#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:20:53 +0300 (Thu, 24 May 2018) $
#$Revision: 661 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000189.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_1000189
loop_
_publ_author_name
'Menchetti, S.'
'Bindi, L.'
'Bonazzi, P.'
'Olmi, F.'
_publ_section_title
;
 Disordered distribution of Cu in the crystal structure of leightonite,
 K2Ca2Cu(SO4)4.2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              721
_journal_page_last               725
_journal_volume                  87
_journal_year                    2002
_chemical_compound_source        R050211
_chemical_formula_sum            'Ca Cu0.68 H4 K O9 S2'
_chemical_name_mineral           Leightonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.21
_cell_angle_gamma                90
_cell_length_a                   11.654
_cell_length_b                   7.497
_cell_length_c                   10.097
_cell_volume                     720.776
_exptl_crystal_density_diffrn    3.083
_cod_original_formula_sum        'K O9 Ca Cu.68 S2 H4'
_cod_database_code               9002725
_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            R050211.rod
_rod_data_source.block           3500000
_rod_database.code               1000189
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 9002725 COD http://www.crystallography.net/cod/9002725.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
140.5114 0.0000000E+00
140.9935 0.3240280
141.4756 2.5055001E-02
141.9577 6.1767999E-02
142.4399 0.5092470
142.9220 0.7808760
143.4041 0.7432330
143.8862 0.7210690
144.3683 0.9330140
144.8504 1.408913
145.3326 2.002556
145.8147 2.741364
146.2968 3.595665
146.7789 4.308014
147.2610 4.861763
147.7431 5.428391
148.2253 6.049568
148.7074 6.837723
149.1895 7.423080
149.6716 7.696167
150.1537 7.655159
150.6358 7.698097
151.1180 7.862297
151.6001 8.097427
152.0822 8.381683
152.5643 8.888779
153.0464 9.338135
153.5285 9.857338
154.0107 10.80095
154.4928 11.48561
154.9749 11.40886
155.4570 11.06685
155.9391 10.98284
156.4212 11.44328
156.9034 11.69064
157.3855 11.54584
157.8676 10.95988
158.3497 10.29454
158.8318 9.463966
159.3139 8.626007
159.7961 7.975868
160.2782 7.895790
160.7603 7.738235
161.2424 7.168419
161.7245 6.023277
162.2066 4.967575
162.6888 4.282356
163.1709 3.821815
163.6530 3.350349
164.1351 2.770164
164.6172 2.160904
165.0993 1.567902
165.5815 0.9984210
166.0636 0.4370120
166.5457 0.2541730
167.0278 0.9519500
167.5099 1.399185
167.9920 1.321381
168.4742 1.031960
168.9563 0.7601930
169.4384 0.5277330
169.9205 0.3579100
170.4026 0.3360980
170.8847 0.4006960
171.3669 0.3847500
171.8490 0.1839600
172.3311 0.1399230
172.8132 0.5203700
173.2953 0.9369280
173.7774 1.422234
174.2596 2.016266
174.7417 2.707863
175.2238 3.452988
175.7059 4.323845
176.1880 5.199348
176.6701 5.892395
177.1523 6.315987
177.6344 6.606064
178.1165 6.843674
178.5986 7.050819
179.0807 7.357491
179.5628 7.961411
180.0450 8.726723
180.5271 9.370155
181.0092 9.803795
181.4913 10.11565
181.9734 10.43867
182.4555 10.76770
182.9377 11.03362
183.4198 11.09260
183.9019 11.03521
184.3840 11.12042
184.8661 11.40372
185.3482 11.87438
185.8304 12.59900
186.3125 13.57690
186.7946 14.55050
187.2767 15.24780
187.7588 15.73205
188.2409 16.26589
188.7231 16.93143
189.2052 17.69029
189.6873 18.46974
190.1694 19.27867
190.6515 20.06133
191.1336 20.67075
191.6158 21.14611
192.0979 21.86839
192.5800 23.09203
193.0621 24.61388
193.5442 25.70527
194.0263 26.34101
194.5085 26.75799
194.9906 27.16250
195.4727 27.55551
195.9548 27.94537
196.4369 28.36154
196.9190 28.77875
