#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:17:08 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1060 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100047.rod $
#------------------------------------------------------------------------------
#
# 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_2100047
loop_
_publ_author_name
'Missen, O. P.'
'Mills, S. J.'
'Welch, M. D.'
'Spratt, J.'
'Rumsey, M. S.'
'Birch, W. D.'
'Brugger, J.'
_publ_section_title
;
 The crystal structure of cesbronite, Cu~3~TeO~4~(OH)~4~: a novel sheet
 tellurate topology
;
_journal_coeditor_code           PS5066SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              ''
_journal_paper_doi               10.1107/S205252061701647X
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        R080003
_chemical_formula_moiety         'Cu3 O8 Te H4'
_chemical_formula_sum            'Cu3 H4 O8 Te'
_chemical_formula_weight         446.22
_chemical_name_common            cesbronite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-17 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.93172(16)
_cell_length_b                   11.8414(6)
_cell_length_c                   8.6047(4)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      31.1200
_cell_measurement_theta_min      5.8860
_cell_volume                     298.72(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version
 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
;
_computing_data_collection
;CrysAlisPro, Agilent Technologies, Version
 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
;
_computing_data_reduction
;CrysAlisPro, Agilent Technologies, Version
 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               2108156
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R080003.rod
_rod_data_source.block           3500000
_rod_database.code               2100047
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 2108156 COD http://www.crystallography.net/cod/2108156.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
153.1887 0.0000000E+00
153.6708 0.9881900
154.1529 1.757813
154.6351 1.775879
155.1172 1.602692
155.5993 1.670563
156.0814 1.929352
156.5635 2.193237
157.0456 2.845123
157.5278 2.986542
158.0099 2.751038
158.4920 2.998932
158.9741 3.518738
159.4562 3.528656
159.9383 2.164185
160.4205 0.9322200
160.9026 0.4682920
161.3847 0.9419860
161.8668 1.638733
162.3489 2.859924
162.8310 4.280670
163.3132 5.202484
163.7953 4.434753
164.2774 3.546448
164.7595 3.498444
165.2416 4.289063
165.7237 5.230957
166.2059 6.398102
166.6880 7.641907
167.1701 8.612518
167.6522 9.110229
168.1343 9.119263
168.6164 8.419739
169.0985 6.820892
169.5807 5.426056
170.0628 5.435211
170.5449 6.362579
171.0270 7.079102
171.5091 7.028656
171.9912 7.254883
172.4734 7.915741
172.9555 8.814850
173.4376 9.684448
173.9197 10.55624
174.4018 11.21561
174.8839 11.52197
175.3661 11.08319
175.8482 10.27332
176.3303 9.411591
176.8124 9.049011
177.2945 9.022644
177.7766 9.093689
178.2588 9.433044
178.7409 9.533142
179.2230 9.093231
179.7051 8.356628
180.1872 7.571777
180.6693 6.726807
181.1515 5.931732
181.6336 5.336243
182.1157 4.932068
182.5978 4.653809
183.0799 4.503876
183.5620 4.448059
184.0442 4.376068
184.5263 4.245911
185.0084 4.122375
185.4905 4.210724
185.9726 4.494781
186.4547 4.666901
186.9369 4.456665
187.4190 3.928375
