#------------------------------------------------------------------------------
#$Date: 2019-09-18 14:33:52 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233938
loop_
_publ_author_name
'Kaige Gao'
'Minqiang Gu'
'Xiangbiao Qiu'
'X. N. Ying'
'Heng-Yun Ye'
'Yi Zhang'
'Jinglan Sun'
'Xiangjian Meng'
'F. M. Zhang'
'Di Wu'
'Hong-Ling Cai'
'X. S. Wu'
_publ_section_title
;
 Above-room-temperature molecular ferroelectric and fast switchable
 dielectric of diisopropylammonium perchlorate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9957
_journal_page_last               9963
_journal_paper_doi               10.1039/C4TC01882F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C6 H16 Cl N O4'
_chemical_formula_weight         201.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-09-24T17:28
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-09-24T17:28  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.590(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.662(9)
_cell_length_b                   8.7860(5)
_cell_length_c                   16.671(4)
_cell_measurement_temperature    383
_cell_volume                     2271.5(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      383
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_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.
;
_pd_block_id                     2014-09-24T17:28|I||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        69.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        3250
_pd_phase_name
'from K:/gsas/MyWork/DIPA-ClO4/70C/bc3050.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        69.98
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2014-09-24T17:28:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  9 terms.
 Cosine Fourier series
      1:    154.044     2:    48.8714     3:    7.56067     4:   -22.6652
      5:    17.3925     6:   -9.94049     7:   -15.1558     8:    15.1855
      9:   -18.7188
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.060 Frac     0.000  h= 0.000  k= 0.000  l= 2.000
 AXIS  2 Ratio=     8.560 Frac     0.058  h= 2.000  k= 0.000  l=-2.000
 AXIS  3 Ratio=     0.076 Frac     0.011  h= 0.000  k= 2.000  l= 2.000
 AXIS  4 Ratio=     0.099 Frac     0.011  h= 0.000  k= 1.000  l= 2.000
 AXIS  5 Ratio=     0.278 Frac     0.646  h= 1.000  k= 1.000  l= 3.000
 AXIS  6 Ratio=     0.079 Frac     0.035  h= 2.000  k= 2.000  l=-1.000
 AXIS  7 Ratio=     8.354 Frac     0.017  h= 0.000  k= 0.000  l= 4.000
 AXIS  8 Ratio=     1.058 Frac     0.221  h= 0.000  k= 1.000  l= 4.000
 Prefered orientation correction range: Min=   0.33237, Max=  35.47228
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  752.528 #2(GV)   = -260.757 #3(GW)   =   16.339
 #4(LX)   =    0.000 #5(LY)   =    4.774 #6(trns) =   13.825
 #7(asym) =   4.5163 #8(shft) =  -9.7733 #9(GP)   =   11.341
 #10(stec)=    16.97 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.037 #14(L22) =    0.017 #15(L33) =    0.000
 #16(L12) =    0.012 #17(L13) =    0.010 #18(L23) =   -0.005
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0848
_pd_proc_ls_prof_wR_expected     0.0621
_pd_proc_ls_prof_wR_factor       0.1210
_pd_proc_number_of_points        3250
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.30115
_refine_ls_shift/su_max          1.09
_refine_ls_shift/su_mean         0.10
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         15.509