197.4012 29.10107
197.8833 29.35557
198.3654 29.44753
198.8475 29.06844
199.3296 28.18622
199.8117 27.50763
200.2939 27.31020
200.7760 27.51170
201.2581 27.46059
201.7402 27.10048
202.2223 26.64154
202.7044 26.39869
203.1866 26.43944
203.6687 26.19269
204.1508 25.39609
204.6329 24.09839
205.1150 23.04044
205.5971 22.24181
206.0793 21.63723
206.5614 21.17250
207.0435 20.86894
207.5256 20.63419
208.0077 20.50781
208.4898 20.48242
208.9720 20.15147
209.4541 19.41570
209.9362 18.54485
210.4183 17.84489
210.9004 17.34396
211.3825 16.93040
211.8647 16.57460
212.3468 16.27709
212.8289 16.06068
213.3110 15.98980
213.7931 15.90879
214.2752 15.63863
214.7574 15.15495
215.2395 14.54070
215.7216 13.74316
216.2037 12.75674
216.6858 12.01651
217.1679 11.59051
217.6500 11.32253
218.1322 11.05025
218.6143 10.78528
219.0964 10.47118
219.5785 10.07397
220.0606 9.578835
220.5427 9.198235
221.0249 8.965240
221.5070 8.809540
221.9891 8.657784
222.4712 8.496628
222.9533 8.361748
223.4354 8.280365
223.9176 8.252659
224.3997 8.127659
224.8818 7.817680
225.3639 7.498169
225.8460 7.385967
226.3281 7.585102
226.8103 7.817123
227.2924 8.007988
227.7745 8.149628
228.2566 8.365314
228.7387 8.693851
229.2208 9.049316
229.7030 9.344959
230.1851 9.568378
230.6672 9.746422
231.1493 9.834587
231.6314 9.821285
232.1135 10.03326
232.5957 10.57086
233.0778 11.22620
233.5599 11.78388
234.0420 12.16115
234.5241 12.60719
235.0062 13.21486
235.4884 13.98164
235.9705 14.57317
236.4526 14.88428
236.9347 15.13515
237.4168 15.53590
237.8989 16.16668
238.3811 16.79124
238.8632 17.38630
239.3453 17.95212
239.8274 18.42606
240.3095 18.83015
240.7916 19.12107
241.2738 19.21974
241.7559 18.91270
242.2380 18.85035
242.7201 19.22611
243.2022 20.00709
243.6843 20.57465
244.1665 20.83869
244.6486 21.00620
245.1307 21.21001
245.6128 21.37137
246.0949 21.74535
246.5770 22.47788
247.0592 23.50975
247.5413 24.24517
248.0234 24.55421
248.5055 24.72412
248.9876 24.93832
249.4697 25.18619
249.9519 25.50221
250.4340 25.89718
250.9161 26.36169
251.3982 26.87724
251.8803 27.56013
252.3624 28.15169
252.8446 28.43412
253.3267 28.23310
253.8088 28.11436
254.2909 28.16734
254.7730 28.33708
255.2551 28.37722
255.7373 28.18306
256.2194 28.00248
256.7015 27.99445
257.1836 28.23743
257.6657 28.49557
258.1478 28.68022
258.6299 28.85872
259.1121 29.27905
259.5942 30.04447
260.0763 30.88679
260.5584 31.68536
261.0405 32.40882
261.5226 33.15777
262.0048 33.88278
262.4869 34.68031
262.9690 35.80960
263.4511 37.32958
263.9332 39.00930
264.4153 40.79756
264.8975 42.76997
265.3796 44.60772
265.8617 46.29203
266.3438 47.83750
266.8259 49.30117
267.3080 50.66627
267.7902 51.99878
268.2723 53.29613
268.7544 54.58483
269.2365 55.78609
269.7186 56.94557
270.2007 58.00283
270.6829 58.80577
271.1650 59.27146
271.6471 59.74389
272.1292 60.46035
272.6113 61.44741
273.0934 61.77112
273.5756 61.25270
274.0577 60.40670
274.5398 59.87227
275.0219 59.71930
275.5040 59.52975
275.9861 59.20123
276.4683 58.73389
276.9504 58.12946
277.4325 57.37706
277.9146 56.51723
278.3967 55.60843
278.8788 54.66348
279.3610 53.56195
279.8431 52.19463
280.3252 50.65717
280.8073 49.38534
281.2894 48.44734
281.7715 47.49888
282.2537 46.20715
282.7358 44.56632
283.2179 42.89240
283.7000 41.23017
284.1821 39.57852
284.6642 37.98722
285.1464 36.45514
285.6285 34.91086
286.1106 33.25398
286.5927 31.50047
287.0748 29.88728
287.5569 28.48158
288.0391 27.18488
288.5212 25.76457
289.0033 24.21065
289.4854 22.77094
289.9675 21.68821
290.4496 20.88971
290.9318 19.97970
291.4139 18.89981
291.8960 17.72834
292.3781 16.51566
292.8602 15.27287
293.3423 14.25044
293.8245 13.76288
