#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:08:38 +0300 (Thu, 24 May 2018) $
#$Revision: 877 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000358.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_1000358
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 2'
_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            R120155.rod
_rod_data_source.block           3500000
_rod_database.code               1000358
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
163.1255 0.0000000E+00
163.6076 1.385784
164.0897 1.557808
164.5718 2.383606
165.0540 3.308144
165.5361 1.515121
166.0182 0.3407670
166.5003 1.407036
166.9824 1.194031
167.4645 1.2169000E-02
167.9467 1.822945
168.4288 3.786324
168.9109 6.487770
169.3930 10.16046
169.8751 14.81044
170.3572 20.82555
170.8394 28.56275
171.3215 37.92446
171.8036 48.58347
172.2857 60.58041
172.7678 73.79961
173.2499 88.15618
173.7321 103.7942
174.2142 120.3504
174.6963 138.5203
175.1784 157.7560
175.6605 176.8499
176.1426 195.3540
176.6248 213.1147
177.1069 230.0156
177.5890 246.2713
178.0711 260.9547
178.5532 273.4468
179.0353 283.7595
179.5175 291.4471
179.9996 295.7814
180.4817 297.4543
180.9638 297.8376
181.4459 297.0311
181.9280 295.0969
182.4102 291.5768
182.8923 286.7385
183.3744 281.9008
183.8565 277.9415
184.3386 274.6537
184.8207 271.4790
185.3029 268.1595
185.7850 265.2043
186.2671 263.4606
186.7492 262.9120
187.2313 262.9904
187.7134 263.3391
188.1956 263.9908
188.6777 265.0571
189.1598 266.5369
189.6419 268.4875
190.1240 271.3518
190.6061 275.2191
191.0883 278.8481
191.5704 281.1440
192.0525 282.2535
192.5346 283.4942
193.0167 285.2113
193.4988 286.8358
193.9810 286.2949
194.4631 283.2490
194.9452 279.7231
195.4273 275.5710
195.9094 270.8112
196.3915 265.9809
196.8737 261.1702
197.3558 256.3962
197.8379 251.6150
198.3200 246.8650
198.8021 242.0673
199.2842 237.0061
199.7664 231.6062
200.2485 226.9702
200.7306 223.4476
201.2127 220.8449
201.6948 217.9103
202.1769 214.4782
202.6591 211.2254
203.1412 208.7953
203.6233 207.1876
204.1054 206.1442
204.5875 205.5562
205.0696 205.4435
205.5518 206.0753
206.0339 207.4360
206.5160 209.5133
206.9981 212.3212
207.4802 215.8364
207.9623 219.9797
208.4445 224.7039
208.9266 230.0280
209.4087 235.9821
209.8908 242.4977
210.3729 249.7841
210.8550 258.3266
211.3372 268.4391
211.8193 278.3771
212.3014 287.6269
212.7835 296.1110
213.2656 305.1432
213.7477 314.9030
214.2299 325.0614
214.7120 335.0773
215.1941 344.9156
215.6762 354.6557
216.1583 364.3939
216.6404 374.0041
217.1226 383.9208
217.6047 394.3060
218.0868 405.0384
218.5689 416.0773
219.0510 427.5040
219.5331 439.2055
220.0153 451.1431
220.4974 463.2563
220.9795 476.2016
221.4616 490.5420
221.9437 506.0997
222.4258 523.0067
222.9080 541.3195
223.3901 560.6380
223.8722 580.6137
224.3543 601.5527
224.8364 622.6398
225.3185 644.4287
225.8007 665.5386
226.2828 684.8730
226.7649 703.2706
227.2470 718.0288
227.7291 728.6196
228.2112 735.4980
228.6934 736.0810
229.1755 730.7575
229.6576 718.8882
230.1397 699.5446
230.6218 670.9348
231.1039 637.5857
231.5861 600.3819
232.0682 558.2466
232.5503 516.1946
233.0324 473.3745
233.5145 431.4913
