#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 12:50:49 +0300 (Thu, 26 Apr 2018) $
#$Revision: 445 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100000.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_8100000
loop_
_publ_author_name
'Chevrier, G.'
'Giester, G.'
'Zemann, J.'
_publ_section_title
;
 Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2:
 Variation of the hydrogen bond system in the natrochalcite-type series
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              7
_journal_page_last               14
_journal_volume                  206
_journal_year                    1993
_chemical_compound_source        R050152
_chemical_formula_structural     RbCu2(SO4)2(OH)(H2O)
_chemical_formula_sum            'Cu2 H3 O10 Rb S2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.11
_cell_angle_gamma                90
_cell_length_a                   9.246
_cell_length_b                   6.483
_cell_length_c                   7.940
_cell_volume                     427.369
_exptl_crystal_density_diffrn    3.417
_cod_original_formula_sum        'Rb Cu2 S2 O10 H3'
_cod_database_code               9008429
_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            R050152.rod
_rod_data_source.block           3500000
_rod_database.code               8100000
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 9008429 COD http://www.crystallography.net/cod/9008429.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
110.4415 0.0000000E+00
110.9236 5.1775999E-02
111.4057 1.8918000E-02
111.8878 2.9448999E-02
112.3699 5.5856001E-02
112.8520 0.2585170
113.3342 0.4896120
113.8163 0.7470200
114.2984 1.030614
114.7805 1.349796
115.2626 1.700174
115.7447 2.057300
116.2269 2.408399
116.7090 2.772743
117.1911 3.036440
117.6732 3.125450
118.1553 3.182123
118.6374 3.291919
119.1196 3.474263
119.6017 3.684763
120.0838 3.841772
120.5659 3.795959
121.0480 3.917946
121.5301 4.404967
122.0123 4.982557
122.4944 5.330141
122.9765 5.310059
123.4586 5.065943
123.9407 4.975912
124.4228 5.077257
124.9050 5.204960
125.3871 5.336541
125.8692 5.469202
126.3513 5.560457
126.8334 5.620140
127.3155 5.638121
127.7977 5.647500
128.2798 5.823318
128.7619 6.045645
129.2440 6.165064
129.7261 6.178232
130.2082 6.221281
130.6904 6.084284
131.1725 5.951029
131.6546 5.998005
132.1367 6.328539
132.6188 6.763247
133.1009 6.891592
133.5831 6.516458
134.0652 6.161001
134.5473 5.973656
135.0294 5.900513
135.5115 5.875486
135.9936 5.870152
136.4758 5.879080
136.9579 5.746798
137.4400 5.382149
137.9221 4.954718
138.4042 4.504557
138.8863 4.025955
139.3685 3.473918
139.8506 2.789036
140.3327 1.927070
140.8148 1.297268
141.2969 1.014595
141.7790 0.8229370
142.2612 0.5618050
142.7433 0.2246020
143.2254 5.9579000E-02
143.7075 0.1217400
144.1896 9.0735003E-02
144.6717 0.1980560
145.1539 0.1030110
145.6360 7.4948996E-02
146.1181 0.2064760
146.6002 0.2667400
147.0823 0.2800850
147.5644 0.2514930
148.0466 0.1872250
148.5287 0.1462770
149.0108 0.2026460
149.4929 0.3099000
149.9750 0.2987940
150.4571 5.3445000E-02
150.9393 0.2119840
151.4214 0.3119200
151.9035 0.2542660
152.3856 0.1593730
152.8677 0.1067560
153.3498 9.6491002E-02
153.8320 0.1316800
154.3141 0.2521960
154.7962 0.3958740
155.2783 0.5444400
