#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:28:00 +0300 (Thu, 26 Apr 2018) $
#$Revision: 467 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100003.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_2100003
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
_publ_section_title
;
 Structural chemistry of copper and zinc minerals. II. Stereochemistry of
 copper(II) and iodine(V) in bellingerite, 3Cu(IO3)2.2H2O Locality:
 Chuquicamata, Chile
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              965
_journal_page_last               974
_journal_paper_doi               10.1107/S0567740874004110
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        R050607
_chemical_formula_sum            'Cu3 H4 I6 O20'
_chemical_name_mineral           Bellingerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.096
_cell_angle_beta                 92.945
_cell_angle_gamma                96.952
_cell_length_a                   7.2560
_cell_length_b                   7.9503
_cell_length_c                   7.8559
_cell_volume                     432.702
_exptl_crystal_density_diffrn    4.897
_cod_original_formula_sum        'Cu3 I6 O20 H4'
_cod_database_code               9007588
_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            R050607.rod
_rod_data_source.block           3500000
_rod_database.code               2100003
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 9007588 COD http://www.crystallography.net/cod/9007588.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
149.9194 0.0000000E+00
150.4015 7.1167000E-02
150.8836 0.6985320
151.3657 1.676834
151.8479 2.419022
152.3300 2.474640
152.8121 1.432648
153.2942 1.797836
153.7763 4.799438
154.2584 7.797592
154.7406 9.310440
155.2227 9.312485
155.7048 8.887314
156.1869 9.271591
156.6690 10.83899
157.1511 11.79820
157.6333 10.76051
158.1154 9.846817
158.5975 11.48360
159.0796 16.24704
159.5617 21.70113
160.0438 24.32040
160.5260 24.00227
161.0081 24.27881
161.4902 26.33119
161.9723 29.56447
162.4544 32.74745
162.9365 35.54749
163.4187 38.06165
163.9008 40.42902
164.3829 42.62535
164.8650 44.72560
165.3471 46.45731
165.8292 47.96888
166.3113 50.32211
166.7935 54.71736
167.2756 59.10855
167.7577 61.85974
168.2398 62.94850
168.7219 63.57738
169.2040 65.02778
169.6862 67.41488
170.1683 68.82663
170.6504 68.40858
171.1325 67.24964
171.6146 66.28466
172.0967 65.73789
172.5789 65.61632
173.0610 66.68784
173.5431 67.94287
174.0252 67.71483
174.5073 65.18658
174.9894 60.55771
175.4716 56.21190
175.9537 51.99012
176.4358 47.72769
176.9179 44.78653
177.4000 42.41235
177.8821 40.06018
178.3643 39.22435
178.8464 38.68872
179.3285 36.50236
179.8106 32.00829
180.2927 26.23087
180.7748 21.77953
181.2570 19.01291
181.7391 17.00983
182.2212 15.87865
182.7033 15.47771
183.1854 15.75750
183.6675 16.82612
184.1497 18.26241
184.6318 18.67176
185.1139 17.91466
185.5960 16.68576
186.0781 14.91817
186.5602 12.80871
187.0423 10.84937
187.5245 9.120949
188.0066 7.894997
188.4887 7.778633
188.9708 9.718651
189.4529 11.13211
189.9350 9.710373
190.4172 5.753922
190.8993 2.515366
191.3814 1.821472
191.8635 2.550949
192.3456 3.036407
192.8277 3.104195
193.3099 2.940857
193.7920 2.886948
194.2741 3.042778
194.7562 2.541901
195.2383 8.4229000E-02
195.7204 3.069016
196.2026 4.806572
196.6847 4.714798
197.1668 3.779900
197.6489 3.662689
198.1310 4.938530
198.6131 5.344162
199.0953 3.213722
199.5774 0.4759520
200.0595 0.9452060
