#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:35:10 +0300 (Thu, 24 May 2018) $
#$Revision: 747 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000251.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000251
loop_
_publ_author_name
'Sugimoto, K.'
'Dinnebier, R. E.'
'Schlecht, T.'
_publ_section_title
;
 Crystal structure of dehydrated chlorartinite by X-ray powder diffraction
 Note: this is a dehydrated chlorartinite
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              64
_journal_page_last               67
_journal_paper_doi               10.1154/1.2436546
_journal_volume                  22
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H5 Cl Mg2 O6'
_chemical_name_mineral           Chlorartinite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   22.6791
_cell_length_b                   22.6791
_cell_length_c                   7.22336
_cell_volume                     3217.522
_exptl_crystal_density_diffrn    1.831
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Mg2 C O6 Cl H5'
_cod_database_code               9014993
_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            R060878.rod
_rod_data_source.block           3500000
_rod_database.code               1000251
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 9014993 COD http://www.crystallography.net/cod/9014993.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
177.1069 0.0000000E+00
177.5890 0.2240140
178.0711 0.2321470
178.5532 0.6048280
179.0353 2.345276
179.5175 4.177223
179.9996 5.283981
180.4817 6.152542
180.9638 7.968430
181.4459 11.05190
181.9280 14.52656
182.4102 17.43356
182.8923 19.73787
183.3744 21.71843
183.8565 23.56949
184.3386 25.20729
184.8207 26.29810
185.3029 26.74377
185.7850 26.73875
186.2671 26.56149
186.7492 26.20939
187.2313 25.72052
187.7134 24.99162
188.1956 24.09802
188.6777 23.42706
189.1598 23.03651
189.6419 22.89432
190.1240 22.93629
190.6061 23.16470
191.0883 23.57111
191.5704 24.11995
192.0525 24.82628
192.5346 25.80745
193.0167 27.11659
193.4988 28.58783
193.9810 29.64516
194.4631 30.19363
194.9452 30.58600
195.4273 30.38808
195.9094 29.61972
196.3915 29.14193
196.8737 29.14394
197.3558 29.53011
197.8379 30.05345
198.3200 30.75616
198.8021 31.41719
199.2842 31.83505
199.7664 32.01285
200.2485 32.06416
200.7306 31.92089
201.2127 31.66766
201.6948 31.84610
202.1769 32.55017
202.6591 33.39336
203.1412 33.91812
203.6233 34.04529
204.1054 34.50929
204.5875 35.65607
205.0696 37.35376
205.5518 38.31616
206.0339 38.36765
206.5160 38.09848
206.9981 38.10693
207.4802 38.43985
207.9623 38.85836
208.4445 39.50447
208.9266 40.33410
209.4087 40.01173
209.8908 38.09860
210.3729 35.84183
210.8550 34.73248
211.3372 35.18287
211.8193 35.34107
212.3014 34.68368
212.7835 33.21904
213.2656 31.83711
213.7477 30.48193
214.2299 29.27536
214.7120 28.42260
215.1941 28.04152
215.6762 27.64366
216.1583 27.04681
216.6404 26.23135
217.1226 25.72368
217.6047 25.71717
218.0868 25.78613
218.5689 25.36091
219.0510 24.19379
219.5331 23.20512
220.0153 22.55559
220.4974 22.24924
220.9795 21.75813
221.4616 20.94775
221.9437 19.98723
222.4258 19.09048
222.9080 18.40257
223.3901 17.61552
223.8722 16.34540
224.3543 14.44192
224.8364 13.16012
225.3185 12.74933
225.8007 12.74393
226.2828 12.55927
226.7649 12.07275
227.2470 11.35838