155.7604 0.6917540
156.2425 0.8252330
156.7247 0.9279600
157.2068 0.9939510
157.6889 1.041860
158.1710 1.074798
158.6531 1.093246
159.1352 1.064862
159.6174 0.9903560
160.0995 0.9360220
160.5816 1.043544
161.0637 1.541295
161.5458 1.899149
162.0279 2.054593
162.5101 2.094728
162.9922 2.078606
163.4743 2.028966
163.9564 1.985457
164.4385 2.072309
164.9206 2.438238
165.4028 2.733694
165.8849 2.858024
166.3670 2.874792
166.8491 2.900340
167.3312 2.991417
167.8133 3.125414
168.2955 3.249753
168.7776 3.357624
169.2597 3.432251
169.7418 3.422009
170.2239 3.352229
170.7060 3.352834
171.1882 3.533498
171.6703 3.804749
172.1524 3.982709
172.6345 4.022647
173.1166 4.021547
173.5987 4.070834
174.0809 4.177013
174.5630 4.273809
175.0451 4.341213
175.5272 4.376543
176.0093 4.360799
176.4914 4.267722
176.9735 4.157858
177.4557 4.156981
177.9378 4.348350
178.4199 4.436797
178.9020 4.298753
179.3841 4.033272
179.8662 3.709799
180.3484 3.341906
180.8305 2.977686
181.3126 2.778383
181.7947 2.863579
182.2768 2.955691
182.7589 2.966590
183.2411 2.956737
183.7232 3.021095
184.2053 3.223456
184.6874 3.524730
185.1695 3.679209
185.6516 3.414385
186.1338 3.280463
186.6159 3.445747
187.0980 3.794208
187.5801 4.134341
188.0622 4.342868
188.5443 4.428282
189.0265 4.503269
189.5086 4.482281
189.9907 4.538671
190.4728 4.785289
190.9549 5.163039
191.4370 5.513945
191.9192 5.725250
192.4013 5.806796
192.8834 5.940853
193.3655 6.153751
193.8476 6.386373
194.3297 6.610644
194.8119 6.828581
195.2940 7.059212
195.7761 7.346585
196.2582 7.654660
196.7403 7.829327
197.2224 7.708145
197.7046 7.574800
198.1867 7.681812
198.6688 8.035472
199.1509 8.406915
199.6330 8.635806
200.1151 8.771091
200.5973 8.922362
201.0794 9.100142
201.5615 9.306260
202.0436 9.562527
202.5257 9.881695
203.0078 10.14839
203.4900 10.24655
203.9721 10.25367
204.4542 10.27536
204.9363 10.36507
205.4184 10.47980
205.9005 10.54985
206.3827 10.57146
206.8648 10.52489
207.3469 10.35294
207.8290 10.13472
208.3111 9.974041
208.7932 9.912996
209.2754 9.915364
209.7575 9.911061
210.2396 9.979736
210.7217 9.894376
211.2038 9.505499
211.6859 8.975234
212.1681 8.506554
212.6502 8.216441
213.1323 8.061337
213.6144 7.851102
214.0965 7.553538
214.5786 7.224188
215.0608 6.844134
215.5429 6.445030
216.0250 6.072019
216.5071 5.750745
216.9892 5.472405
217.4713 5.178586
217.9535 4.829170
218.4356 4.507519
218.9177 4.201222
219.3998 3.932820
219.8819 3.758390
220.3640 3.719077
220.8462 3.780422
221.3283 3.712471
221.8104 3.351446
222.2925 3.050228
222.7746 2.915311
223.2567 2.888060
223.7389 2.866559
224.2210 2.795308
224.7031 2.680476
225.1852 2.551343
225.6673 2.429152
226.1494 2.271802
226.6316 2.042933
227.1137 1.769951
227.5958 1.493182
228.0779 1.217061
228.5600 0.9761710
229.0421 0.9147870
229.5243 1.186582
230.0064 1.410082
230.4885 1.393087
230.9706 1.205209
231.4527 1.051692
231.9348 1.046284
232.4170 1.120181
232.8991 1.089286
233.3812 0.8964090
233.8633 0.7152430
234.3454 0.6439390
234.8275 0.6634860
235.3097 0.7022770
235.7918 0.7582940
236.2739 0.7897080
236.7560 0.7178500
237.2381 0.4990830
237.7202 0.3100830
238.2023 0.2991370
238.6845 0.4384070
239.1666 0.5354400
239.6487 0.4914710
240.1308 0.4089770
240.6129 0.4186020
241.0950 0.5350240
