#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:00:02 +0300 (Thu, 26 Apr 2018) $
#$Revision: 586 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000126.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_1000126
loop_
_publ_author_name
'Lo, K.'
'Chen, Z.'
'Ma, Z.'
_publ_section_title
;
 The crystal structure of clinochalcomenite Note: reported coordinates do
 not produce the reported bond lengths
;
_journal_name_full               'Kexue Tongbao'
_journal_page_first              352
_journal_page_last               355
_journal_volume                  29
_journal_year                    1984
_chemical_compound_source        'Gansu Province, China'
_chemical_formula_sum            'Cu H4 O5 Se'
_chemical_name_mineral           Clinochalcomenite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.27
_cell_angle_gamma                90
_cell_length_a                   8.177
_cell_length_b                   8.611
_cell_length_c                   6.290
_cell_volume                     439.332
_exptl_crystal_density_diffrn    3.425
_cod_original_formula_sum        'Cu Se O5 H4'
_cod_database_code               9015556
_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            R110125.rod
_rod_data_source.block           3500000
_rod_database.code               1000126
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 9015556 COD http://www.crystallography.net/cod/9015556.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
175.4918 0.0000000E+00
175.9739 4.2792998E-02
176.4561 0.1915400
176.9382 0.4478570
177.4203 0.5944330
177.9024 0.5636600
178.3845 0.4754980
178.8666 0.3377950
179.3488 0.1784630
179.8309 7.1243003E-02
180.3130 0.1231190
180.7951 0.4059100
181.2772 0.6977040
181.7593 1.016048
182.2415 1.329216
182.7236 1.636600
183.2057 1.935547
183.6878 2.178020
184.1699 2.278900
184.6520 2.105816
185.1342 2.059513
185.6163 2.276016
186.0984 2.563393
186.5805 2.692329
187.0626 2.587345
187.5447 2.398361
188.0269 2.375557
188.5090 2.528973
188.9911 2.754486
189.4732 3.154278
189.9553 3.594269
190.4374 3.841301
190.9196 3.774494
191.4017 3.519634
191.8838 3.539707
192.3659 3.872086
192.8480 4.053509
193.3301 3.723129
193.8123 3.088364
194.2944 2.678261
194.7765 2.747894
195.2586 2.942188
195.7407 2.806297
196.2228 2.335049
196.7050 1.862221
197.1871 1.671940
197.6692 1.721893
198.1513 1.721306
198.6334 1.623070
199.1155 1.433594
199.5977 1.128876
200.0798 0.7222670
200.5619 0.3782500
201.0440 0.2763370
201.5261 0.4698330
202.0082 0.6110950
202.4904 0.6697310
202.9725 0.7284470
203.4546 0.6698530
203.9367 0.4934390
204.4188 0.2982220
204.9009 0.1312750
205.3831 2.4692999E-02
205.8652 0.1106870
206.3473 4.2782001E-02
206.8294 6.0814001E-02
207.3115 0.1290470
207.7936 0.1536640
208.2758 0.1623190
208.7579 0.1835780
209.2400 0.2258680
209.7221 0.2773210
210.2042 0.4077190
210.6863 0.4990230
211.1685 0.4059870
211.6506 0.1291730
212.1327 0.1432720
212.6148 0.1207430
213.0969 0.4512560
213.5790 0.7836070
214.0612 0.6769940
214.5433 0.4724920
215.0254 0.4752620
215.5075 0.7459950
215.9896 1.077095
216.4717 1.171124
216.9539 0.9104500
217.4360 0.6603470
217.9181 0.3451730
218.4002 8.2599998E-02
218.8823 3.9115999E-02
219.3644 0.2571490
219.8466 0.5289120
220.3287 0.5378570
220.8108 0.2129780
221.2929 3.9875001E-02
221.7750 0.1937070
222.2571 0.4919620
222.7393 0.7367210
223.2214 0.8958020
223.7035 0.9466320
224.1856 0.7762830
224.6677 0.4032440
225.1498 0.1379430
225.6320 0.1423530
226.1141 0.2834630
226.5962 0.3420300
227.0783 0.2708090
227.5604 0.1520310
228.0425 6.3423000E-02
228.5247 1.9570000E-03
229.0068 7.7624999E-02
229.4889 0.2263760
229.9710 0.3893740
230.4531 0.4268610
230.9352 0.2952190
231.4174 9.0805002E-02
231.8995 0.1882210
232.3816 0.4909590
232.8637 0.6559790
233.3458 0.5189630
233.8279 0.1759720
234.3101 4.8965000E-02
234.7922 0.1175800