187.9011 3.338379
188.3832 2.776520
188.8653 2.157135
189.3474 1.188385
189.8296 0.1455990
190.3117 1.417725
190.7938 2.277069
191.2759 2.749390
191.7580 3.045288
192.2401 3.197510
192.7223 3.208344
193.2044 3.065460
193.6865 2.755524
194.1686 2.359100
194.6507 1.869843
195.1328 1.303162
195.6150 0.9700620
196.0971 1.014984
196.5792 1.347900
197.0613 1.671936
197.5434 2.027130
198.0255 2.210968
198.5077 1.870667
198.9898 0.9705510
199.4719 0.4247130
199.9540 0.5926510
200.4361 1.303314
200.9182 1.539001
201.4004 1.177979
201.8825 0.7117610
202.3646 0.7232670
202.8467 1.297760
203.3288 1.616821
203.8109 1.410614
204.2931 0.7469790
204.7752 0.1866150
205.2573 0.2922970
205.7394 0.6264340
206.2215 0.6226200
206.7036 0.1448970
207.1858 4.5288000E-02
207.6679 0.6718140
208.1500 1.956635
208.6321 2.778503
209.1142 2.953125
209.5963 3.009796
210.0785 3.592102
210.5606 4.874664
211.0427 6.186371
211.5248 7.073242
212.0069 7.549225
212.4890 8.215820
212.9712 9.147552
213.4533 10.16565
213.9354 11.07330
214.4175 11.88577
214.8996 12.57224
215.3817 13.10992
215.8639 13.49121
216.3460 13.90942
216.8281 14.40121
217.3102 14.87677
217.7923 15.17328
218.2744 15.13751
218.7565 15.31592
219.2387 15.95538
219.7208 17.08453
220.2029 17.75186
220.6850 17.65186
221.1671 17.42392
221.6492 17.82660
222.1314 19.20279
222.6135 20.42725
223.0956 21.13315
223.5777 21.30322
224.0598 21.83768
224.5419 22.82330
225.0241 24.08527
225.5062 25.51398
225.9883 27.24725
226.4704 28.80548
226.9525 29.91406
227.4346 30.55194
227.9168 31.74091
228.3989 33.66183
228.8810 35.94617
229.3631 38.14398
229.8452 40.08115
230.3273 42.32513
230.8095 45.04553
231.2916 48.26126
231.7737 51.52563
232.2558 54.76196
232.7379 58.13123
233.2200 61.72153
233.7022 65.43793
234.1843 69.53412
234.6664 74.07098
235.1485 79.00937
235.6306 84.29578
236.1127 90.23688
236.5949 96.28659
237.0770 101.8495
237.5591 106.2700
238.0412 111.4555
238.5233 117.9569
239.0054 125.8044
239.4876 133.1037
239.9697 139.5509
240.4518 145.8681
240.9339 152.7591
241.4160 160.6785
241.8981 168.2293
242.3803 174.8849
242.8624 180.7241
243.3445 187.3996
243.8266 195.3257
244.3087 203.6781
244.7908 211.7344
245.2730 219.1266
245.7551 226.9420
246.2372 235.4254
246.7193 244.5172
247.2014 253.5257
247.6835 262.1277
248.1657 270.8381
248.6478 279.9494
249.1299 289.6646
249.6120 299.5626
250.0941 309.7602
250.5762 320.1786
251.0584 330.0853
251.5405 339.0013
252.0226 347.9684
252.5047 357.7282
252.9868 369.1017
253.4689 379.5811
253.9511 389.1354
254.4332 397.6573
254.9153 404.3458
255.3974 409.1166
255.8795 412.2407
256.3616 414.0171
256.8438 415.0207
257.3259 413.2607
257.8080 408.0620
258.2901 399.9888
258.7722 391.0816
259.2543 381.2239
259.7365 370.7093
260.2186 359.5156
260.7007 347.8764
261.1828 334.9792
261.6649 320.3383
262.1470 304.6042
262.6292 289.0406
263.1113 273.3645
263.5934 258.5838
264.0755 245.3174
264.5576 233.6754
265.0397 222.7833
265.5219 212.6386
266.0040 203.1627
266.4861 193.9037
266.9682 184.9076
267.4503 176.1980
267.9324 167.9598
268.4146 160.0778
268.8967 152.6637
269.3788 145.6473
269.8609 139.1822
270.3430 133.8660
270.8251 130.0390
271.3073 126.2534
271.7894 121.8858
272.2715 116.8301
272.7536 112.2284
273.2357 108.0612
273.7178 104.4232
274.2000 101.6049
274.6821 99.83411
275.1642 97.86798
275.6463 94.99835
276.1284 91.21774
276.6105 88.72766
