#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:53 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1114 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100051.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_2100051
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)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector_area_resol_mean 16.0869
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '1K CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            764
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         3.44
_cod_data_source_file            ps5066sup1.cif
_cod_data_source_block           I
_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 helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_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               2100051
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
174.0593 0.0000000E+00
174.5414 0.2520920
175.0235 0.1812730
175.5057 2.3139999E-03
175.9878 0.1483350
176.4699 0.4132270
176.9520 0.6500130
177.4341 0.7756290
177.9162 0.7915740
178.3984 0.7308080
178.8805 0.4480800
179.3626 0.2392270
179.8447 0.2281910
180.3268 0.4325980
180.8089 0.5256270
181.2911 0.4354530
181.7732 0.2963920
182.2553 0.2161900
182.7374 0.2982010
183.2195 0.3620990
183.7016 0.3559510
184.1838 0.3097570
184.6659 0.2387750
185.1480 0.1433830
185.6301 2.9236000E-02
186.1122 4.3821000E-02
186.5943 0.1514840
187.0765 0.1563910
187.5586 0.1138210
188.0407 0.5641310
188.5228 0.8794500
189.0049 0.8195150
189.4870 0.4335120
189.9692 0.1503640
190.4513 9.3099999E-04
190.9334 7.9778999E-02
191.4155 0.1219860
191.8976 0.1272700
192.3797 0.1072100
192.8619 6.6078000E-02
193.3440 3.1760000E-03
193.8261 7.7180997E-02
194.3082 0.1468120
194.7903 0.2525350
195.2724 0.4731790
195.7546 0.8289700
196.2367 1.164791
196.7188 1.436533
197.2009 1.615158
197.6830 1.615295
198.1651 1.290224
198.6473 0.8554860
199.1294 0.7182450
199.6115 1.006420
200.0936 1.276875
200.5757 1.348030
201.0578 1.276209
201.5400 1.097786
202.0221 0.7721560
202.5042 0.3914830
202.9863 0.2403430
203.4684 0.4608310
203.9505 0.6924590
204.4327 0.8894790
204.9148 1.009495
205.3969 0.9636270
205.8790 0.6539360
206.3611 0.1747800
206.8432 1.7050000E-02
207.3254 0.5559010
207.8075 0.9875200
208.2896 1.058968
208.7717 0.9255680
209.2538 0.8254090
209.7359 0.9135680
210.2181 1.166069
210.7002 1.354492
211.1823 1.384844
211.6644 1.445696
212.1465 1.635307
212.6286 1.876764
213.1108 2.018133
213.5929 1.943264
214.0750 1.677917
214.5571 1.606398
215.0392 1.871271
215.5213 2.156414
216.0035 2.393024
216.4856 2.583229
216.9677 2.735497
217.4498 2.846504
217.9319 2.924429
218.4140 3.098900
218.8962 3.433132
219.3783 3.773911
219.8604 4.069864
220.3425 4.325142
220.8246 4.559845
221.3067 4.782618
221.7889 4.997078
222.2710 5.230597
222.7531 5.486021
223.2352 5.753937
223.7173 6.016144
224.1994 6.280987
224.6816 6.588697
225.1637 6.960785
225.6458 7.402752
226.1279 7.898191
226.6100 8.474045
227.0921 9.074635
227.5743 9.702118
228.0564 10.34464
228.5385 10.89323
229.0206 11.20487
229.5027 11.41600
229.9848 11.81309
230.4670 12.48483
230.9491 13.25204
231.4312 13.96519
231.9133 14.62407
232.3954 15.31376
232.8775 16.16688
233.3597 17.02004
233.8418 17.61855
234.3239 17.81206
234.8060 17.99756
235.2881 18.68551
235.7702 19.94275
236.2524 21.07608
236.7345 21.72651
237.2166 22.16440
237.6987 22.59476
238.1808 23.05650
238.6629 23.52754
239.1451 23.98321
239.6272 24.42498
240.1093 24.84389
240.5914 25.17854
241.0735 25.52153
241.5556 25.95345
242.0378 26.49709
242.5199 27.06839
243.0020 27.58873
243.4841 28.07297
243.9662 28.41612
244.4483 28.45602
244.9305 28.44783
245.4126 28.57780
245.8947 28.86711
246.3768 29.20097
246.8589 29.43719
