0.002232 444.51324 444.51324 448.0
0.002179 444.30777 444.30777 459.0
0.002268 444.08127 444.08127 441.0
0.002123 443.83463 443.83463 471.0
0.002326 443.56863 443.56863 430.0
0.002381 443.28418 443.28418 420.0
0.002320 442.98203 442.98203 431.0
0.002299 442.66281 442.66281 435.0
0.002283 442.32748 442.32748 438.0
0.002506 441.97665 441.97665 399.0
0.002304 441.61102 441.61102 434.0
0.002247 441.23135 441.23135 445.0
0.002169 440.83832 440.83832 461.0
0.002358 440.43250 440.43250 424.0
0.002252 440.01459 440.01459 444.0
0.002193 439.58524 439.58524 456.0
0.002433 439.14499 439.14499 411.0
0.002364 438.69440 438.69440 423.0
0.002283 438.23413 438.23413 438.0
0.002358 437.76477 437.76477 424.0
0.002439 437.28674 437.28674 410.0
0.002315 436.80057 436.80057 432.0
0.002445 436.30692 436.30692 409.0
0.002208 435.80615 435.80615 453.0
0.002410 435.29874 435.29874 415.0
0.002169 434.78522 434.78522 461.0
0.002457 434.26605 434.26605 407.0
0.002513 433.74149 433.74149 398.0
0.002392 433.21216 433.21216 418.0
0.002288 432.67844 432.67844 437.0
0.002012 432.14072 432.14072 497.0
0.002433 431.59933 431.59933 411.0
0.002257 431.05466 431.05466 443.0
0.002132 430.50711 430.50711 469.0
0.002278 429.95694 429.95694 439.0
0.002262 429.40460 429.40460 442.0
0.002037 428.85037 428.85037 491.0
0.002242 428.29453 428.29453 446.0
0.002283 427.73730 427.73730 438.0
0.002347 427.17914 427.17914 426.0
0.002262 426.62033 426.62033 442.0
0.002331 426.06100 426.06100 429.0
0.002227 425.50150 425.50150 449.0
0.002294 424.94208 424.94208 436.0
0.002247 424.38290 425.77408 445.0
0.002398 423.82422 425.28574 417.0
0.002353 423.26636 424.80368 425.0
0.002336 422.70947 424.32864 428.0
0.002326 422.15356 423.86133 430.0
0.002336 421.59915 423.40292 428.0
0.002564 421.04626 422.95441 390.0
0.002165 420.49500 422.51682 462.0
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0.02941 31.04863 37.95736 34.0
. . . 38.0