277.0927 87.89639
277.5748 87.55350
278.0569 86.03091
278.5390 83.14325
279.0211 80.69894
279.5032 79.40509
279.9854 79.13626
280.4675 78.62802
280.9496 77.82642
281.4317 76.98666
281.9138 76.38562
282.3959 76.03281
282.8781 75.76642
283.3602 75.63095
283.8423 75.54056
284.3244 74.92053
284.8065 73.63751
285.2886 72.63495
285.7708 73.03259
286.2529 74.74182
286.7350 76.09903
287.2171 76.61334
287.6992 76.64929
288.1813 77.27826
288.6635 78.52960
289.1456 79.80551
289.6277 80.45297
290.1098 80.61514
290.5919 81.28610
291.0740 82.74908
291.5562 84.61066
292.0383 86.15033
292.5204 87.38715
293.0025 88.42548
293.4846 89.28909
293.9667 90.01807
294.4489 90.78015
294.9310 91.65262
295.4131 92.46692
295.8952 92.78516
296.3773 92.70935
296.8594 92.89282
297.3416 93.72351
297.8237 95.07220
298.3058 96.78442
298.7879 98.98407
299.2700 101.0660
299.7521 101.9510
300.2343 102.0353
300.7164 102.4826
301.1985 104.2154
301.6806 106.5442
302.1627 108.4604
302.6448 109.9516
303.1270 110.9868
303.6091 111.1684
304.0912 110.8703
304.5733 110.8744
305.0554 111.6440
305.5375 112.8167
306.0197 114.2342
306.5018 115.8441
306.9839 116.9930
307.4660 116.9561
307.9481 116.2488
308.4302 115.5910
308.9124 115.2167
309.3945 114.9509
309.8766 114.7368
310.3587 114.5412
310.8408 114.1849
311.3229 113.5544
311.8051 112.6991
312.2872 111.6516
312.7693 110.3297
313.2514 109.0149
313.7335 107.7512
314.2156 106.5930
314.6978 105.6877
315.1799 105.4606
315.6620 105.3191
316.1441 104.8723
316.6262 103.9686
317.1083 102.8282
317.5905 101.5171
318.0726 100.0286
318.5547 98.33295
319.0368 96.30911
319.5189 94.20673
320.0010 92.15149
320.4832 90.14059
320.9653 88.19067
321.4474 86.47818
321.9295 84.77704
322.4116 82.82339
322.8937 80.00006
323.3759 77.46979
323.8580 75.88409
324.3401 75.35446
324.8222 74.07477
325.3043 71.02274
325.7864 67.53989
326.2686 64.66019
326.7507 62.96161
327.2328 61.33807
327.7149 59.62488
328.1970 57.85013
328.6791 56.18427
329.1613 54.77881
329.6434 53.37289
330.1255 51.83136
330.6076 49.93649
331.0897 48.22318
331.5718 46.88083
332.0540 45.71835
332.5361 44.17914
333.0182 42.12689
333.5003 39.85437
333.9824 37.46072
334.4645 34.84445
334.9467 32.36444
335.4288 30.01688
335.9109 27.82840
336.3930 25.86105
336.8751 24.01624
337.3572 22.60382
337.8394 21.86154
338.3215 21.84534
338.8036 21.34808
339.2857 20.25940
339.7678 18.87668
340.2499 17.39752
340.7320 15.78812
341.2141 14.45334
341.6963 13.53198
342.1784 12.96588
342.6605 12.58478
343.1426 12.45499
343.6247 12.22031
344.1068 11.55112
344.5890 10.44925
345.0711 9.175018
345.5532 7.744019
346.0353 6.284668
346.5174 4.958923
346.9995 3.745575
347.4817 2.865204
347.9638 2.704865
348.4459 3.049805
348.9280 3.066315
349.4101 2.654663
349.8922 2.071136
350.3744 1.673187
350.8565 1.383820
351.3386 0.9382320
351.8207 7.3638998E-02
352.3028 0.9205320
352.7849 1.600311
353.2671 1.963776
353.7492 2.156738
354.2313 2.389282
354.7134 2.511780
355.1955 2.254517
355.6776 1.075592
356.1598 4.4098001E-02
356.6419 0.3656620
357.1240 1.762543
357.6061 2.945923
358.0882 2.937225
358.5703 2.456482
359.0525 2.193085
359.5346 2.352997
360.0167 2.619720
360.4988 2.956665
360.9809 3.267578
361.4630 3.342590
361.9452 2.839600
362.4273 2.293823
362.9094 2.088440
363.3915 2.388733
363.8736 2.424194
364.3557 1.477600
364.8379 0.2910460
365.3200 0.2648320
365.8021 0.7232970