235.2743 0.1062770
235.7564 3.6812000E-02
236.2385 6.7345001E-02
236.7206 0.1603390
237.2028 0.2090870
237.6849 0.2296030
238.1670 0.3008080
238.6491 0.5008510
239.1312 0.6313860
239.6133 0.5470700
240.0955 0.3542020
240.5776 0.2359160
241.0597 0.3170360
241.5418 0.5537450
242.0239 0.7278560
242.5060 0.7585910
242.9882 0.8400230
243.4703 1.077587
243.9524 1.386761
244.4345 1.644276
244.9166 1.775814
245.3987 1.805546
245.8809 1.844032
246.3630 1.891140
246.8451 1.948692
247.3272 2.057945
247.8093 2.166355
248.2914 2.181915
248.7736 2.043880
249.2557 1.819981
249.7378 1.788528
250.2199 2.114510
250.7020 2.446369
251.1841 2.781860
251.6663 3.082729
252.1484 3.305897
252.6305 3.431713
253.1126 3.472961
253.5947 3.468544
254.0768 3.325108
254.5590 3.250843
255.0411 3.281578
255.5232 3.377655
256.0053 3.514973
256.4874 3.682278
256.9695 3.846058
257.4517 3.924297
257.9338 3.678280
258.4159 3.641502
258.8980 4.063873
259.3801 4.590443
259.8622 4.828350
260.3444 4.644547
260.8265 4.224834
261.3086 3.909164
261.7907 3.650291
262.2728 3.601589
262.7549 3.990314
263.2371 4.474163
263.7192 4.685280
264.2013 4.542313
264.6834 4.267994
265.1655 4.184994
265.6476 4.387943
266.1298 4.571114
266.6119 4.783642
267.0940 4.945210
267.5761 4.955555
268.0582 4.808563
268.5403 4.616962
269.0225 4.506466
269.5046 4.507637
269.9867 4.365784
270.4688 3.941063
270.9509 3.508274
271.4330 3.318871
271.9152 3.393921
272.3973 3.499813
272.8794 3.396194
273.3615 3.064865
273.8436 2.867893
274.3257 2.971741
274.8079 3.100441
275.2900 2.983318
275.7721 2.625957
276.2542 2.282887
276.7363 2.145821
277.2184 2.211674
277.7006 2.269363
278.1827 2.377132
278.6648 2.429092
279.1469 2.323895
279.6290 2.082397
280.1111 1.809536
280.5933 1.509846
281.0754 1.254139
281.5575 1.231037
282.0396 1.657707
282.5217 2.047382
283.0038 2.067230
283.4860 1.773983
283.9681 1.450356
284.4502 1.210091
284.9323 1.025806
285.4144 0.8196530
285.8965 0.5538180
286.3787 0.3497090
286.8608 0.2854730
287.3429 0.3358150
287.8250 0.4426120
288.3071 0.6436460
288.7892 0.8436780
289.2714 0.8865090
289.7535 0.7558360
290.2356 0.6055070
290.7177 0.5129550
291.1998 0.4566570
291.6819 0.3673820
292.1641 0.2043000
292.6462 4.3251000E-02
293.1283 4.0894002E-02
293.6104 5.1566999E-02
294.0925 8.0110002E-03
294.5746 0.2217060
295.0568 0.4858060
295.5389 0.5507470
296.0210 0.3180080
296.5031 9.6325003E-02
296.9852 0.2263030
297.4673 0.5905950
297.9495 0.8790590
298.4316 0.9833150
298.9137 0.9589650
299.3958 0.8438990
299.8779 0.6072010
300.3600 0.4330790
300.8422 0.5390210
301.3243 0.7792090
301.8064 0.8971180
302.2885 0.7635190
302.7706 0.5571140
303.2527 0.4866140
303.7349 0.5600970
304.2170 0.6497960
304.6991 0.6946490
305.1812 0.7227860
305.6633 0.7778630
306.1454 0.8790780
306.6276 0.9726260
307.1097 1.012737
307.5918 1.001095
308.0739 0.9554630
308.5560 0.8285140
309.0381 0.7212220
309.5203 0.7778020
310.0024 1.022129
310.4845 1.216434
310.9666 1.112610
311.4487 0.7896650
311.9308 0.6587260
312.4130 0.8835030
312.8951 1.202374
313.3772 1.401520
313.8593 1.488144
314.3414 1.482525
314.8235 1.297363
315.3057 1.030918
315.7878 0.9889410
316.2699 1.316479
316.7520 1.577248
317.2341 1.322273
317.7162 0.7587010
318.1984 0.3308680
318.6805 0.2800330
319.1626 0.4196470
319.6447 0.4327430
320.1268 0.2794080
320.6089 0.2024190
321.0911 0.4423830
321.5732 0.8181990
322.0553 1.086727
322.5374 1.199116
323.0195 1.194195
323.5016 1.095921
323.9838 0.9034000
324.4659 0.6507260
324.9480 0.2639880
325.4301 0.1106490
325.9122 0.3003880
326.3943 0.2838590
326.8765 0.1580540
327.3586 7.1323000E-02
327.8407 0.3754920
328.3228 0.5869140
328.8049 0.6543390
329.2870 0.6297870
329.7692 0.5661510
330.2513 0.4571760
330.7334 0.3327640
331.2155 0.1653520
331.6976 2.7010001E-03
332.1797 5.3787000E-02
332.6619 5.7697002E-02
333.1440 0.1922070
333.6261 0.1950720