241.5772 0.6624040
242.0593 0.7559240
242.5414 0.8153380
243.0235 0.7897840
243.5056 0.5702850
243.9877 0.3261090
244.4699 0.2077810
244.9520 0.2251890
245.4341 0.2824260
245.9162 0.3097650
246.3983 0.3075370
246.8804 0.2840000
247.3626 0.1903330
247.8447 0.1229370
248.3268 0.1616130
248.8089 0.2974350
249.2910 0.4399220
249.7731 0.5186030
250.2553 0.5333470
250.7374 0.4989360
251.2195 0.3804040
251.7016 0.2544930
252.1837 0.1093270
252.6658 4.2357001E-02
253.1480 0.1479160
253.6301 0.1476510
254.1122 2.7476000E-02
254.5943 5.9441999E-02
255.0764 6.6568002E-02
255.5585 6.2454000E-02
256.0407 8.0375999E-02
256.5228 0.1131710
257.0049 0.1346790
257.4870 0.1180090
257.9691 6.1910000E-02
258.4513 2.8886000E-02
258.9334 0.1144890
259.4155 7.2705999E-02
259.8976 0.1771170
260.3797 0.2031760
260.8618 8.3848000E-02
261.3440 3.3505999E-02
261.8261 1.0856000E-02
262.3082 5.2099999E-02
262.7903 0.1462430
263.2724 6.7849003E-02
263.7545 0.1174070
264.2367 0.1242760
264.7188 0.2064220
265.2009 0.1259380
265.6830 9.9469997E-02
266.1651 0.2327580
266.6472 0.2753190
267.1294 0.1759670
267.6115 0.2632240
268.0936 1.7131999E-02
268.5757 6.3744001E-02
269.0578 0.2365750
269.5399 0.1455960
270.0220 0.2358950
270.5042 0.2571030
270.9863 3.5604000E-02
271.4684 0.2176020
271.9505 5.9865002E-02
272.4326 6.4571001E-02
272.9147 0.1143440
273.3969 0.1922090
273.8790 0.2544690
274.3611 0.3403080
274.8432 0.3591280
275.3253 0.2142230
275.8074 3.2077000E-02
276.2896 2.4630999E-02
276.7717 0.1017270
277.2538 0.3055300
277.7359 0.3868460
278.2180 0.2081460
278.7001 0.1128640
279.1823 0.1665820
279.6644 0.2718360
280.1465 0.3478570
280.6286 0.3717570
281.1107 0.3554820
281.5928 0.2918960
282.0750 0.1206100
282.5571 6.2426999E-02
283.0392 0.2287200
283.5213 0.4376310
284.0034 0.5288720
284.4855 0.4815820
284.9677 0.3961180
285.4498 0.3850240
285.9319 0.4782370
286.4140 0.5118110
286.8961 0.4431700
287.3782 0.3499110
287.8604 0.2695820
288.3425 0.2107770
288.8246 0.1887740
289.3067 0.2227710
289.7888 0.3154420
290.2709 0.3983800
290.7531 0.4915520
291.2352 0.5589910
291.7173 0.5704800
292.1994 0.5341520
292.6815 0.4880970
293.1636 0.4585440
293.6458 0.4392640
294.1279 0.3930870
294.6100 0.2642770
295.0921 0.1692710
295.5742 0.1868060
296.0563 0.2801210
296.5385 0.3481720
297.0206 0.3370080
297.5027 0.2736850
297.9848 0.2450290
298.4669 0.2922910
298.9490 0.2989340
299.4312 0.1802290
299.9133 4.9999999E-06
300.3954 0.1165270
300.8775 0.1228360
301.3596 5.6141999E-02
301.8417 3.1879000E-02
302.3239 0.1606860
302.8060 0.2429070
303.2881 0.2306600
303.7702 0.1688850
304.2523 0.1108470
304.7344 6.6568002E-02
305.2166 4.9309999E-02
305.6987 9.1845997E-02
306.1808 0.2013210
306.6629 0.2797810
307.1450 0.3304680
307.6271 0.3347750
308.1093 0.2261050
308.5914 2.1150000E-03
309.0735 0.1767180
309.5556 9.6573003E-02
310.0377 0.2214840
310.5198 0.3771890
311.0020 0.2013750
311.4841 3.0501001E-02
311.9662 0.1043570
312.4483 2.7231000E-02
312.9304 7.9720996E-02
313.4125 0.1529120
313.8947 0.1900100
314.3768 0.2000230
314.8589 0.1462060
315.3410 0.1042520
315.8231 0.1248250
316.3052 0.1931100
316.7874 0.2594520
317.2695 0.3193670
317.7516 0.3543110
318.2337 0.3258710
318.7158 0.2223090
319.1979 9.3264997E-02
319.6801 0.1194220