247.3410 29.57572
247.8232 29.60750
248.3053 29.40275
248.7874 29.18881
249.2695 29.19510
249.7516 29.42275
250.2337 29.59539
250.7159 29.28564
251.1980 28.23101
251.6801 27.40445
252.1622 27.03643
252.6443 26.70848
253.1264 26.18191
253.6086 25.42789
254.0907 24.56350
254.5728 23.73027
255.0549 22.92914
255.5370 22.14764
256.0191 21.39278
256.5013 20.64615
256.9834 19.91406
257.4655 19.19047
257.9476 18.45484
258.4297 17.67880
258.9118 16.83284
259.3940 16.06148
259.8761 15.36077
260.3582 14.72047
260.8403 14.20094
261.3224 13.76121
261.8045 13.24354
262.2867 12.46178
262.7688 11.33274
263.2509 10.54491
263.7330 10.31767
264.2151 10.15359
264.6972 9.835384
265.1794 9.369621
265.6615 8.855415
266.1436 8.366858
266.6257 7.900635
267.1078 7.525156
267.5899 7.299238
268.0721 7.081375
268.5542 6.815161
269.0363 6.506065
269.5184 6.167665
270.0005 5.795656
270.4826 5.401169
270.9648 5.167770
271.4469 5.230549
271.9290 5.275343
272.4111 5.171663
272.8932 4.958050
273.3753 4.735674
273.8575 4.563431
274.3396 4.429453
274.8217 4.271420
275.3038 4.047005
275.7859 3.850979
276.2680 3.749424
276.7502 3.696751
277.2323 3.567070
277.7144 3.271387
278.1965 2.918930
278.6786 2.880960
279.1607 3.375093
279.6429 3.736666
280.1250 3.648802
280.6071 3.315088
281.0892 3.108124
281.5713 3.180677
282.0534 3.377703
282.5356 3.382282
283.0177 3.155535
283.4998 2.930641
283.9819 2.752192
284.4640 2.620594
284.9461 2.542269
285.4283 2.523039
285.9104 2.534718
286.3925 2.517807
286.8746 2.447651
287.3567 2.461468
287.8388 2.701601
288.3210 3.023861
288.8031 3.241522
289.2852 3.339653
289.7673 3.333893
290.2494 3.167328
290.7315 2.851824
291.2137 2.690702
291.6958 2.895975
292.1779 3.192898
292.6600 3.238251
293.1421 2.991385
293.6242 2.752645
294.1064 2.829288
294.5885 3.151440
295.0706 3.326620
295.5527 3.178398
296.0348 2.964663
296.5169 2.929420
296.9991 3.077658
297.4812 3.248392
297.9633 3.355864
298.4454 3.415310
298.9275 3.473743
299.4096 3.493790
299.8918 3.501507
300.3739 3.558737
300.8560 3.670475
301.3381 3.733847
301.8202 3.685345
302.3023 3.570723
302.7845 3.487152
303.2666 3.440390
303.7487 3.413692
304.2308 3.414865
304.7129 3.433580
305.1950 3.429182
305.6772 3.389187
306.1593 3.325079
306.6414 3.231260
307.1235 3.095095
307.6056 3.041140
308.0877 3.212523
308.5699 3.486048
309.0520 3.578461
309.5341 3.401514
310.0162 3.129915
310.4983 2.930376
310.9804 2.793056
311.4626 2.720036
311.9447 2.767530
312.4268 2.860426
312.9089 2.876751
313.3910 2.793625
313.8731 2.688936
314.3553 2.640676
314.8374 2.625139
315.3195 2.561901
315.8016 2.333639
316.2837 2.109495
316.7658 2.115982
317.2480 2.363672
317.7301 2.597815
318.2122 2.661032
318.6943 2.598778
319.1764 2.535408
319.6585 2.486712
320.1407 2.430391
320.6228 2.347572
321.1049 2.240942
321.5870 2.127531
322.0691 2.017754
322.5512 1.902342
323.0334 1.760975
323.5155 1.581907
323.9976 1.418043
324.4797 1.290136
324.9618 1.199192
325.4439 1.157759
325.9261 1.185118
326.4082 1.232756
326.8903 1.218887
327.3724 1.141665
327.8545 1.113800
328.3366 1.220314
328.8188 1.388903
329.3009 1.513239
329.7830 1.582640
330.2651 1.579504
330.7472 1.443512
331.2293 1.201670
331.7115 0.9995800
332.1936 0.8784620
332.6757 0.8002510
333.1578 0.7212490
333.6399 0.6393620
334.1220 0.5955960
334.6042 0.6684880
335.0863 0.7921830
335.5684 0.7389220
336.0505 0.3067740
336.5326 0.1043800
337.0147 0.1970310
337.4969 3.0308001E-02
337.9790 0.1297070
338.4611 0.1663840
338.9432 0.1218190
339.4253 9.5173001E-02
339.9074 0.1012040
340.3896 8.7011002E-02
340.8717 1.7174000E-02
341.3538 8.5758001E-02
341.8359 0.1776770
342.3180 0.2467480
342.8001 0.3027760
343.2823 0.3839360
343.7644 0.5087090
344.2465 0.5106280
344.7286 0.1786100
345.2107 0.2007200