233.9966 392.0971
234.4788 355.5149
234.9609 321.2920
235.4430 289.1083
235.9251 258.7419
236.4072 231.8813
236.8893 209.0556
237.3715 189.2603
237.8536 171.4126
238.3357 155.6173
238.8178 141.1374
239.2999 127.7073
239.7820 115.3992
240.2642 104.5065
240.7463 95.18532
241.2284 87.15224
241.7105 80.15131
242.1926 74.60359
242.6747 69.28671
243.1569 63.94490
243.6390 58.52052
244.1211 53.37480
244.6032 48.34145
245.0853 43.68762
245.5674 39.76228
246.0496 36.81831
246.5317 34.16446
247.0138 31.62923
247.4959 29.18501
247.9780 26.92246
248.4601 24.83858
248.9423 22.92368
249.4244 21.19128
249.9065 19.74763
250.3886 18.29278
250.8707 16.70769
251.3528 14.99238
251.8350 13.51630
252.3171 12.32935
252.7992 11.32610
253.2813 10.42243
253.7634 9.675278
254.2455 8.927612
254.7277 8.156288
255.2098 7.357765
255.6919 6.530197
256.1740 5.593071
256.6561 4.709442
257.1382 4.060326
257.6204 3.692474
258.1025 3.445679
258.5846 3.374725
259.0667 3.458588
259.5488 3.230904
260.0309 2.552765
260.5131 1.775406
260.9952 1.245415
261.4773 1.072304
261.9594 0.8278270
262.4415 0.4271090
262.9236 0.1125640
263.4058 0.5745620
263.8879 0.9418260
264.3700 1.267769
264.8521 1.660851
265.3342 2.209732
265.8163 2.507179
266.2985 2.389664
266.7806 1.948280
267.2627 1.717621
267.7448 1.712219
268.2269 1.880234
268.7090 2.289322
269.1912 3.095741
269.6733 3.483582
270.1554 3.193298
270.6375 2.440002
271.1196 2.126114
271.6017 2.409454
272.0839 2.786873
272.5660 2.893677
273.0481 2.679245
273.5302 2.484947
274.0123 2.318169
274.4944 2.174248
274.9766 2.058189
275.4587 1.997032
275.9408 1.977089
276.4229 2.019295
276.9050 2.126381
277.3871 2.093719
277.8693 1.849564
278.3514 1.489708
278.8335 1.258232
279.3156 1.196884
279.7977 1.106964
280.2798 0.8132250
280.7620 0.3101350
281.2441 2.2476001E-02
281.7262 3.5805002E-02
282.2083 0.1626970
282.6904 2.8199999E-04
283.1725 0.4788590
283.6547 0.8172990
284.1368 0.6892780
284.6189 0.1464460
285.1010 0.2530210
285.5831 0.4827040
286.0652 0.5669020
286.5474 0.5119710
287.0295 0.3230820
287.5116 8.8004999E-02
287.9937 0.2320250
288.4758 0.5891110
288.9579 0.6728740
289.4401 0.4374850
289.9222 0.1588520
290.4043 0.2341690
290.8864 0.6163250
291.3685 0.9064790
291.8506 0.9224700
292.3328 0.7371900
292.8149 0.5652240
293.2970 0.4054950
293.7791 0.2362370
294.2612 5.1842000E-02
294.7433 0.3933180
295.2255 0.5044940
295.7076 0.1806490
296.1897 0.3729860
296.6718 0.8091890
297.1539 1.127525
297.6360 1.288864
298.1182 1.107536
298.6003 0.7374420
299.0824 0.5649950
299.5645 0.7660370
300.0466 1.135223
300.5287 1.412544
301.0109 1.602882
301.4930 1.736382
301.9751 1.898232
302.4572 2.006989
302.9393 1.886986
303.4214 1.381721
303.9036 0.8488390
304.3857 0.6875760
304.8678 0.8335720
305.3499 1.043953
305.8320 1.252434
306.3141 1.413101
306.7963 1.459808
307.2784 1.357056
307.7605 1.205658
308.2426 1.022720
308.7247 0.8482510
309.2068 0.7788620
309.6890 0.9051210
310.1711 1.131706
310.6532 1.411194
311.1353 1.759308
311.6174 2.039261
312.0995 2.080963
312.5817 2.007057
313.0638 2.013317
313.5459 2.285934
314.0280 2.581600
314.5101 2.748520
314.9922 2.772690
315.4744 2.757168
315.9565 2.686459