227.7291 10.68726
228.2112 9.941437
228.6934 9.291496
229.1755 8.935829
229.6576 8.894775
230.1397 8.802254
230.6218 8.540611
231.1039 8.369652
231.5861 8.325905
232.0682 8.442139
232.5503 8.523415
233.0324 8.594063
233.5145 8.616165
233.9966 8.548538
234.4788 8.331543
234.9609 8.009102
235.4430 7.741226
235.9251 7.510811
236.4072 7.617683
236.8893 8.375938
237.3715 9.222534
237.8536 9.349670
238.3357 8.085960
238.8178 7.238663
239.2999 7.378326
239.7820 8.673347
240.2642 9.633850
240.7463 10.24073
241.2284 10.56307
241.7105 10.61858
242.1926 10.14912
242.6747 9.838203
243.1569 9.811203
243.6390 10.06581
244.1211 10.69172
244.6032 11.97655
245.0853 13.38434
245.5674 14.26455
246.0496 14.31789
246.5317 14.38519
247.0138 14.68312
247.4959 15.24442
247.9780 15.68156
248.4601 16.02614
248.9423 16.22807
249.4244 16.21961
249.9065 15.93993
250.3886 15.58015
250.8707 15.17239
251.3528 14.72697
251.8350 14.24980
252.3171 13.75687
252.7992 13.20651
253.2813 12.55229
253.7634 11.81436
254.2455 10.94081
254.7277 9.896797
255.2098 8.672913
255.6919 7.380890
256.1740 5.822052
256.6561 4.437943
257.1382 3.764854
257.6204 4.186485
258.1025 4.364014
258.5846 3.994415
259.0667 3.104431
259.5488 2.280853
260.0309 1.559853
260.5131 0.8807980
260.9952 0.1561200
261.4773 0.7571640
261.9594 1.309685
262.4415 1.282562
262.9236 0.7517930
263.4058 0.5180890
263.8879 0.6925660
264.3700 0.9708250
264.8521 1.121780
265.3342 1.111099
265.8163 1.077339
266.2985 1.041702
266.7806 0.9993740
267.2627 0.8925550
267.7448 0.6633000
268.2269 0.5059890
268.7090 0.6407780
269.1912 1.204498
269.6733 1.441269
270.1554 1.156357
270.6375 0.5103380
271.1196 0.1516800
271.6017 0.1471710
272.0839 0.2583080
272.5660 0.3242950
273.0481 0.3281100
273.5302 0.3860320
274.0123 0.5159530
274.4944 0.6956480
274.9766 0.9162600
275.4587 1.229904
275.9408 1.400681
276.4229 1.136215
276.9050 0.3664020
277.3871 9.2216000E-02
277.8693 0.5605320
278.3514 1.358765
278.8335 1.518982
279.3156 0.9453280
279.7977 0.3100660
280.2798 6.3621998E-02
280.7620 0.1750030
281.2441 4.2039999E-03
281.7262 0.5897140
282.2083 1.211609
282.6904 1.007164
283.1725 8.5800000E-02
283.6547 1.054367
284.1368 1.265427
284.6189 0.7991410
285.1010 0.6721730
285.5831 0.9739840
286.0652 1.425499
286.5474 1.631767
287.0295 1.597519
287.5116 1.495430
287.9937 1.358025
288.4758 1.202110
288.9579 1.171234
289.4401 1.292870
289.9222 1.396294
290.4043 1.177391
290.8864 0.6898960
291.3685 0.3697200
291.8506 0.4882280
292.3328 0.8857570
292.8149 1.118195
293.2970 1.185432
293.7791 1.110100
294.2612 0.8091890
294.7433 0.3533780
295.2255 2.6085000E-02
295.7076 9.7434998E-02
296.1897 2.2041000E-02
296.6718 0.3944400
297.1539 1.138687
297.6360 1.739090
298.1182 1.629089
298.6003 1.056046
299.0824 0.6217350
299.5645 0.4525990
300.0466 0.5383380
300.5287 1.057259
301.0109 1.930504
301.4930 2.607780
301.9751 2.505180
302.4572 1.968086
302.9393 1.579750
303.4214 1.477219
303.9036 1.529533
304.3857 1.642937
304.8678 1.804420
305.3499 1.966621
305.8320 2.085274
306.3141 2.194420
306.7963 2.362801
307.2784 2.651245
307.7605 2.856087
308.2426 2.599464
308.7247 2.108788
309.2068 1.930260
309.6890 2.689545
310.1711 3.680756
310.6532 4.232674
311.1353 4.186005
311.6174 4.138535
312.0995 4.588646
312.5817 5.270393
313.0638 5.760651
313.5459 5.741234
314.0280 5.589470