294.3066 13.60949
294.7887 13.09573
295.2708 12.14037
295.7529 11.05082
296.2350 10.17638
296.7172 9.499405
297.1993 8.917244
297.6814 8.413536
298.1635 7.959091
298.6456 7.522343
299.1277 7.104454
299.6099 6.641838
300.0920 6.040184
300.5741 5.344086
301.0562 4.697350
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302.0204 3.614983
302.5026 3.332317
302.9847 3.248600
303.4668 3.153660
303.9489 2.845631
304.4310 2.413563
304.9131 1.996544
305.3953 1.634380
305.8774 1.310684
306.3595 1.000114
306.8416 0.7127990
307.3237 0.4917070
307.8058 0.4555090
308.2880 0.4738770
308.7701 0.3717920
309.2522 4.4468001E-02
309.7343 0.2874760
310.2164 0.4412310
310.6985 0.4573970
311.1807 0.4441410
311.6628 0.5006220
312.1449 0.5317120
312.6270 0.4042430
313.1091 2.4878999E-02
313.5912 0.2492870
314.0734 8.5583001E-02
314.5555 0.3178940
315.0376 0.6028100
315.5197 0.5253560
316.0018 0.3525620
316.4839 0.2389450
316.9661 0.2038690
317.4482 0.1819420
317.9303 0.1077160
318.4124 4.3053001E-02
318.8945 6.0752999E-02
319.3766 0.3192900
319.8588 0.5420990
320.3409 0.5735550
320.8230 0.4149590
321.3051 0.3202480
321.7872 0.4620060
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322.7515 0.7103270
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323.7157 0.2791440
324.1978 0.2662280
324.6799 0.3946040
325.1620 0.4493870
325.6442 0.2726360
326.1263 0.1076810
326.6084 8.5124999E-02
327.0905 0.4345820
327.5726 0.6067120
328.0547 0.4542390
328.5369 0.1139370
329.0190 9.8018996E-02
329.5011 0.1516300
329.9832 0.1279300
330.4653 3.8586002E-02
330.9474 0.1670800
331.4296 0.3104210
331.9117 0.3797380
332.3938 0.3919370
332.8759 0.3680800
333.3580 0.2855110
333.8401 0.1925430
334.3223 9.1812000E-02
334.8044 1.5907001E-02
335.2865 4.9072001E-02
335.7686 5.4798000E-02
336.2507 0.1550220
336.7328 9.3112998E-02
337.2150 0.2164880
337.6971 0.4559100
338.1792 0.5506060
338.6613 0.5271110
339.1434 0.5721050
339.6255 0.7272990
340.1077 0.8524550
340.5898 0.8173480
341.0719 0.5896610
341.5540 0.4458200
342.0361 0.4144440
342.5182 0.4806100
343.0003 0.6645580
343.4825 0.9934500
343.9646 1.230614
344.4467 1.188316
344.9288 0.8930550
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356.4996 1.025288
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380.6054 5.8159001E-02
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426.8886 79.12769
427.3708 81.19529
427.8529 82.99638
428.3350 84.26935
428.8171 84.90763
429.2992 85.80424
429.7813 87.14331
430.2635 88.49437
430.7456 89.41967
431.2277 89.82520
431.7098 90.16915
432.1919 90.52151
432.6740 90.86619
433.1562 91.23178
433.6383 91.65343
434.1204 91.78121
434.6025 91.50402
435.0846 90.78394
435.5667 89.20719
436.0489 86.59373
436.5310 83.82062
437.0131 82.04549
437.4952 81.03702
437.9773 80.02623
438.4594 78.55828
438.9416 77.07461
439.4236 76.09478
439.9058 75.61566
440.3879 75.61304
440.8700 76.03647
441.3521 76.93951
441.8342 78.41679
442.3163 80.55765
442.7985 83.02421
443.2806 85.21172
443.7627 87.68394
444.2448 91.37121
444.7269 97.42068
445.2090 103.9001
445.6912 110.0652
446.1733 115.8815
446.6554 121.8656
447.1375 128.4750
447.6196 134.9831
448.1017 140.9490
448.5839 147.5701
449.0660 151.9340
449.5481 153.8153
450.0302 153.4859
450.5123 151.3401
450.9944 146.8570
451.4766 141.4944
451.9587 135.3741
452.4408 128.3695
452.9229 122.3994
453.4050 117.3063
453.8871 113.3944
454.3693 110.8912
454.8514 109.7930
455.3335 109.9666
455.8156 111.4831
456.2977 114.1492
456.7798 117.5385
457.2620 121.6864
457.7441 126.7385
458.2262 132.8323
458.7083 139.8916
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