200.5416 0.2175900
201.0237 1.466484
201.5058 1.192230
201.9880 3.121353
202.4701 5.563431
202.9522 3.739906
203.4343 0.3953170
203.9164 1.711243
204.3985 1.314903
204.8807 0.7846150
205.3628 2.226585
205.8449 2.746002
206.3270 2.824707
206.8091 2.041969
207.2912 1.036423
207.7733 0.7150880
208.2555 1.286636
208.7376 2.533478
209.2197 3.662827
209.7018 5.065239
210.1839 5.871880
210.6660 5.494621
211.1482 4.566490
211.6303 3.905388
212.1124 3.919746
212.5945 4.537041
213.0766 5.517578
213.5587 7.589569
214.0409 9.148895
214.5230 9.454773
215.0051 9.067245
215.4872 9.023895
215.9693 9.894470
216.4514 11.39532
216.9336 12.46535
217.4157 12.98125
217.8978 13.35365
218.3799 13.67651
218.8620 13.95443
219.3441 14.25213
219.8263 14.67720
220.3084 15.07739
220.7905 15.00173
221.2726 14.07466
221.7547 13.34428
222.2368 13.59554
222.7190 14.57020
223.2011 15.16150
223.6832 14.69809
224.1653 13.74346
224.6474 13.51447
225.1295 14.42737
225.6117 15.07209
226.0938 14.06263
226.5759 11.64440
227.0580 9.955925
227.5401 10.10835
228.0222 11.21139
228.5043 12.11420
228.9865 12.66858
229.4686 13.02135
229.9507 13.33694
230.4328 13.61338
230.9149 13.73819
231.3970 13.48758
231.8792 13.21088
232.3613 13.17737
232.8434 13.42597
233.3255 13.90394
233.8076 14.92511
234.2897 16.63213
234.7719 17.22306
235.2540 14.83159
235.7361 12.15473
236.2182 11.09490
236.7003 11.86035
237.1824 12.91178
237.6646 12.29192
238.1467 9.537201
238.6288 7.756317
239.1109 8.338646
239.5930 9.308510
240.0751 9.743820
240.5573 9.497437
241.0394 8.879715
241.5215 8.069191
242.0036 6.910507
242.4857 6.191765
242.9678 6.467285
243.4500 6.780914
243.9321 6.425430
244.4142 5.470978
244.8963 4.693504
245.3784 5.164619
245.8605 7.435745
246.3427 8.924561
246.8248 9.305351
247.3069 9.260139
247.7890 8.871681
248.2711 8.260086
248.7532 7.699051
249.2354 7.616547
249.7175 8.282364
250.1996 8.509438
250.6817 7.560333
251.1638 6.844879
251.6459 7.350784
252.1281 8.861931
252.6102 10.23712
253.0923 10.15244
253.5744 8.120621
254.0565 7.283897
254.5386 8.763977
255.0208 10.42545
255.5029 11.41096
255.9850 11.56513
256.4671 11.12868
256.9492 10.33451
257.4313 9.131889
257.9135 8.603760
258.3956 9.253319
258.8777 9.653381
259.3598 9.026009
259.8419 7.876175
260.3240 7.180099
260.8062 7.890663
261.2883 9.906830
261.7704 10.52372
262.2525 9.199905
262.7346 7.773445
263.2167 6.410904
263.6989 5.337257
264.1810 5.217216
264.6631 6.627838
265.1452 9.303062
265.6273 11.04298
266.1094 11.71356
266.5916 11.90988
267.0737 11.88555
267.5558 11.52827
268.0379 10.40305
268.5200 8.080238
269.0021 5.006508
269.4843 3.086014
269.9664 2.764908
270.4485 2.769730
270.9306 3.030273
271.4127 3.335609
271.8948 3.067154
272.3770 1.776978
272.8591 8.2061999E-02
273.3412 0.2304230
273.8233 1.635841
274.3054 2.924309
274.7875 2.265625
275.2697 0.5108950
275.7518 0.7177050
276.2339 0.8050380
276.7160 0.2746050
277.1981 0.1150590
277.6802 0.4274440
278.1623 0.5438390
278.6444 0.1354830
279.1266 0.5605930
279.6087 1.200111
280.0908 1.732407
280.5729 2.053589
281.0550 1.738266
281.5371 0.7373280
282.0193 0.4099810
282.5014 1.820984
282.9835 3.868340
283.4656 5.025780
283.9477 5.030609
284.4298 4.183952
284.9120 2.124123
285.3941 0.9046250
285.8762 2.657150
286.3583 1.853729
286.8404 9.0309002E-02
287.3225 1.563698
287.8047 2.416641
288.2868 2.903923
288.7689 3.170929
289.2510 3.219795
289.7331 3.055267
290.2152 2.531975
290.6974 1.880463
291.1795 1.323845
291.6616 0.8680880
