#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:07:23 +0300 (Thu, 26 Apr 2018) $
#$Revision: 649 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000182.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_1000182
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        R120155
_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 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            R120155.rod
_rod_data_source.block           3500000
_rod_database.code               1000182
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
145.7649 0.0000000E+00
147.6934 0.8397390
149.6218 0.1062560
151.5503 0.1073720
153.4788 1.292192
155.4072 3.367067
157.3357 6.260584
159.2642 10.31756
161.1926 15.43092
163.1211 21.86398
165.0496 30.12826
166.9780 39.22279
168.9065 49.30432
170.8350 59.73961
172.7634 68.25902
174.6919 76.00703
176.6204 79.13561
178.5488 76.08784
180.4773 70.18632
182.4058 61.27200
184.3342 51.34875
186.2627 43.91645
188.1912 39.53173
190.1196 36.01339
192.0481 33.42295
193.9766 31.52285
195.9050 30.55990
197.8335 30.25125
199.7620 30.29257
201.6904 30.70346
203.6189 31.64738
205.5474 32.67608
207.4758 35.12429
209.4043 39.21331
211.3328 44.47601
213.2612 51.02881
215.1897 58.67892
217.1182 67.28565
219.0466 76.92891
220.9751 86.26856
222.9036 97.77814
224.8320 104.2046
226.7605 103.6916
228.6890 96.92025
230.6174 82.80122
232.5459 61.44257
234.4744 43.58928
236.4028 29.67790
238.3313 19.06070
240.2598 12.49919
242.1882 8.015543
244.1167 4.962627
246.0452 3.139464
247.9736 2.107015
249.9021 1.876604
251.8306 1.733652
253.7590 1.646178
255.6875 1.478161
257.6160 1.058522
259.5444 0.4857020
261.4729 0.1924320
263.4014 0.1538390
265.3298 6.0757000E-02
267.2583 0.1462940
269.1868 0.1612930
271.1152 0.2064720
273.0437 0.1218190
274.9722 5.5952001E-02
276.9006 4.4604000E-02
278.8291 0.1964620
280.7576 0.1272010
282.6860 7.7829999E-03
284.6145 6.5958999E-02
286.5430 0.1982010
288.4714 0.2832470
290.3999 0.1001920
292.3284 3.1831998E-02
294.2568 5.5450998E-02
296.1853 0.2456520
298.1138 0.1401880
300.0422 0.3984990
301.9707 0.4080900
303.8992 7.4189998E-02
305.8276 0.2073650
307.7561 0.2749950
309.6846 0.4013050
311.6130 0.1572320
313.5415 0.2179280
315.4700 5.9395000E-02
317.3984 0.2780220
319.3269 2.7451999E-02
321.2554 0.3122610
323.1838 0.4487470
325.1123 0.4480140
327.0408 0.2202430
328.9692 0.1305130
330.8977 0.2577760
332.8262 3.4678999E-02
334.7546 9.4915003E-02
336.6831 0.1689820
338.6116 9.8837003E-02
340.5400 0.3215200
342.4685 0.7204740
344.3970 0.8127140
346.3254 0.6681670
348.2539 0.5050510
350.1824 0.3144600
352.1108 0.1296110
354.0393 6.8340003E-02
355.9678 0.2256500
357.8962 0.2748810
359.8247 0.3339800
361.7532 0.5026100
363.6816 0.7265400
365.6101 0.6503700
367.5386 0.6985660
369.4670 0.5500450
371.3955 0.1658620
373.3240 0.3102210
375.2524 0.9232710
377.1809 1.677072
379.1094 2.211494
381.0378 2.711205
382.9663 3.333480
384.8948 4.086133
386.8232 5.686775
388.7517 8.341810
390.6802 10.76787
392.6086 12.68472
394.5371 14.33378
396.4656 15.60382
398.3940 16.87277
400.3225 18.30690
402.2510 20.04487
404.1794 22.73387
406.1079 26.34920
408.0364 30.45023
409.9648 34.95716
411.8933 40.02889
413.8218 46.49704
415.7502 52.65870
417.6787 59.44056
419.6072 64.37187
421.5356 62.23802
423.4641 53.93655
425.3926 43.90953
427.3210 31.69161
429.2495 21.80431
431.1780 15.99719
433.1064 11.79071
435.0349 8.785080
436.9634 6.735496
438.8918 5.789739
440.8203 5.558764
442.7488 5.110042
444.6772 4.478213
446.6057 4.144720
448.5342 4.293193
450.4626 4.369278
452.3911 4.236231
454.3196 4.064326
456.2480 3.908690
458.1765 3.754317
460.1050 3.539783
462.0334 3.331912
463.9619 3.293364
465.8904 3.431371
467.8188 3.553094
469.7473 3.692498