314.5101 5.510445
314.9922 5.519470
315.4744 5.597427
315.9565 5.862900
316.4386 6.153755
316.9207 6.283310
317.4028 6.209305
317.8849 5.954712
318.3671 5.360130
318.8492 4.454941
319.3313 3.847450
319.8134 4.063080
320.2955 4.514183
320.7776 4.732590
321.2598 4.441925
321.7419 4.043930
322.2240 3.553841
322.7061 3.004822
323.1882 2.551910
323.6703 2.214653
324.1525 1.986176
324.6346 1.874138
325.1167 2.067558
325.5988 2.131065
326.0809 1.916550
326.5630 1.517578
327.0452 1.204277
327.5273 1.020363
328.0094 0.9663770
328.4915 1.063011
328.9736 1.345215
329.4557 1.632416
329.9379 2.025398
330.4200 2.386246
330.9021 2.473206
331.3842 2.009476
331.8663 1.628761
332.3484 1.538010
332.8306 1.801483
333.3127 1.887856
333.7948 1.655472
334.2769 1.414185
334.7590 1.562210
335.2411 2.344223
335.7233 2.813660
336.2054 2.634293
336.6875 1.903275
337.1696 1.686745
337.6517 2.225067
338.1339 2.811996
338.6160 2.764763
339.0981 1.885223
339.5802 1.258194
340.0623 1.099762
340.5444 1.325607
341.0266 1.571777
341.5087 1.812241
341.9908 1.949524
342.4729 1.840309
342.9550 1.485611
343.4371 1.429733
343.9193 1.784386
344.4014 2.307617
344.8835 2.502068
345.3656 2.371048
345.8477 2.342995
346.3298 2.814621
346.8120 3.611938
347.2941 3.879562
347.7762 3.532768
348.2583 3.024010
348.7404 2.870552
349.2225 3.010506
349.7047 3.205559
350.1868 3.452332
350.6689 3.655426
351.1510 3.602203
351.6331 3.293182
352.1152 2.955200
352.5974 2.756287
353.0795 2.658195
353.5616 2.602066
354.0437 2.589912
354.5258 2.630981
355.0079 2.721634
355.4901 2.847542
355.9722 2.999702
356.4543 3.262581
356.9364 3.495247
357.4185 3.534508
357.9006 3.286041
358.3828 3.076836
358.8649 3.126434
359.3470 3.338104
359.8291 3.549026
360.3112 3.665131
360.7933 3.767685
361.2755 3.990822
361.7576 4.400742
362.2397 4.545387
362.7218 3.881493
363.2039 2.993042
363.6860 2.539818
364.1682 3.231163
364.6503 3.844307
365.1324 3.812996
365.6145 3.173424
366.0966 2.952240
366.5787 3.804184
367.0609 4.815979
367.5430 5.413399
368.0251 5.147629
368.5072 4.919991
368.9893 4.823112
369.4714 4.813927
369.9536 4.751053
370.4357 4.559090
370.9178 4.392776
371.3999 4.307617
371.8820 4.294380
372.3641 4.399872
372.8463 4.727287
373.3284 5.103882
373.8105 5.217491
374.2926 4.872322
374.7747 4.718712
375.2568 5.059990
375.7390 5.889030
376.2211 6.215645
376.7032 5.855667
377.1853 5.387672
377.6674 5.477081
378.1495 6.222359
378.6317 6.605141
379.1138 6.300774
379.5959 5.588028
380.0780 5.334030
380.5601 5.567795
381.0422 5.962151
381.5244 6.370148
382.0065 6.775429
382.4886 7.057602
382.9707 7.210350
383.4528 7.250664
383.9349 7.127769
384.4171 6.877121
384.8992 6.709770
385.3813 6.763229
385.8634 6.959740
386.3455 7.176353
386.8276 7.411720
387.3098 7.667007
387.7919 7.975342
388.2740 8.297104
388.7561 8.550964
389.2382 8.599098
389.7203 8.670372
390.2025 9.000366
390.6846 9.545364
391.1667 10.08695
391.6488 10.51569
392.1309 10.87046
392.6130 11.21296
393.0952 11.63013
393.5773 11.86153
394.0594 11.60131
394.5415 11.09593
395.0236 10.80376
395.5057 11.10516
395.9879 11.43859
396.4700 11.62871
396.9521 11.67847
397.4342 11.47620
397.9163 10.71217
398.3984 9.837814
398.8806 9.260490
399.3627 9.376709
399.8448 9.366959
400.3269 9.160179
400.8090 8.756142
401.2911 8.157471
401.7733 7.144905
402.2554 6.192123
402.7375 5.540405