292.1437 0.4381260
292.6258 0.1787720
293.1079 0.7499240
293.5901 0.7178120
294.0722 0.5744930
294.5543 1.816948
295.0364 1.470474
295.5185 0.3453980
296.0006 1.312386
296.4828 0.4214320
296.9649 3.177780
297.4470 3.792831
297.9291 1.219215
298.4112 1.261368
298.8933 0.8298340
299.3755 1.992279
299.8576 3.928391
300.3397 3.472878
300.8218 2.089073
301.3039 1.873772
301.7860 2.973061
302.2682 4.104019
302.7503 4.239891
303.2324 3.781448
303.7145 4.205376
304.1966 6.090584
304.6787 8.522690
305.1609 10.55393
305.6430 12.23858
306.1251 13.93736
306.6072 15.81184
307.0893 17.81122
307.5714 19.85599
308.0536 21.97437
308.5357 24.02708
309.0178 25.89565
309.4999 27.60502
309.9820 29.17538
310.4641 29.76550
310.9463 30.54847
311.4284 33.84311
311.9105 40.20621
312.3926 46.16095
312.8747 49.16480
313.3568 50.21262
313.8390 50.88193
314.3211 51.16852
314.8032 51.49553
315.2853 51.98073
315.7674 52.60596
316.2495 54.56278
316.7317 59.65331
317.2138 65.73709
317.6959 69.43188
318.1780 69.86522
318.6601 69.56379
319.1422 70.01589
319.6243 71.23356
320.1064 73.44443
320.5886 77.36765
321.0707 81.59571
321.5528 84.32324
322.0349 85.47842
322.5170 86.49096
322.9991 88.34291
323.4813 90.64778
323.9634 92.23387
324.4455 92.66572
324.9276 92.81313
325.4097 93.66286
325.8918 95.05668
326.3740 96.14948
326.8561 96.27726
327.3382 96.05035
327.8203 96.75989
328.3024 98.78946
328.7845 100.2586
329.2667 99.28917
329.7488 96.65254
330.2309 94.17561
330.7130 92.24068
331.1951 90.57716
331.6772 88.85038
332.1594 87.06279
332.6415 85.66290
333.1236 85.06639
333.6057 84.93361
334.0878 84.57986
334.5699 84.12418
335.0521 83.22292
335.5342 81.27502
336.0163 78.57619
336.4984 76.31466
336.9805 74.86640
337.4626 74.10870
337.9448 74.12033
338.4269 75.11683
338.9090 75.39903
339.3911 73.94941
339.8732 71.39089
340.3553 68.82355
340.8375 66.42820
341.3196 64.20942
341.8017 62.05624
342.2838 59.98706
342.7659 58.60353
343.2480 58.47713
343.7302 58.77872
344.2123 58.86087
344.6944 58.67480
345.1765 58.09207
345.6586 56.82765
346.1407 55.06140
346.6229 53.90681
347.1050 53.69243
347.5871 53.81529
348.0692 54.37991
348.5513 55.10954
349.0334 54.86978
349.5156 52.80931
349.9977 49.63040
350.4798 47.33876
350.9619 46.01843
351.4440 45.33984
351.9261 45.79543
352.4083 46.49509
352.8904 45.84952
353.3725 43.24976
353.8546 39.87941
354.3367 37.35366
354.8188 35.64156
355.3010 34.89491
355.7831 36.15580
356.2652 37.77549
356.7473 38.38196
357.2294 37.83911
357.7115 36.70072
358.1937 35.25717
358.6758 33.43728
359.1579 32.23780
359.6400 32.20980
360.1221 32.05848
360.6042 31.01920
361.0863 29.48891
361.5685 28.44634
362.0506 28.42285
362.5327 29.05186
363.0148 29.03733
363.4969 27.39840
363.9790 26.39889
364.4612 27.20248
364.9433 28.49588
365.4254 28.52856
365.9075 26.75342
366.3896 24.14665
366.8717 22.22988
367.3539 21.19804
367.8360 20.54509
368.3181 20.54851
368.8002 20.69048
369.2823 20.68673
369.7644 20.48627
370.2466 20.09466
370.7287 19.45088
371.2108 18.51054
371.6929 18.14381
372.1750 18.97643
372.6571 19.66830
373.1393 19.81045
373.6214 19.53983
374.1035 19.05885
374.5856 18.45371
375.0677 17.87482
375.5498 17.85794
376.0320 19.18813
376.5141 19.89885
376.9962 19.33770
377.4783 18.42256
377.9604 17.98982
378.4425 18.22624
378.9247 18.68826
379.4068 18.78544
379.8889 18.44115
380.3710 17.99306
380.8531 17.22388
381.3352 16.54554
381.8174 16.16251
382.2995 16.03610
382.7816 15.96383
383.2637 15.66795
383.7458 15.29195
384.2279 15.95918