471.6758 3.707846
473.6042 3.445174
475.5327 3.230012
477.4612 3.233999
479.3896 3.318418
481.3181 3.422967
483.2466 3.493489
485.1750 3.357653
487.1035 2.980724
489.0320 2.804062
490.9604 3.053032
492.8889 3.157298
494.8174 2.851345
496.7458 3.000711
498.6743 3.052133
500.6028 3.024567
502.5313 2.711411
504.4597 2.783317
506.3882 2.714561
508.3167 2.642102
510.2451 2.762254
512.1736 2.486513
514.1021 2.590661
516.0305 2.542679
517.9590 2.563826
519.8875 2.443385
521.8159 2.389941
523.7444 2.499569
525.6729 2.527896
527.6013 2.397425
529.5298 2.416036
531.4583 2.110154
533.3867 2.094476
535.3152 2.244111
537.2437 2.127074
539.1721 2.150453
541.1006 2.109709
543.0291 1.811991
544.9575 2.012833
546.8860 1.967128
548.8145 1.682506
550.7429 1.836566
552.6714 1.597130
554.5999 1.497833
556.5283 1.503956
558.4568 1.399739
560.3853 1.256597
562.3137 0.9602700
564.2422 0.7879740
566.1707 0.8780280
568.0991 0.9116830
570.0276 0.6850820
571.9561 0.4489190
573.8845 0.3998760
575.8130 0.4486700
577.7415 0.4252280
579.6699 0.3851820
581.5984 0.6253080
583.5269 0.4854440
585.4553 1.124202
587.3838 0.4756170
589.3123 6.3444003E-02
591.2407 0.2465480
593.1692 0.3928400
595.0977 0.3201090
597.0261 0.2088560
598.9546 9.1894999E-02
600.8831 2.8388999E-02
602.8115 7.1777001E-02
604.7400 0.3053470
606.6685 0.2904260
608.5969 0.4847950
610.5254 0.7050070
612.4539 0.7909890
614.3823 1.163915
616.3108 1.372860
618.2393 1.454944
620.1677 1.302962
622.0962 1.184369
624.0247 1.113747
625.9531 1.186200
627.8816 1.478122
629.8101 1.937485
631.7385 2.641180
633.6670 3.405843
635.5955 3.815363
637.5239 3.895742
639.4524 4.042524
641.3809 4.253163
643.3093 4.576938
645.2378 5.140239
647.1663 5.598298
649.0947 5.925422
651.0232 6.148203
652.9517 6.060964
654.8801 6.149229
656.8086 6.674042
658.7371 7.529477
660.6655 8.766180
662.5940 10.16744
664.5225 11.33830
666.4509 12.33664
668.3794 13.60497
670.3079 15.25760
672.2363 15.97647
674.1648 15.64836
676.0933 14.89206
678.0217 13.70927
679.9502 12.16526
681.8787 9.998736
683.8071 8.055809
685.7356 6.733850
687.6641 5.693245
689.5925 4.714980
691.5210 3.937955
693.4495 3.678197
695.3779 2.881848
697.3064 2.963224
699.2349 2.000615
701.1633 1.512781
703.0918 1.497301
705.0203 1.602212
706.9487 1.818486
708.8772 1.990007
710.8057 2.152558
712.7341 1.981812
714.6626 1.190585
716.5911 0.5927690
718.5195 0.5478310
720.4480 0.6285860
722.3765 0.8097960
724.3049 0.8963170
726.2334 0.6301040
728.1619 0.3787620
730.0903 0.6673090
732.0188 1.179799
733.9473 1.343200
735.8757 1.237932
737.8042 1.091483
739.7327 0.9364820
741.6611 0.8904990
743.5896 0.9459890
745.5181 0.9668600
747.4465 0.9330840
749.3750 0.8841990
751.3035 0.7609700
753.2319 0.7660680
755.1604 1.118250
757.0889 1.306090
759.0173 1.079450
760.9458 0.8352550
762.8743 0.6964850
764.8027 0.6670650
766.7312 0.8711480
768.6597 1.081252
770.5881 0.9875840
772.5166 0.8048210
774.4451 0.8812700
776.3735 1.097845
778.3020 1.249708
780.2305 1.334702
782.1589 1.406661
784.0874 1.474011
786.0159 1.493424
787.9443 1.462412
789.8728 1.432132
791.8013 1.363826
793.7297 1.397460
795.6582 1.580081
797.5867 1.793297
799.5151 2.108286
801.4436 2.289283
803.3721 2.215843
805.3005 2.081805
807.2290 1.897368
809.1575 1.777622
811.0859 1.811730
813.0144 1.909348
814.9429 2.019722
816.8713 2.145812
818.7998 2.322854
820.7283 2.480676
822.6567 2.508999
824.5852 2.447357
826.5137 2.334507
828.4421 2.211459
830.3706 2.313783
832.2991 2.580666
834.2275 2.545619
836.1560 2.196265
838.0845 2.180363
840.0129 2.523753
841.9414 2.832931
843.8699 3.093472
845.7983 3.154924
847.7268 2.943838
849.6553 2.719907
851.5837 2.500741
853.5122 2.472454
855.4407 2.786221
857.3691 2.924001
859.2976 2.578497
861.2261 2.303745
863.1545 2.293107