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -12
_reflns_number_total             1961
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_cell_volume        2271.6(13)
_cod_database_code               7233938
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+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_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cl Cl2 0.60921 0.20439 0.26584 1.0 Uani 0.20661 4
O O21 0.57452 0.0819 0.2987 1.0 Uani 0.31199 4
O O22 0.6889 0.2498 0.3304 1.0 Uani 0.31199 4
O O23 0.6161 0.1435 0.1871 1.0 Uani 0.31199 4
O O24 0.55388 0.3388 0.2396 1.0 Uani 0.31199 4
Cl Cl1 0.1078 0.28299 0.34991 1.0 Uani 0.20661 4
O O11 0.07405 0.41 0.28279 1.0 Uani 0.31199 4
O O12 0.0543 0.1454 0.31697 1.0 Uani 0.31199 4
O O13 0.11082 0.3366 0.43558 1.0 Uani 0.31199 4
O O14 0.19014 0.2426 0.36572 1.0 Uani 0.31199 4
N N1 0.09458 0.7607 0.3628 1.0 Uani 0.23537 4
H H1A 0.0584 0.824 0.329 1.0 Uiso 0.56(9) 4
H H1B 0.0812 0.665 0.338 1.0 Uiso 0.56(9) 4
C C11 0.0929 0.7492 0.4552 1.0 Uani 0.29827 4
H H11 0.1313 0.6622 0.491 1.0 Uiso 0.56(9) 4
C C12 0.0049 0.703 0.4375 1.0 Uani 0.29827 4
H H12A -0.0114 0.6055 0.4012 1.0 Uiso 0.56(9) 4
H H12B -0.0333 0.7889 0.4044 1.0 Uiso 0.56(9) 4
H H12C 0.0032 0.6852 0.4958 1.0 Uiso 0.56(9) 4
C C13 0.1219 0.9042 0.5087 1.0 Uani 0.29827 4
H H13A 0.1778 0.9291 0.5172 1.0 Uiso 0.56(9) 4
H H13B 0.122 0.8922 0.5683 1.0 Uiso 0.56(9) 4
H H13C 0.0844 0.9904 0.475 1.0 Uiso 0.56(9) 4
C C14 0.1752 0.8031 0.3579 1.0 Uani 0.29827 4
H H14 0.1918 0.9127 0.3831 1.0 Uiso 0.56(9) 4
C C15 0.157 0.806 0.2562 1.0 Uani 0.29827 4
H H15A 0.1167 0.8897 0.2246 1.0 Uiso 0.56(9) 4
H H15B 0.1345 0.703 0.2284 1.0 Uiso 0.56(9) 4
H H15C 0.2082 0.8269 0.2513 1.0 Uiso 0.56(9) 4
C C16 0.2454 0.6886 0.4154 1.0 Uani 0.29827 4
H H16A 0.2541 0.6916 0.4788 1.0 Uiso 0.56(9) 4
H H16B 0.2963 0.7207 0.4124 1.0 Uiso 0.56(9) 4
H H16C 0.2306 0.5804 0.3916 1.0 Uiso 0.56(9) 4
N N2 0.40327 0.2296 0.27392 1.0 Uani 0.23537 4
H H2A 0.4432 0.167 0.276 1.0 Uiso 0.56(9) 4
H H2B 0.418 0.319 0.264 1.0 Uiso 0.56(9) 4
C C21 0.32467 0.1813 0.1909 1.0 Uani 0.29827 4
H H21 0.3116 0.0693 0.2004 1.0 Uiso 0.56(9) 4
C C22 0.2512 0.2844 0.179 1.0 Uani 0.29827 4
H H22A 0.2428 0.2783 0.234 1.0 Uiso 0.56(9) 4
H H22B 0.2015 0.2464 0.1266 1.0 Uiso 0.56(9) 4
H H22C 0.262 0.3948 0.1686 1.0 Uiso 0.56(9) 4
C C23 0.3428 0.1828 0.1076 1.0 Uani 0.29827 4
H H23A 0.392 0.1186 0.1205 1.0 Uiso 0.56(9) 4
H H23B 0.3524 0.2923 0.0943 1.0 Uiso 0.56(9) 4
H H23C 0.2955 0.1385 0.0549 1.0 Uiso 0.56(9) 4
C C24 0.4043 0.2392 0.3673 1.0 Uani 0.29827 4
H H24 0.363 0.3208 0.3644 1.0 Uiso 0.56(9) 4
C C25 0.4913 0.297 0.4363 1.0 Uani 0.29827 4
H H25A 0.5042 0.397 0.4148 1.0 Uiso 0.56(9) 4
H H25B 0.5325 0.2167 0.4418 1.0 Uiso 0.56(9) 4
H H25C 0.492 0.3139 0.4958 1.0 Uiso 0.56(9) 4
C C26 0.3802 0.0803 0.3943 1.0 Uani 0.29827 4
H H26A 0.3231 0.0546 0.352 1.0 Uiso 0.56(9) 4
H H26B 0.3853 0.0881 0.4562 1.0 Uiso 0.56(9) 4
H H26C 0.417 -0.0034 0.3921 1.0 Uiso 0.56(9) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
Cl 8.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
O 32.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
H 128.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
C 48.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
1.540500
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
191.0 0.00524 180.59129 180.62396
200.0 0.00500 180.62230 180.65553
