#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:59:27 +0300 (Thu, 24 May 2018) $
#$Revision: 846 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000333.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_1000333
loop_
_publ_author_name
'Bojar, H. P.'
'Walter, F.'
'Baumgartner, J.'
'Farber, G.'
_publ_section_title
;
 Ammineite, CuCl2(NH3)2, a new species containing an ammine complex:
 Mineral data and crystal structure Note: T = 100 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1359
_journal_page_last               1371
_journal_paper_doi               10.3749/canmin.48.5.1359
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Calleta Pabellon de Pica, Tarapaca region, Chile'
_chemical_formula_sum            'Cl2 Cu H6 N2'
_chemical_name_mineral           Ammineite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.688
_cell_length_b                   10.645
_cell_length_c                   5.736
_cell_volume                     469.427
_exptl_crystal_density_diffrn    2.384
_cod_original_formula_sum        'Cu Cl2 N2 H6'
_cod_database_code               9015768
_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            R120154.rod
_rod_data_source.block           3500000
_rod_database.code               1000333
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 9015768 COD http://www.crystallography.net/cod/9015768.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
161.6791 0.0000000E+00
162.1613 5.034943
162.6434 8.120880
163.1255 8.889984
163.6076 6.460342
164.0897 2.301445
164.5718 0.6927950
165.0540 2.163696
165.5361 2.769043
166.0182 2.533188
166.5003 0.6216740
166.9824 3.137909
167.4645 8.911469
167.9467 16.76036
168.4288 26.17827
168.9109 38.06447
169.3930 52.68521
169.8751 70.08412
170.3572 91.09521
170.8394 116.0139
171.3215 145.2587
171.8036 179.0222
172.2857 217.7748
172.7678 261.1750
173.2499 308.7061
173.7321 360.7163
174.2142 417.1400
174.6963 481.5248
175.1784 551.5778
175.6605 622.1915
176.1426 691.4757
176.6248 758.8836
177.1069 824.2324
177.5890 888.5256
178.0711 947.3796
178.5532 997.2928
179.0353 1038.618
179.5175 1070.675
179.9996 1093.125
180.4817 1106.319
180.9638 1110.930
181.4459 1106.356
181.9280 1094.928
182.4102 1077.681
182.8923 1055.469
183.3744 1031.723
183.8565 1007.692
184.3386 983.7996
184.8207 961.9829
185.3029 942.2770
185.7850 924.7587
186.2671 908.8060
186.7492 894.5513
187.2313 883.1348
187.7134 875.7220
188.1956 871.9200
188.6777 870.2058
189.1598 870.3838
189.6419 872.4542
190.1240 876.9377
190.6061 883.9843
191.0883 891.4218
191.5704 897.9022
192.0525 903.5134
192.5346 908.5019
193.0167 912.8484
193.4988 915.7969
193.9810 913.7889
194.4631 905.8927
194.9452 897.3517
195.4273 887.4156
195.9094 876.1188
196.3915 864.5706
196.8737 853.1196
197.3558 841.6116
197.8379 829.0999
198.3200 815.5894
198.8021 801.4969
199.2842 787.0909
199.7664 772.2631
200.2485 758.1404
200.7306 744.6907
201.2127 732.0510
201.6948 720.5248
202.1769 709.9514
202.6591 700.8428
203.1412 693.9219
203.6233 689.2496
204.1054 685.6752
204.5875 682.8497
205.0696 680.8202
205.5518 680.0747
206.0339 680.3553
206.5160 682.3439
206.9981 686.7903
207.4802 693.7147
207.9623 702.5106
208.4445 712.9214
208.9266 724.9998
209.4087 739.2834
209.8908 755.8507
210.3729 774.5017
210.8550 795.1294
211.3372 817.5267
211.8193 841.8440
212.3014 868.4830
212.7835 897.2108
213.2656 926.3685