334.1082 0.1317210
334.5903 0.1655620
335.0724 0.4657520
335.5546 0.8028410
336.0367 0.8334880
336.5188 0.5290370
337.0009 0.2107580
337.4830 4.5947999E-02
337.9651 3.0820000E-03
338.4473 1.5560000E-02
338.9294 1.5892001E-02
339.4115 4.3549001E-02
339.8936 0.2821540
340.3757 0.6613390
340.8578 0.8652920
341.3400 0.7009470
341.8221 0.3784030
342.3042 0.2045020
342.7863 0.1781160
343.2684 0.2706600
343.7505 0.5985450
344.2327 1.030098
344.7148 1.216515
345.1969 1.031002
345.6790 0.7337910
346.1611 0.6202240
346.6432 0.6601830
347.1254 0.7097660
347.6075 0.6965410
348.0896 0.6909710
348.5717 0.8201560
349.0538 1.100758
349.5359 1.329926
350.0181 1.311378
350.5002 1.108044
350.9823 1.023739
351.4644 1.215088
351.9465 1.429173
352.4286 1.450054
352.9108 1.311234
353.3929 1.209328
353.8750 1.226864
354.3571 1.351620
354.8392 1.572723
355.3214 1.952904
355.8035 2.283638
356.2856 2.512920
356.7677 2.638496
357.2498 2.623333
357.7319 2.438759
358.2141 2.210400
358.6962 2.106590
359.1783 2.144012
359.6604 2.246555
360.1425 2.363552
360.6246 2.545731
361.1068 2.885197
361.5889 3.384632
362.0710 3.868317
362.5531 4.174637
363.0352 4.296165
363.5173 4.441635
363.9995 4.697163
364.4816 4.896194
364.9637 4.886120
365.4458 4.750332
365.9279 4.718636
366.4100 4.925194
366.8922 5.282295
367.3743 5.502689
367.8564 5.478771
368.3385 5.458740
368.8206 5.499687
369.3027 5.560524
369.7849 5.595242
370.2670 5.590435
370.7491 5.558651
371.2312 5.524654
371.7133 5.523846
372.1954 5.393085
372.6776 5.048061
373.1597 4.656406
373.6418 4.279724
374.1239 3.943710
374.6060 3.687183
375.0881 3.549507
375.5703 3.526512
376.0524 3.442192
376.5345 3.328453
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377.4987 2.675182
377.9808 2.158062
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378.9451 1.806637
379.4272 1.972706
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380.8735 1.839989
381.3557 1.986210
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382.3199 1.982231
382.8020 1.602142
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384.7305 1.313953
385.2126 1.263176
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386.1768 0.7290120
386.6589 0.2583200
387.1411 2.2869000E-02
387.6232 7.6035000E-02
388.1053 0.4462590
388.5874 0.7086750
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390.0338 0.7378350
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391.4801 1.0147000E-02
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392.4443 9.6859997E-03
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404.4973 0.4141310
404.9794 0.2416000
405.4615 7.9242997E-02
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451.7447 1.049419
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452.7089 0.8193400
453.1910 0.8901100
453.6732 1.073803
454.1553 1.091843
454.6374 0.7894020
455.1195 0.5829850
455.6016 0.5929370
456.0837 0.6778600
456.5659 0.7184680
457.0480 0.6938290
457.5301 0.6662640
458.0122 0.7250790
458.4943 0.8673130
458.9764 0.9092250
459.4586 0.7651060
459.9407 0.6404880
460.4228 0.6593360
460.9049 0.7656630
461.3870 0.8642200
461.8691 0.9288860
462.3513 0.9607320
462.8334 0.9298360
463.3155 0.8407170
463.7976 0.8340610
464.2797 1.015652
464.7618 1.223885
465.2440 1.242222
465.7261 1.070244
466.2082 0.8961260
466.6903 0.7227250
467.1724 0.6033630
467.6545 0.6728670
468.1367 0.9336400
468.6188 1.133236
469.1009 1.062645
469.5830 0.8056370
470.0651 0.7756880
470.5472 1.201252
471.0294 1.526424
471.5115 1.513657
471.9936 1.362942
472.4757 1.350239
472.9578 1.537846
473.4399 1.748756
473.9221 1.751259
474.4042 1.470654
474.8863 1.370052
475.3684 1.641834
475.8505 1.897045
476.3326 2.007061
476.8148 1.988297
477.2969 1.876289
477.7790 1.694279
478.2611 1.515808
478.7432 1.489113
479.2253 1.671177
479.7075 1.834316
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