384.7101 18.66995
385.1922 20.90323
385.6743 22.06355
386.1564 22.33690
386.6385 21.63139
387.1206 19.71660
387.6028 17.84912
388.0849 18.44408
388.5670 22.20214
389.0491 25.07257
389.5312 26.11726
390.0133 25.91180
390.4955 24.08550
390.9776 20.84016
391.4597 18.18216
391.9418 18.03619
392.4239 19.97903
392.9060 21.56641
393.3882 22.63614
393.8703 23.31165
394.3524 23.58537
394.8345 23.56358
395.3166 23.45026
395.7987 23.30059
396.2809 23.11330
396.7630 23.01775
397.2451 23.04636
397.7272 22.56796
398.2093 20.79815
398.6914 18.64970
399.1736 17.66452
399.6557 18.25536
400.1378 18.78115
400.6199 18.38217
401.1020 17.17483
401.5841 15.30103
402.0662 12.60255
402.5483 9.827576
403.0305 7.694740
403.5126 6.159019
403.9947 5.640450
404.4768 7.893723
404.9589 10.08697
405.4410 8.694435
405.9232 3.985390
406.4053 0.1177060
406.8874 0.1938290
407.3695 3.244953
407.8516 4.104286
408.3337 0.8398020
408.8159 2.049137
409.2980 3.255791
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410.2622 2.184376
410.7443 0.3557970
411.2264 1.591331
411.7086 2.509506
412.1907 1.963097
412.6728 1.335373
413.1549 0.7429200
413.6370 1.8851999E-02
414.1191 1.371174
414.6013 3.115730
415.0834 4.511627
415.5655 4.972488
416.0476 4.530064
416.5297 3.679913
417.0118 1.256100
417.4940 0.2273410
417.9761 0.6552160
418.4582 2.344448
418.9403 2.751427
419.4224 1.107929
419.9045 1.439240
420.3867 2.881962
420.8688 2.800694
421.3509 2.698368
421.8330 2.659134
422.3151 2.596966
422.7972 2.297916
423.2794 1.891941
423.7615 1.823555
424.2436 2.571873
424.7257 3.979065
425.2078 4.983002
425.6899 5.464657
426.1721 5.725956
426.6542 5.644524
427.1363 5.524357
427.6184 5.755844
428.1005 6.489662
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429.0648 8.387177
429.5469 9.298622
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430.9932 10.52020
431.4753 11.43305
431.9575 12.86591
432.4396 13.75878
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433.4038 11.65684
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434.3680 11.74912
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436.2965 18.01158
436.7786 17.40546
437.2607 16.94277
437.7429 17.97589
438.2250 19.89252
438.7071 21.22819
439.1892 21.48536
439.6713 21.29920
440.1534 21.48774
440.6356 22.08089
441.1177 22.99762
441.5998 24.63485
442.0819 26.27682
442.5640 27.27769
443.0461 27.74991
443.5282 28.36655
444.0103 29.61880
444.4925 31.31665
444.9746 32.41706
445.4567 32.43601
445.9388 32.44617
446.4209 32.25352
446.9030 32.25455
447.3852 33.13148
447.8673 34.93230
448.3494 36.69252
448.8315 37.02024
449.3136 35.45275
449.7957 34.79507
450.2779 35.72416
450.7600 36.92903
451.2421 38.53951
451.7242 40.00304
452.2063 40.19183
452.6884 38.22324
453.1706 35.35768
453.6527 34.90538
454.1348 37.88583
454.6169 40.08284
455.0990 39.71245
455.5811 38.64350
456.0633 37.94841
456.5454 37.77787
457.0275 37.99431
457.5096 38.55806
457.9917 39.43042
458.4738 40.61277
458.9560 42.37098
459.4381 43.92491
459.9202 44.25477
460.4023 43.84373
460.8844 43.64568
461.3665 44.01528
461.8487 44.44638
462.3308 43.96271
462.8129 42.93164
463.2950 43.32633
463.7771 46.21948
464.2592 49.50664
464.7414 49.89725
465.2235 46.90438
465.7056 44.90031
466.1877 44.98481
466.6698 45.62242
467.1519 45.86631
467.6341 45.74041
468.1162 45.71745
468.5983 46.15949
469.0804 46.86825
469.5625 47.03139
470.0446 46.13805
470.5268 45.37029
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