213.7477 955.9694
214.2299 986.2010
214.7120 1016.891
215.1941 1048.436
215.6762 1079.812
216.1583 1110.574
216.6404 1140.334
217.1226 1171.731
217.6047 1204.863
218.0868 1239.095
218.5689 1273.994
219.0510 1309.304
219.5331 1344.967
220.0153 1382.635
220.4974 1422.381
220.9795 1465.214
221.4616 1511.326
221.9437 1560.754
222.4258 1614.446
222.9080 1671.929
223.3901 1734.045
223.8722 1800.350
224.3543 1871.883
224.8364 1944.435
225.3185 2018.084
225.8007 2091.721
226.2828 2166.133
226.7649 2245.157
227.2470 2316.608
227.7291 2377.947
228.2112 2431.405
228.6934 2465.099
229.1755 2481.076
229.6576 2475.870
230.1397 2444.753
230.6218 2385.144
231.1039 2303.406
231.5861 2200.325
232.0682 2072.641
232.5503 1936.484
233.0324 1787.033
233.5145 1633.878
233.9966 1486.125
234.4788 1342.308
234.9609 1208.155
235.4430 1084.972
235.9251 972.7839
236.4072 870.7756
236.8893 779.3111
237.3715 697.5035
237.8536 624.8050
238.3357 561.5952
238.8178 505.4232
239.2999 455.9199
239.7820 413.8606
240.2642 375.7277
240.7463 341.9328
241.2284 311.6571
241.7105 283.9650
242.1926 259.0000
242.6747 236.4005
243.1569 216.4212
243.6390 199.1301
244.1211 183.4318
244.6032 169.5897
245.0853 156.9790
245.5674 144.8082
246.0496 132.5794
246.5317 121.6653
247.0138 112.5314
247.4959 105.3019
247.9780 98.10928
248.4601 90.62070
248.9423 83.42154
249.4244 77.22304
249.9065 72.45062
250.3886 67.84760
250.8707 63.06674
251.3528 58.13568
251.8350 53.72607
252.3171 50.06526
252.7992 46.68373
253.2813 43.05377
253.7634 38.88474
254.2455 35.22214
254.7277 32.38644
255.2098 30.37251
255.6919 28.18840
256.1740 25.64349
256.6561 23.16325
257.1382 21.25954
257.6204 20.20966
258.1025 19.02252
258.5846 17.46967
259.0667 15.56737
259.5488 13.88638
260.0309 12.58707
260.5131 11.34793
260.9952 9.886017
261.4773 8.039703
261.9594 6.419678
262.4415 5.183380
262.9236 4.282150
263.4058 3.422211
263.8879 2.574203
264.3700 1.781525
264.8521 1.083984
265.3342 0.5908050
265.8163 0.1682430
266.2985 1.421356
266.7806 2.989029
267.2627 3.795670
267.7448 3.511459
268.2269 3.156693
268.7090 3.620926
269.1912 5.230469
269.6733 6.295990
270.1554 6.390503
270.6375 5.822784
271.1196 5.910950
271.6017 6.908875
272.0839 7.909775
272.5660 8.196060
273.0481 7.642761
273.5302 7.244064
274.0123 7.116394
274.4944 7.179657
274.9766 7.248108
275.4587 7.334381
275.9408 7.331329
276.4229 7.115829
276.9050 6.669250
277.3871 6.339844
277.8693 6.139114
278.3514 6.050995
278.8335 6.116241
279.3156 6.392929
279.7977 6.520706
280.2798 6.213562
280.7620 5.466309
281.2441 4.988342
281.7262 4.860138
282.2083 4.901703
282.6904 4.803253
283.1725 4.563675
283.6547 4.294876
284.1368 4.091446
284.6189 3.932739
285.1010 3.582825
285.5831 3.022003
286.0652 2.369278
286.5474 1.750702
287.0295 1.161438
287.5116 0.6667330
287.9937 0.2828220
288.4758 2.7252000E-02
288.9579 5.4184001E-02
289.4401 6.7443997E-02
289.9222 0.2205200
290.4043 0.2079320
290.8864 3.9413001E-02
291.3685 0.1553500
291.8506 0.3175200
292.3328 0.4637760
292.8149 0.6475220
293.2970 0.8591770
293.7791 1.171432
294.2612 1.818054
294.7433 2.681610
295.2255 3.278183
295.7076 3.358978
296.1897 3.122665
296.6718 2.911423
297.1539 2.729507
297.6360 2.632507
298.1182 2.666946
298.6003 2.827194
299.0824 3.092361
299.5645 3.511307
300.0466 3.974854
300.5287 4.360840
301.0109 4.667435
301.4930 4.859436
301.9751 4.748779
302.4572 4.537476
302.9393 4.628387