316.4386 2.626343
316.9207 2.655216
317.4028 2.897259
317.8849 3.140839
318.3671 3.333679
318.8492 3.470512
319.3313 3.493813
319.8134 3.305782
320.2955 3.035431
320.7776 2.788330
321.2598 2.446339
321.7419 2.263756
322.2240 2.434223
322.7061 2.865658
323.1882 3.090458
323.6703 2.926102
324.1525 2.618965
324.6346 2.305782
325.1167 1.925148
325.5988 1.612206
326.0809 1.427166
326.5630 1.309982
327.0452 1.100006
327.5273 0.5946240
328.0094 0.2225690
328.4915 0.1744190
328.9736 0.6482770
329.4557 0.9337120
329.9379 1.011776
330.4200 0.9107250
330.9021 0.6549640
331.3842 6.5770000E-03
331.8663 0.4985280
332.3484 0.6445240
332.8306 0.3942640
333.3127 9.7717002E-02
333.7948 0.3550640
334.2769 0.7506520
334.7590 0.8171350
335.2411 0.3840030
335.7233 3.6242999E-02
336.2054 6.7047000E-02
336.6875 4.7497001E-02
337.1696 4.1949999E-02
337.6517 0.1177520
338.1339 0.3175240
338.6160 0.4636990
339.0981 0.5623890
339.5802 0.6572570
340.0623 0.7796750
340.5444 0.8849720
341.0266 0.7990380
341.5087 0.4938390
341.9908 0.2066960
342.4729 0.1337170
342.9550 0.2796970
343.4371 0.3460460
343.9193 0.2821430
344.4014 0.1567840
344.8835 0.1294820
345.3656 0.1968080
345.8477 0.1701160
346.3298 0.1316990
346.8120 0.6160280
347.2941 0.8783530
347.7762 0.8841020
348.2583 0.8058740
348.7404 0.8363270
349.2225 0.9502680
349.7047 1.055668
350.1868 1.058445
350.6689 1.051895
351.1510 1.232189
351.6331 1.594887
352.1152 1.975071
352.5974 2.228203
353.0795 2.412643
353.5616 2.643650
354.0437 2.994377
354.5258 3.352467
355.0079 3.618477
355.4901 3.793190
355.9722 3.900768
356.4543 3.839718
356.9364 3.772533
357.4185 3.894424
357.9006 4.294304
358.3828 4.741970
358.8649 5.078907
359.3470 5.359760
359.8291 5.699139
360.3112 6.251171
360.7933 6.795776
361.2755 7.181747
361.7576 7.369175
362.2397 7.536915
362.7218 7.651733
363.2039 7.834061
363.6860 8.215084
364.1682 9.176838
364.6503 9.999367
365.1324 10.32623
365.6145 10.18083
366.0966 10.20845
366.5787 10.74521
367.0609 11.34845
367.5430 11.74010
368.0251 11.41858
368.5072 11.46366
368.9893 12.12694
369.4714 13.23175
369.9536 14.19882
370.4357 14.92559
370.9178 15.62195
371.3999 16.36275
371.8820 17.14695
372.3641 18.00272
372.8463 19.03045
373.3284 20.05040
373.8105 20.75533
374.2926 20.98265
374.7747 21.26403
375.2568 21.76529
375.7390 22.49001
376.2211 23.20312
376.7032 23.87594
377.1853 24.60538
377.6674 25.55033
378.1495 26.74759
378.6317 27.82059
379.1138 28.66593
379.5959 29.36531
380.0780 30.20921
380.5601 31.21138
381.0422 32.23671
381.5244 33.12469
382.0065 33.92906
382.4886 34.96154
382.9707 36.32230
383.4528 37.73548
383.9349 38.72929
384.4171 39.40155
384.8992 40.24517
385.3813 41.69920
385.8634 43.41809
386.3455 44.82676
386.8276 45.91875
387.3098 46.94476
387.7919 48.01445
388.2740 49.18793
388.7561 50.56339
389.2382 52.14854
389.7203 53.94152
390.2025 56.11478
390.6846 58.58319
391.1667 60.89514
391.6488 62.54315
392.1309 64.03485
392.6130 65.80247
393.0952 67.94695
393.5773 70.23861
394.0594 72.54884
394.5415 74.94951
395.0236 77.54177
395.5057 80.42918
395.9879 83.43340
396.4700 86.43810
396.9521 89.39270
397.4342 92.65816
397.9163 96.41133
398.3984 100.4418