345.6928 0.2572310
346.1750 5.7098001E-02
346.6571 0.4308720
347.1392 0.5955850
347.6213 0.5346410
348.1034 0.4533940
348.5855 0.3193280
349.0677 0.1917690
349.5498 0.1224400
350.0319 9.9616997E-02
350.5140 5.5489998E-02
350.9961 6.7486003E-02
351.4782 0.2339380
351.9604 0.2757340
352.4425 6.0089000E-02
352.9246 9.7554997E-02
353.4067 3.6807999E-02
353.8888 0.1380810
354.3709 0.2459030
354.8531 0.2146820
355.3352 8.4201999E-02
355.8173 9.1309004E-02
356.2994 0.4119780
356.7815 0.5284120
357.2636 0.2141360
357.7458 0.2114540
358.2279 0.4221520
358.7100 0.3613110
359.1921 0.2256740
359.6742 0.2465920
360.1563 0.4802400
360.6385 0.5654850
361.1206 0.3635230
361.6027 0.1549930
362.0848 0.1097930
362.5669 0.1963520
363.0490 0.2807060
363.5312 0.2716290
364.0133 0.1804240
364.4954 9.7554997E-02
364.9775 3.1286001E-02
365.4596 8.9233004E-02
365.9417 2.6260000E-03
366.4239 0.1541310
366.9060 0.2861400
367.3881 0.3550280
367.8702 0.3757510
368.3523 0.3763050
368.8344 0.3200340
369.3166 0.3054680
369.7987 0.3401390
370.2808 0.4070360
370.7629 0.5135560
371.2450 0.6489830
371.7271 0.7697830
372.2093 0.8227230
372.6914 0.7921730
373.1735 0.7967680
373.6556 0.9300460
374.1377 1.003368
374.6198 0.8761770
375.1020 0.6378920
375.5841 0.4800820
376.0662 0.5314730
376.5483 0.7480490
377.0304 0.9217510
377.5125 1.040030
377.9947 1.127800
378.4768 1.191044
378.9589 1.227200
379.4410 0.8311330
379.9231 1.311892
380.4052 1.592932
380.8874 1.684958
381.3695 1.022102
381.8516 1.333883
382.3337 1.254995
382.8158 1.160017
383.2979 1.608818
383.7801 1.055437
384.2622 1.495489
384.7443 1.538887
385.2264 1.763741
385.7085 1.595501
386.1906 1.548592
386.6728 1.894793
387.1549 2.023224
387.6370 1.809507
388.1191 2.045530
388.6012 1.477835
389.0833 1.615307
389.5655 2.056990
390.0476 1.959663
390.5297 2.107267
391.0118 1.912823
391.4939 1.665199
391.9760 1.621923
392.4582 1.821211
392.9403 2.036505
393.4224 2.062981
393.9045 1.933697
394.3866 1.856083
394.8687 1.891556
395.3509 1.940723
395.8330 1.893061
396.3151 1.772381
396.7972 1.658112
397.2793 1.570581
397.7614 1.511013
398.2436 1.486021
398.7257 1.497234
399.2078 1.519342
399.6899 1.584032
400.1720 1.632401
400.6541 1.531414
401.1363 1.177841
401.6184 0.8523580
402.1005 0.7922310
402.5826 0.9251630
403.0647 0.9633460
403.5468 0.7809240
404.0290 0.5324990
404.5111 0.4522090
404.9932 0.5685920
405.4753 0.6457710
405.9574 0.6045170
406.4395 0.5308740
406.9217 0.5170170
407.4038 0.5609380
407.8859 0.5774820
408.3680 0.4936490
408.8501 0.3247530
409.3322 0.2193510
409.8144 0.2369370
410.2965 0.2375550
410.7786 0.1402150
411.2607 2.5879999E-03
411.7428 0.1057360
412.2249 0.1649090
412.7071 0.1630900
413.1892 6.6010997E-02
413.6713 0.2709560
414.1534 0.3981230
414.6355 0.1743550
415.1176 9.7290002E-02
415.5998 0.2508540
416.0819 0.2752720
416.5640 0.1853260
417.0461 2.9301001E-02
417.5282 0.3726980
418.0103 0.5675320
418.4925 0.4548590
418.9746 0.3591800
419.4567 0.3670880
419.9388 0.4280820
420.4209 0.4600320
420.9030 0.4216960
421.3852 0.3669340
421.8673 0.4135420
422.3494 0.6041620
422.8315 0.7777140
423.3136 0.9400200
423.7957 1.082130
424.2779 1.184345
424.7600 1.247032
425.2421 1.301573
425.7242 1.387552
426.2063 1.496912
426.6884 1.534975
427.1706 1.426516
427.6527 1.375906
428.1348 1.525406
428.6169 1.766254
429.0990 1.941898
429.5811 1.989948
430.0633 1.978111
430.5454 1.966549
431.0275 1.953920
431.5096 2.015301
431.9917 2.225969
432.4738 2.466600
432.9560 2.596783
433.4381 2.618067
433.9202 2.661213
434.4023 2.790262
434.8844 2.980759
435.3665 3.192230
435.8487 3.421911
436.3308 3.673019
436.8129 3.987341
437.2950 4.322557
437.7771 4.519146
438.2592 4.441399
438.7414 4.366827
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