303.4214 5.233032
303.9036 5.923859
304.3857 6.190887
304.8678 6.134949
305.3499 6.113037
305.8320 6.424637
306.3141 6.866699
306.7963 7.231293
307.2784 7.514069
307.7605 7.617111
308.2426 7.196747
308.7247 6.507385
309.2068 6.160324
309.6890 6.834427
310.1711 7.770599
310.6532 8.276733
311.1353 8.204376
311.6174 8.073578
312.0995 8.185059
312.5817 8.465958
313.0638 8.791321
313.5459 8.930939
314.0280 9.230560
314.5101 10.11459
314.9922 11.66759
315.4744 12.81432
315.9565 12.71252
316.4386 12.03378
316.9207 11.55346
317.4028 11.86735
317.8849 12.09983
318.3671 11.80020
318.8492 10.98599
319.3313 10.28833
319.8134 9.906296
320.2955 9.726471
320.7776 9.667603
321.2598 9.794724
321.7419 9.940445
322.2240 10.17123
322.7061 10.42941
323.1882 10.42159
323.6703 9.807838
324.1525 9.081306
324.6346 8.503365
325.1167 8.036461
325.5988 7.855698
326.0809 8.292870
326.5630 9.034523
327.0452 9.242195
327.5273 8.374367
328.0094 7.458794
328.4915 6.860237
328.9736 6.674698
329.4557 6.500824
329.9379 6.426292
330.4200 6.361946
330.9021 6.158257
331.3842 5.763535
331.8663 5.261002
332.3484 4.584595
332.8306 3.671013
333.3127 3.095825
333.7948 3.063599
334.2769 3.201469
334.7590 3.097183
335.2411 2.648659
335.7233 2.150993
336.2054 1.609505
336.6875 1.028244
337.1696 0.7006380
337.6517 0.7423320
338.1339 0.8601150
338.6160 0.7999500
339.0981 0.4956820
339.5802 0.2607420
340.0623 0.1656420
340.5444 0.1554340
341.0266 8.7970002E-03
341.5087 0.3201900
341.9908 0.5884550
342.4729 0.5945740
342.9550 0.3311390
343.4371 0.1493300
343.9193 6.8953998E-02
344.4014 9.0880997E-02
344.8835 0.3529280
345.3656 0.8555680
345.8477 1.072586
346.3298 0.4701160
346.8120 0.6911390
347.2941 1.215248
347.7762 1.008835
348.2583 0.5434570
348.7404 0.2533800
349.2225 0.1524350
349.7047 0.2984470
350.1868 0.8873670
350.6689 1.658508
351.1510 2.141434
351.6331 2.341904
352.1152 2.469345
352.5974 2.591393
353.0795 2.758064
353.5616 3.100395
354.0437 3.798569
354.5258 4.484398
355.0079 4.688118
355.4901 4.515366
355.9722 4.432205
356.4543 4.809097
356.9364 5.389969
357.4185 5.933105
357.9006 6.412415
358.3828 6.799828
358.8649 6.972130
359.3470 7.039825
359.8291 7.223869
360.3112 7.635818
360.7933 8.188034
361.2755 8.915436
361.7576 9.863556
362.2397 10.63750
362.7218 10.81505
363.2039 10.83061
363.6860 11.17496
364.1682 12.18510
364.6503 13.34476
365.1324 14.57478
365.6145 15.86606
366.0966 16.95098
366.5787 17.60980
367.0609 18.14978
367.5430 18.78948
368.0251 19.45107
368.5072 20.32929
368.9893 21.55222
369.4714 23.00595
369.9536 24.29989
370.4357 25.37100
370.9178 26.35811
371.3999 27.26427
371.8820 27.94624
372.3641 28.95924
372.8463 30.42025
373.3284 32.11177
373.8105 33.72346
374.2926 35.24105
374.7747 36.71745
375.2568 38.19099
375.7390 39.66698
376.2211 40.97725
376.7032 42.03698
377.1853 43.10701
377.6674 44.51601
378.1495 46.31676
378.6317 48.06476
379.1138 49.72166
379.5959 51.26013
380.0780 52.55167
380.5601 53.55878
381.0422 54.68889
381.5244 56.34200
382.0065 58.40993
382.4886 60.18005
382.9707 61.53915
383.4528 62.77814
383.9349 64.33086
384.4171 66.17494
384.8992 68.10612
385.3813 70.07390
385.8634 72.04619
386.3455 73.99704
386.8276 75.92501
387.3098 77.93489
387.7919 80.06825
388.2740 82.38273
388.7561 84.95535
389.2382 87.87513
389.7203 91.00944
390.2025 94.33862
390.6846 97.77800
391.1667 101.0799
391.6488 103.8303
392.1309 106.5269