865.0830 2.372559
867.0115 2.578324
868.9399 2.720235
870.8684 2.697072
872.7969 2.544652
874.7253 2.227620
876.6538 1.866646
878.5823 1.577323
880.5107 1.288972
882.4392 0.7686770
884.3677 0.3185250
886.2961 0.5487700
888.2246 1.084442
890.1531 1.244906
892.0815 1.165984
894.0100 1.042494
895.9385 0.9407180
897.8669 1.084787
899.7954 1.388765
901.7239 1.455032
903.6523 1.289867
905.5808 1.023597
907.5093 0.6662430
909.4377 0.5172760
911.3662 0.6048380
913.2947 0.6499490
915.2231 0.6679460
917.1516 0.6110440
919.0801 0.4429720
921.0085 0.3022720
922.9370 0.1902110
924.8655 0.1131240
926.7939 8.7605000E-02
928.7224 7.8147002E-02
930.6509 0.1567600
932.5793 7.9425998E-02
934.5078 0.3068820
936.4363 0.2784350
938.3647 0.2214220
940.2932 0.2482740
942.2217 0.3518830
944.1501 0.3338050
946.0786 0.2031940
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951.8640 0.3382550
953.7925 0.1109240
955.7209 0.3575190
957.6494 0.1455690
959.5779 9.7923003E-02
961.5063 0.2359470
963.4348 0.2710070
965.3633 0.1595190
967.2917 5.1995002E-02
969.2202 2.4002001E-02
971.1487 7.7436000E-02
973.0771 0.1563000
975.0056 0.3554320
976.9341 0.2206550
978.8625 5.0048001E-02
980.7910 6.9200002E-02
982.7195 0.1517820
984.6479 0.1967450
986.5764 0.2853380
988.5049 0.5988150
990.4333 0.8368180
992.3618 0.6318420
994.2903 0.2663490
996.2188 7.9158001E-02
998.1472 0.1284910
1000.076 0.1374570
1002.004 7.1266003E-02
1003.933 0.1591060
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1011.646 7.8239001E-02
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1021.289 6.1879002E-02
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1038.645 0.9205120
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1052.144 0.7788530
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1059.858 6.5513998E-02
1061.787 0.1633060
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1096.499 5.0252002E-02
1098.427 9.5729999E-02
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1106.141 8.4854998E-02
1108.070 4.0146999E-02
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1111.927 1.5947999E-02
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1150.496 5.2751001E-02
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1158.210 3.1791002E-02
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1162.067 0.1058580
1163.995 4.5752998E-02
1165.924 3.2334000E-02
1167.852 1.0968000E-02
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1177.495 0.1614100
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1200.636 9.6089998E-03
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1223.778 1.086525
1225.706 1.176301
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1233.420 0.1918060
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1239.206 1.114091
1241.134 1.069154
1243.063 0.8437050
1244.991 0.6860970
1246.919 1.246564
1248.848 1.911685
1250.776 1.979751
1252.705 1.858883
1254.633 1.685634
1256.562 1.608236
1258.490 1.810942
1260.419 2.070219
1262.347 2.258021
1264.276 2.629709
1266.204 3.290678
1268.133 4.003516
1270.061 4.690236
1271.990 5.628833
1273.918 6.955504
1275.846 8.017404
1277.775 8.715409
1279.703 10.17304
1281.632 12.56776
1283.560 15.69967
1285.489 18.91409
1287.417 20.51811
1289.346 20.65273
1291.274 18.95532
1293.203 16.35744
1295.131 13.46901
1297.060 10.76159
1298.988 8.517212
1300.917 6.717148
1302.845 5.467837
1304.773 4.371881
1306.702 3.276336
1308.630 2.335629
1310.559 1.549893
1312.487 1.150574
1314.416 1.274475
1316.344 1.126691
1318.273 0.6416270
1320.201 0.4046900
1322.130 0.4026600
1324.058 0.7033060
1325.987 1.067485
1327.915 0.5288550
1329.844 6.0369998E-02
1331.772 0.1770410
1333.700 0.8929050
1335.629 0.8717530
1337.557 0.7014810
1339.486 0.0000000E+00