366.2842 1.662781
366.7663 2.024384
367.2484 1.789337
367.7306 1.654572
368.2127 1.843536
368.6948 2.056152
369.1769 2.094086
369.6590 1.647247
370.1411 1.385986
370.6233 1.460419
371.1054 1.756989
371.5875 1.832855
372.0696 1.424377
372.5517 1.115753
373.0338 1.228210
373.5160 2.099518
373.9981 2.409821
374.4802 1.995056
374.9623 1.157410
375.4444 0.3434140
375.9265 0.4941100
376.4087 1.186493
376.8908 1.652130
377.3729 1.899506
377.8550 2.195526
378.3371 2.590942
378.8192 2.894470
379.3014 2.780365
379.7835 2.213104
380.2656 2.037994
380.7477 2.551331
381.2298 3.425049
381.7119 3.770721
382.1941 3.572571
382.6762 3.386139
383.1583 3.689880
383.6404 4.333771
384.1225 4.701080
384.6046 4.688324
385.0868 4.548706
385.5689 4.565430
386.0510 4.721588
386.5331 4.948273
387.0152 5.333466
387.4973 5.726776
387.9795 5.847076
388.4616 5.697083
388.9437 5.595062
389.4258 5.732544
389.9079 6.095276
390.3900 6.685394
390.8722 7.729187
391.3543 8.737213
391.8364 9.428162
392.3185 9.798187
392.8006 9.852509
393.2827 9.442932
393.7649 8.809540
394.2470 8.040833
394.7291 6.981750
395.2112 6.243408
395.6933 6.436615
396.1754 6.989594
396.6576 7.050873
397.1397 5.889618
397.6218 4.695068
398.1039 3.842560
398.5860 3.372406
399.0681 2.964142
399.5503 2.625061
400.0324 2.317322
400.5145 2.010559
400.9966 1.489899
401.4787 1.295105
401.9608 1.750885
402.4430 2.594177
402.9251 2.738678
403.4072 1.747925
403.8893 0.7246700
404.3714 0.1931150
404.8535 0.2873230
405.3357 0.2849730
405.8178 0.1473690
406.2999 4.0405001E-02
406.7820 0.1817320
407.2641 0.2937930
407.7462 0.2572630
408.2284 5.4198999E-02
408.7105 0.5433650
409.1926 0.7142940
409.6747 0.5418400
410.1568 0.2289430
410.6389 6.6711001E-02
411.1211 0.3404850
411.6032 0.6738280
412.0853 1.182312
412.5674 1.543671
413.0495 1.078979
413.5316 8.9934997E-02
414.0138 1.152954
414.4959 1.464752
414.9780 1.414978
415.4601 1.660828
415.9422 2.300476
416.4243 3.015839
416.9065 3.550537
417.3886 3.952118
417.8707 4.291656
418.3528 4.364990
418.8349 4.599304
419.3170 5.438019
419.7992 6.777771
420.2813 7.970001
420.7634 8.426056
421.2455 8.818970
421.7276 9.717773
422.2097 11.65790
422.6919 13.17624
423.1740 13.39819
423.6561 13.02652
424.1382 13.18774
424.6203 14.49753
425.1024 15.97424
425.5846 17.23755
426.0667 18.21704
426.5488 19.94174
427.0309 23.14459
427.5130 26.50620
427.9951 29.11002
428.4773 30.75287
428.9594 31.95416
429.4415 32.41034
429.9236 32.64117
430.4057 34.06476
430.8878 37.00458
431.3700 40.01373
431.8521 42.38263
432.3342 44.15179
432.8163 46.70459
433.2984 50.17838
433.7805 53.94836
434.2627 57.26779
434.7448 60.18845
435.2269 63.18179
435.7090 66.35043
436.1911 69.73477
436.6732 73.49631
437.1554 77.59985
437.6375 81.66016
438.1196 85.22113
438.6017 88.62067
439.0838 92.45236
439.5659 96.84595
440.0480 101.3786
440.5302 106.0511
441.0123 110.6099
441.4944 114.6310
441.9765 117.0899
442.4586 119.6704
442.9407 123.4729
443.4229 128.3865
443.9050 133.6313
444.3871 139.7380
444.8692 145.4573
445.3513 149.8251
445.8334 151.6431
446.3156 154.0143
446.7977 157.7348
447.2798 162.2982
447.7619 166.8142
448.2440 171.3990
448.7261 175.6887
449.2083 179.3607
449.6904 182.3675
450.1725 186.1127
450.6546 191.1227
451.1367 196.1599
451.6188 200.1844
452.1010 202.8603
452.5831 205.7838
453.0652 209.2853
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