392.6130 109.5751
393.0952 113.0134
393.5773 116.7674
394.0594 120.9042
394.5415 125.2935
395.0236 129.7101
395.5057 134.0692
395.9879 138.4967
396.4700 142.9165
396.9521 147.2274
397.4342 152.1056
397.9163 157.7866
398.3984 164.0361
398.8806 170.6273
399.3627 177.4214
399.8448 184.6834
400.3269 192.4442
400.8090 200.7563
401.2911 209.5270
401.7733 218.6285
402.2554 228.3842
402.7375 238.9231
403.2196 250.1558
403.7017 262.3639
404.1838 275.3409
404.6660 289.4747
405.1481 305.2181
405.6302 322.7873
406.1123 341.3723
406.5944 360.5898
407.0765 380.5717
407.5587 402.1273
408.0408 425.4978
408.5229 449.9647
409.0050 475.2312
409.4871 501.1200
409.9692 526.4913
410.4514 550.8708
410.9335 575.0854
411.4156 600.7946
411.8977 627.7668
412.3798 656.0485
412.8619 684.9788
413.3441 714.9577
413.8262 747.0648
414.3083 781.5233
414.7904 818.1597
415.2725 856.7526
415.7546 897.5975
416.2368 942.3112
416.7189 992.3787
417.2010 1045.389
417.6831 1100.587
418.1652 1157.408
418.6473 1215.332
419.1295 1275.915
419.6116 1336.070
420.0937 1392.343
420.5758 1446.393
421.0579 1493.826
421.5400 1537.593
422.0222 1574.371
422.5043 1597.224
422.9864 1606.878
423.4685 1600.009
423.9506 1575.511
424.4327 1533.366
424.9149 1473.022
425.3970 1388.162
425.8791 1289.297
426.3612 1184.666
426.8433 1069.161
427.3254 956.8138
427.8076 848.3466
428.2897 743.7016
428.7718 648.8982
429.2539 565.2194
429.7360 490.9401
430.2181 426.7108
430.7003 373.1289
431.1824 325.8141
431.6645 285.0026
432.1466 249.7864
432.6287 220.0300
433.1108 196.0309
433.5930 174.8039
434.0751 155.3895
434.5572 137.9019
435.0393 122.9463
435.5214 110.6020
436.0035 99.83134
436.4857 89.94730
436.9678 81.09219
437.4499 73.43890
437.9320 67.20489
438.4141 61.85347
438.8962 57.02750
439.3784 52.63551
439.8605 48.40108
440.3426 43.81517
440.8247 39.57438
441.3068 36.36561
441.7889 34.35342
442.2711 32.43398
442.7532 29.95353
443.2353 27.32103
443.7174 24.96207
444.1995 23.08131
444.6816 21.38747
445.1638 19.81290
445.6459 18.36632
446.1280 17.00537
446.6101 15.60453
447.0922 14.38100
447.5743 13.46093
448.0565 13.03356
448.5386 12.45335
449.0207 11.61256
449.5028 10.69523
449.9849 9.956909
450.4670 9.427086
450.9492 8.989037
451.4313 8.638649
451.9134 8.375427
452.3955 8.211685
452.8776 8.212730
453.3597 8.111542
453.8419 7.637199
454.3240 6.812035
454.8061 6.262543
455.2882 6.096725
455.7703 6.130722
456.2524 6.101944
456.7346 6.003059
457.2167 5.889816
457.6988 5.789314
458.1809 5.739746
458.6630 5.816277
459.1451 5.986755
459.6273 6.019302
460.1094 5.630386
460.5915 5.134071
461.0736 4.967194
461.5557 5.358688
462.0378 5.699188
462.5200 5.483566
463.0021 4.981987
463.4842 4.719948
463.9663 5.246109
464.4484 5.703865
464.9305 5.609779
465.4127 4.912529
465.8948 4.313019
466.3769 3.907158
466.8590 3.718010
467.3411 3.758682
467.8232 4.275299
468.3054 4.572105
468.7875 4.529167
469.2696 4.286903
469.7517 4.167274
470.2338 4.245583
470.7159 4.326370
471.1981 4.375595
471.6802 4.414467
472.1623 4.209190
472.6444 3.604385
473.1265 3.148483
473.6086 3.664742
474.0908 5.110695
474.5729 5.863693
475.0550 5.495087
475.5371 4.572868
476.0192 3.970589
476.5013 3.645470
476.9835 3.492416
477.4656 3.707153
477.9477 4.044716
478.4298 3.965576
478.9119 3.414986
479.3940 2.868881
479.8762 2.792191
480.3583 2.969627
480.8404 3.113945
481.3225 3.224014
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