206.0 0.00485 180.65343 180.68710
204.0 0.00490 180.68462 180.71887
177.0 0.00565 180.71594 180.75072
199.0 0.00503 180.74738 180.78270
206.0 0.00485 180.77892 180.81473
180.0 0.00556 180.81053 180.84695
192.0 0.00521 180.84225 180.87923
189.0 0.00529 180.87411 180.91161
198.0 0.00505 180.90607 180.94411
196.0 0.00510 180.93811 180.97668
202.0 0.00495 180.97025 181.00935
189.0 0.00529 181.00250 181.04219
200.0 0.00500 181.03488 181.07507
181.0 0.00552 181.06732 181.10809
179.0 0.00559 181.09988 181.14114
198.0 0.00505 181.13254 181.17433
202.0 0.00495 181.16530 181.20757
195.0 0.00513 181.19817 181.24092
193.0 0.00518 181.23114 181.27434
187.0 0.00535 181.26418 181.30780
202.0 0.00495 181.29738 181.34138
211.0 0.00474 181.33060 181.37508
199.0 0.00503 181.36400 181.40884
203.0 0.00493 181.39745 181.44266
181.0 0.00552 181.43100 181.47656
193.0 0.00518 181.46468 181.51051
186.0 0.00538 181.49843 181.54448
196.0 0.00510 181.53230 181.57857
203.0 0.00493 181.56625 181.61267
202.0 0.00495 181.60033 181.64688
184.0 0.00543 181.63448 181.68109
173.0 0.00578 181.66872 181.71550
193.0 0.00518 181.70306 181.74988
193.0 0.00518 181.73753 181.78427
205.0 0.00488 181.77206 181.81880
186.0 0.00538 181.80672 181.85335
199.0 0.00503 181.84143 181.88797
199.0 0.00503 181.87628 181.92261
197.0 0.00508 181.91122 181.95738
186.0 0.00538 181.94626 181.99219
188.0 0.00532 181.98135 182.02702
180.0 0.00556 182.01660 182.06195
192.0 0.00521 182.05190 182.09692
187.0 0.00535 182.08733 182.13203
206.0 0.00485 182.12283 182.16716
187.0 0.00535 182.15840 182.20236
200.0 0.00500 182.19412 182.23770
211.0 0.00474 182.22987 182.27307
196.0 0.00510 182.26575 182.30853
204.0 0.00490 182.30176 182.34407
203.0 0.00493 182.33781 182.37973
193.0 0.00518 182.37398 182.41545
186.0 0.00538 182.41025 182.45129
198.0 0.00505 182.44656 182.48720
191.0 0.00524 182.48299 182.52318
198.0 0.00505 182.51955 182.55931
208.0 0.00481 182.55615 182.59547
200.0 0.00500 182.59286 182.63184
181.0 0.00552 182.62965 182.66820
196.0 0.00510 182.66656 182.70473
189.0 0.00529 182.70355 182.74129
185.0 0.00541 182.74063 182.77800
193.0 0.00518 182.77777 182.81479
179.0 0.00559 182.81505 182.85168
169.0 0.00592 182.85239 182.88866
187.0 0.00535 182.88983 182.92578
189.0 0.00529 182.92735 182.96292
190.0 0.00526 182.96497 183.00027
180.0 0.00556 183.00269 183.03770
184.0 0.00543 183.04045 183.07516
184.0 0.00543 183.07832 183.11276
168.0 0.00595 183.11630 183.15045
195.0 0.00513 183.15433 183.18825
191.0 0.00524 183.19249 183.22615
177.0 0.00565 183.23070 183.26413
187.0 0.00535 183.26901 183.30226
176.0 0.00568 183.30743 183.34044
189.0 0.00529 183.34589 183.37872
186.0 0.00538 183.38449 183.41710
183.0 0.00546 183.42313 183.45555
185.0 0.00541 183.46187 183.49416
171.0 0.00585 183.50070 183.53281
196.0 0.00510 183.53961 183.57156
169.0 0.00592 183.57861 183.61046
189.0 0.00529 183.61768 183.64935
184.0 0.00543 183.65685 183.68846
199.0 0.00503 183.69612 183.72755
184.0 0.00543 183.73544 183.76675
181.0 0.00552 183.77487 183.80606
176.0 0.00568 183.81435 183.84546
177.0 0.00565 183.85393 183.88498
184.0 0.00543 183.89362 183.92455
182.0 0.00549 183.93336 183.96423
167.0 0.00599 183.97318 184.00401
166.0 0.00602 184.01309 184.04385
179.0 0.00559 184.05309 184.08380
187.0 0.00535 184.09315 184.12376
183.0 0.00546 184.13332 184.16391
195.0 0.00513 184.17352 184.20416
186.0 0.00538 184.21384 184.32095