320.1622 0.3419890
320.6443 0.3924560
321.1264 0.1897020
321.6085 0.1023750
322.0906 0.1924890
322.5728 5.8414001E-02
323.0549 2.9135000E-02
323.5370 3.8986001E-02
324.0191 0.1655660
324.5012 0.2192150
324.9833 0.1746170
325.4655 0.1015960
325.9476 6.3621998E-02
326.4297 6.3238002E-02
326.9118 7.3678002E-02
327.3939 0.1111930
327.8760 0.1453910
328.3582 0.1414870
328.8403 9.9684998E-02
329.3224 6.5885998E-02
329.8045 7.7693000E-02
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330.7687 0.1072200
331.2509 4.2553999E-02
331.7330 0.1701210
332.2151 0.1717220
332.6972 8.0610000E-02
333.1793 6.3720001E-03
333.6614 6.2950002E-03
334.1436 5.1190998E-02
334.6257 5.9440002E-02
335.1078 3.3496998E-02
335.5899 1.9513000E-02
336.0720 0.1530130
336.5541 0.3001700
337.0363 0.3329710
337.5184 0.2031180
338.0005 1.0515000E-02
338.4826 9.7502001E-02
338.9647 0.1051530
339.4468 0.1004710
339.9290 7.9000004E-02
340.4111 5.7817999E-02
340.8932 6.3656002E-02
341.3753 9.8292999E-02
341.8574 0.1212680
342.3395 9.4021998E-02
342.8217 1.0613000E-02
343.3038 8.0757998E-02
343.7859 0.2146800
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344.7501 0.3762480
345.2322 0.3691010
345.7144 0.3208210
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346.6786 0.1097920
347.1607 6.7901000E-02
347.6428 0.1796520
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349.5713 8.9580998E-02
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352.9461 0.1249360
353.4282 8.4746003E-02
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356.3209 5.4827999E-02
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357.2852 7.2848000E-02
357.7673 0.2433220
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368.8560 0.5542690
369.3381 0.7161000
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372.2308 0.9533030
372.7129 1.154146
373.1950 1.299616
373.6771 1.299056
374.1592 1.251374
374.6414 1.267094
375.1235 1.384713
375.6056 1.548958
376.0877 1.664946
376.5698 1.716104
377.0519 1.766652
377.5341 1.792925
378.0162 1.821331
378.4983 1.892252
378.9804 2.015002
379.4625 2.152229
379.9446 2.260378
380.4268 2.339041
380.9089 2.382615
381.3910 2.354062
381.8731 2.351408
382.3552 2.425356
382.8373 2.545443
383.3195 2.664920
383.8016 2.764156
384.2837 2.844110
384.7658 2.903437
385.2479 2.934990
385.7300 2.968860
386.2122 3.008247
386.6943 3.057666
387.1764 3.125504
387.6585 3.213720
388.1406 3.304337
388.6227 3.405439
389.1049 3.506945
389.5870 3.497406
390.0691 3.286327
390.5512 3.087369
391.0333 3.060387
391.5154 3.169421
391.9976 3.295541
392.4796 3.403210
392.9618 3.492392
393.4439 3.558793
393.9260 3.598500
394.4081 3.620735
394.8902 3.621016
395.3723 3.609670
395.8545 3.607551
396.3366 3.625812
396.8187 3.626315
397.3008 3.562144
397.7829 3.449186
398.2650 3.348952
398.7472 3.272974
399.2293 3.225669
399.7114 3.232438
400.1935 3.298550
400.6756 3.349155
401.1577 3.386679
401.6399 3.378360
402.1220 3.239327
402.6041 2.961965
403.0862 2.725950
403.5683 2.693874
404.0504 2.851259
404.5326 2.942643
405.0147 2.931478
405.4968 2.893242
405.9789 2.843184
406.4610 2.794137
406.9431 2.781018
407.4253 2.823750
407.9074 2.892210
408.3895 2.911331
408.8716 2.795172
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