403.2196 5.238068
403.7017 5.155579
404.1838 5.447899
404.6660 5.839058
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405.6302 5.107712
406.1123 4.381516
406.5944 3.716431
407.0765 3.143677
407.5587 2.762054
408.0408 2.568108
408.5229 2.465179
409.0050 2.334633
409.4871 2.178482
409.9692 2.025024
410.4514 1.867355
410.9335 1.724983
411.4156 1.655121
411.8977 1.656242
412.3798 1.653885
412.8619 1.572487
413.3441 1.452164
413.8262 1.367638
414.3083 1.334587
414.7904 1.309364
415.2725 1.300743
415.7546 1.271324
416.2368 1.141289
416.7189 0.6037060
417.2010 0.1465070
417.6831 0.3092040
418.1652 1.060875
418.6473 1.657043
419.1295 1.647446
419.6116 1.309677
420.0937 0.8594280
420.5758 0.1449580
421.0579 0.3858950
421.5400 0.5666810
422.0222 0.4626160
422.5043 0.2398530
422.9864 0.2782520
423.4685 0.7223210
423.9506 0.9261630
424.4327 0.7885360
424.9149 0.7191850
425.3970 0.7914280
425.8791 0.9064480
426.3612 0.9707870
426.8433 0.9977420
427.3254 0.9582750
427.8076 0.8111420
428.2897 0.5846480
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429.2539 0.2845230
429.7360 0.2720490
430.2181 0.5542980
430.7003 1.245293
431.1824 1.389832
431.6645 0.7839050
432.1466 9.8793000E-02
432.6287 0.4154820
433.1108 0.1529770
433.5930 0.1454390
434.0751 0.2794880
434.5572 0.2927090
435.0393 0.3094410
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438.8962 0.5879970
439.3784 0.7933120
439.8605 1.006226
440.3426 1.193970
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442.2711 1.019890
442.7532 1.078682
443.2353 1.151093
443.7174 1.053810
444.1995 0.3478010
444.6816 0.1284330
445.1638 2.6900999E-02
445.6459 0.6632840
446.1280 1.089020
446.6101 0.9550930
447.0922 0.8008420
447.5743 0.9005810
448.0565 1.464813
448.5386 1.717575
449.0207 1.487106
449.5028 1.051682
449.9849 0.7633290
450.4670 0.6429750
450.9492 0.6291890
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456.7346 1.015785
457.2167 1.170212
457.6988 1.112411
458.1809 0.9422610
458.6630 0.8007740
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460.1094 0.7877270
460.5915 0.9861450
461.0736 1.099831
461.5557 1.084381
462.0378 1.008720
462.5200 0.9534300
463.0021 0.8689730
463.4842 0.6589130
463.9663 4.1053999E-02
464.4484 0.5921480
464.9305 0.5528870
465.4127 0.1378020
465.8948 0.6047210
466.3769 0.4751590
466.8590 0.1736680
467.3411 7.0799999E-03
467.8232 0.1652760
468.3054 0.2259370
468.7875 0.1012650
469.2696 0.1170040
469.7517 0.1909710
470.2338 3.8215999E-02
470.7159 0.1021270
471.1981 0.1094820
471.6802 2.8648000E-02
472.1623 6.5017998E-02
472.6444 0.4694900
473.1265 0.8869250
473.6086 1.008347
474.0908 0.8372040
474.5729 0.5693590
475.0550 0.1770480
475.5371 0.1976240
476.0192 0.2481920
476.5013 6.1949999E-03
476.9835 0.2831950
477.4656 0.5513150
477.9477 0.7577210
478.4298 0.7901230
478.9119 0.6307300
479.3940 0.4844360
479.8762 0.6209490
480.3583 0.8518750
480.8404 0.9114690
481.3225 0.5785140
481.8046 0.2512280
482.2867 0.1881260
482.7689 0.2947770
483.2510 0.3263400
483.7331 3.1959999E-02
484.2152 0.2054820
484.6973 0.1682890
485.1794 0.2365260
485.6616 0.5117800
486.1437 0.5166630
486.6258 0.4351270
487.1079 0.4068300
487.5900 0.4740300
488.0721 0.5234220
488.5543 0.5607300
489.0364 0.5632400
489.5185 0.5304490
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