185.0 0.00541 184.25423 184.39999
175.0 0.00571 184.29469 184.44150
178.0 0.00562 184.33525 184.48308
186.0 0.00538 184.37585 184.52481
185.0 0.00541 184.41658 184.56664
186.0 0.00538 184.45737 184.60849
187.0 0.00535 184.49823 184.65053
175.0 0.00571 184.53920 184.69264
190.0 0.00526 184.58022 184.73482
196.0 0.00510 184.62131 184.77705
179.0 0.00559 184.66251 184.81953
181.0 0.00552 184.70374 184.86200
179.0 0.00559 184.74504 184.90457
182.0 0.00549 184.78647 184.94730
191.0 0.00524 184.82797 184.99004
182.0 0.00549 184.86949 185.03291
174.0 0.00575 184.91113 185.07590
188.0 0.00532 184.95284 185.11897
184.0 0.00543 184.99463 185.16214
183.0 0.00546 185.03650 185.20543
181.0 0.00552 185.07843 185.24876
187.0 0.00535 185.12041 185.29230
179.0 0.00559 185.16249 185.33585
172.0 0.00581 185.20464 185.37952
192.0 0.00521 185.24687 185.42326
182.0 0.00549 185.28917 185.46713
205.0 0.00488 185.33154 185.51114
182.0 0.00549 185.37396 185.55518
184.0 0.00543 185.41649 185.59929
180.0 0.00556 185.45906 185.64355
173.0 0.00578 185.50172 185.68791
183.0 0.00546 185.54445 185.73236
176.0 0.00568 185.58722 185.77692
184.0 0.00543 185.63008 185.82156
174.0 0.00575 185.67307 185.86635
186.0 0.00538 185.71603 185.91119
190.0 0.00526 185.75912 185.95616
175.0 0.00571 185.80226 186.00121
165.0 0.00606 185.84549 186.04636
180.0 0.00556 185.88876 186.09160
186.0 0.00538 185.93213 186.13701
191.0 0.00524 185.97554 186.18243
173.0 0.00578 186.01903 186.22801
184.0 0.00543 186.06258 186.27367
181.0 0.00552 186.10617 186.31947
180.0 0.00556 186.14987 186.36536
183.0 0.00546 186.19365 186.41133
190.0 0.00526 186.23746 186.45743
166.0 0.00602 186.28134 186.50360
169.0 0.00592 186.32526 186.54984
171.0 0.00585 186.36926 186.59627
160.0 0.00625 186.41339 186.64282
182.0 0.00549 186.45753 186.68939
177.0 0.00565 186.50174 186.73616
178.0 0.00562 186.54604 186.78299
157.0 0.00637 186.59035 186.82991
183.0 0.00546 186.63475 186.87694
173.0 0.00578 186.67920 186.92416
166.0 0.00602 186.72374 186.97144
180.0 0.00556 186.76834 187.01881
173.0 0.00578 186.81296 187.06630
194.0 0.00515 186.85770 187.11395
184.0 0.00543 186.90247 187.16165
189.0 0.00529 186.94730 187.20953
194.0 0.00515 186.99220 187.25748
183.0 0.00546 187.03716 187.30556
180.0 0.00556 187.08215 187.35379
177.0 0.00565 187.12724 187.40208
200.0 0.00500 187.17238 187.45062
179.0 0.00559 187.21758 187.49916
188.0 0.00532 187.26286 187.54788
185.0 0.00541 187.30814 187.59668
174.0 0.00575 187.35352 187.64566
188.0 0.00532 187.39894 187.69478
179.0 0.00559 187.44443 187.74399
197.0 0.00508 187.48997 187.79329
180.0 0.00556 187.53558 187.84282
193.0 0.00518 187.58125 187.89247
182.0 0.00549 187.62695 187.94220
179.0 0.00559 187.67270 187.99211
175.0 0.00571 187.71857 188.04213
183.0 0.00546 187.76442 188.09229
204.0 0.00490 187.81038 188.14268
186.0 0.00538 187.85638 188.19313
173.0 0.00578 187.90242 188.24377
170.0 0.00588 187.94853 188.29457
172.0 0.00581 187.99467 188.34549
188.0 0.00532 188.04088 188.39664
181.0 0.00552 188.08714 188.44789
181.0 0.00552 188.13345 188.49933
172.0 0.00581 188.17984 188.55096
168.0 0.00595 188.22624 188.60275
171.0 0.00585 188.27272 188.65466
194.0 0.00515 188.31923 188.70679
199.0 0.00503 188.36583 188.75908
182.0 0.00549 188.41246 188.81157
181.0 0.00552 188.45914 188.86426
188.0 0.00532 188.50584 188.91707
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205.0 . . .