398.8806 104.5680
399.3627 108.6478
399.8448 113.0013
400.3269 117.5887
400.8090 122.4439
401.2911 127.7248
401.7733 133.5441
402.2554 139.7208
402.7375 146.0894
403.2196 152.3534
403.7017 159.5934
404.1838 167.8923
404.6660 177.0934
405.1481 186.6856
405.6302 196.6671
406.1123 207.2137
406.5944 218.5141
407.0765 230.5849
407.5587 242.5005
408.0408 254.2204
408.5229 266.1619
409.0050 279.0516
409.4871 292.7534
409.9692 305.9046
410.4514 317.9561
410.9335 329.6897
411.4156 342.7181
411.8977 356.8896
412.3798 371.8456
412.8619 387.1993
413.3441 402.9878
413.8262 419.3871
414.3083 436.4171
414.7904 454.3261
415.2725 473.6657
415.7546 494.1594
416.2368 515.7336
416.7189 538.8372
417.2010 562.3445
417.6831 586.0551
418.1652 609.6842
418.6473 632.3860
419.1295 654.0162
419.6116 674.1498
420.0937 692.2386
420.5758 709.9774
421.0579 723.3306
421.5400 732.3004
422.0222 736.1641
422.5043 733.3945
422.9864 723.3050
423.4685 706.8448
423.9506 683.9490
424.4327 654.1450
424.9149 619.7104
425.3970 578.6649
425.8791 534.4016
426.3612 489.4161
426.8433 441.9442
427.3254 396.9726
427.8076 355.0683
428.2897 315.9859
428.7718 280.5355
429.2539 249.3210
429.7360 221.3249
430.2181 196.5059
430.7003 175.0072
431.1824 155.7874
431.6645 138.9422
432.1466 124.1749
432.6287 111.5366
433.1108 101.1533
433.5930 91.81554
434.0751 83.08200
434.5572 75.05798
435.0393 68.21228
435.5214 62.58160
436.0035 57.60350
436.4857 52.83633
436.9678 48.41967
437.4499 44.61951
437.9320 41.61970
438.4141 39.01161
438.8962 36.39357
439.3784 33.80505
439.8605 31.36243
440.3426 29.12321
440.8247 27.06139
441.3068 25.09753
441.7889 23.23634
442.2711 21.60193
442.7532 20.46866
443.2353 19.51247
443.7174 18.39515
444.1995 16.62675
444.6816 15.08861
445.1638 14.14824
445.6459 13.68944
446.1280 13.11532
446.6101 12.13781
447.0922 11.17724
447.5743 10.42544
448.0565 10.02631
448.5386 9.525528
449.0207 8.858807
449.5028 8.134052
449.9849 7.495956
450.4670 6.935020
450.9492 6.473721
451.4313 6.134464
451.9134 5.915455
452.3955 5.783516
452.8776 5.773327
453.3597 5.688915
453.8419 5.334820
454.3240 4.743301
454.8061 4.331440
455.2882 4.171028
455.7703 4.109737
456.2524 3.943848
456.7346 3.692333
457.2167 3.464340
457.6988 3.269630
458.1809 3.123699
458.6630 3.108532
459.1451 3.211544
459.6273 3.238255
460.1094 2.894749
460.5915 2.454521
461.0736 2.307793
461.5557 2.669483
462.0378 3.020985
462.5200 2.986458
463.0021 2.699768
463.4842 2.424904
463.9663 2.270283
464.4484 2.158470
464.9305 2.078442
465.4127 2.039871
465.8948 1.998573
466.3769 1.902725
466.8590 1.790672
467.3411 1.692707
467.8232 1.579937
468.3054 1.541668
468.7875 1.608170
469.2696 1.745827
469.7517 1.887512
470.2338 2.072624
470.7159 2.193501
471.1981 2.196548
471.6802 2.072651
472.1623 1.958717
472.6444 1.864796
473.1265 1.778786
473.6086 1.676083
474.0908 1.555614
474.5729 1.474236
475.0550 1.444130
475.5371 1.432899
476.0192 1.418095
476.5013 1.403618
476.9835 1.376774
477.4656 1.321026
477.9477 1.251957
478.4298 1.189285
478.9119 1.122818
479.3940 1.002583
479.8762 0.7561490
480.3583 0.4825670
480.8404 0.3093990
481.3225 0.3109740
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