#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:16:33 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1051 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000501.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_1000501
loop_
_publ_author_name
'Brunton, G. D.'
_publ_section_title
;
 Refinement of the callaghanite structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              965
_journal_page_last               965
_journal_volume                  58
_journal_year                    1973
_chemical_compound_source        R050598
_chemical_formula_sum            'C H10 Cu2 Mg2 O11'
_chemical_name_mineral           Callaghanite
_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                 107.38
_cell_angle_gamma                90
_cell_length_a                   10.0060
_cell_length_b                   11.7520
_cell_length_c                   8.2132
_cell_volume                     921.701
_exptl_crystal_density_diffrn    2.690
_cod_original_formula_sum        'Cu2 Mg2 C O11 H10'
_cod_database_code               9000379
_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            R050598.rod
_rod_data_source.block           3500000
_rod_database.code               1000501
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 9000379 COD http://www.crystallography.net/cod/9000379.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
131.9877 0.0000000E+00
132.4698 0.2888870
132.9520 0.4320560
133.4341 6.4094998E-02
133.9162 0.1086850
134.3983 0.3786050
134.8804 1.344048
135.3625 2.560192
135.8447 3.970463
136.3268 5.712635
136.8089 8.040524
137.2910 10.99704
137.7731 14.28645
138.2552 17.86055
138.7374 21.71585
139.2195 25.76768
139.7016 30.32122
140.1837 34.84062
140.6658 38.08805
141.1479 39.82047
141.6301 40.95419
142.1122 41.76840
142.5943 41.92006
143.0764 42.84166
143.5585 44.48360
144.0406 46.83951
144.5228 50.24458
145.0049 56.01003
145.4870 61.17057
145.9691 64.17712
146.4512 65.48052
146.9333 63.95477
147.4155 58.73356
147.8976 50.16609
148.3797 41.93051
148.8618 33.28704
149.3439 25.39610
149.8260 18.99599
150.3082 14.23360
150.7903 10.70610
151.2724 8.470238
151.7545 7.559107
152.2366 7.389288
152.7188 8.342718
153.2009 9.712139
153.6830 11.30773
154.1651 12.86508
154.6472 14.34847
155.1293 16.06500
155.6115 18.05352
156.0936 20.35567
156.5757 23.37603
157.0578 26.58551
157.5399 29.36658
158.0220 32.33596
158.5042 34.23464
158.9863 34.39299
159.4684 32.52943
159.9505 30.19515
160.4326 27.40752
160.9147 24.52757
161.3969 22.09352
161.8790 20.19140
162.3611 18.84614
162.8432 18.17252
163.3253 18.37407
163.8074 18.66899
164.2896 18.90887
164.7717 18.99251
165.2538 18.71688
165.7359 17.85515
166.2180 16.67793
166.7001 15.34326
167.1823 13.81783
167.6644 12.31522
168.1465 10.95940
168.6286 9.733391
169.1107 8.590565
169.5928 7.681061
170.0750 6.772356
170.5571 5.562983
171.0392 3.832762
171.5213 2.070765
172.0034 0.5716860
172.4855 0.6524520
172.9677 1.510471
173.4498 1.804178
173.9319 1.744822
174.4140 1.643469
174.8961 1.659351
175.3782 1.575672
175.8604 1.164883
176.3425 0.4355180
176.8246 0.5238090
177.3067 1.740162
177.7888 3.151384
178.2709 4.618498
178.7531 6.134159
179.2352 7.679377
179.7173 9.306633
180.1994 11.01487
180.6815 12.54806
181.1636 13.84225
181.6458 14.82244
182.1279 15.20346
182.6100 14.69162
183.0921 13.57449
183.5742 12.35106
184.0563 10.97624
184.5385 9.704893
185.0206 8.890757
185.5027 8.543613
185.9848 8.360548
186.4669 8.235668
186.9490 8.261824
187.4312 8.661596
187.9133 9.448002
188.3954 10.49339
188.8775 11.65510
189.3596 12.92842
189.8417 14.40094
190.3239 16.18346
190.8060 18.18184
191.2881 19.86539
191.7702 21.24236
192.2523 22.27726
192.7344 22.96081
193.2166 23.28940
193.6987 23.16697
194.1808 22.46975
194.6629 21.23327
195.1450 19.77433
195.6271 18.01650
196.1093 16.22937
196.5914 14.75450
197.0735 13.58910
197.5556 12.75366
198.0377 12.29461
198.5198 12.20784
199.0020 12.31756
199.4841 12.64380
199.9662 13.13057
200.4483 13.72324
200.9304 14.43830
201.4125 15.15566
201.8947 15.75353
202.3768 16.19897
202.8589 16.95457
203.3410 18.06574
203.8231 19.43495
204.3052 20.84427
204.7874 22.26414
205.2695 23.87165
205.7516 25.78949
206.2337 28.06435
206.7158 30.36227
207.1979 32.75058
207.6801 35.10162
208.1622 37.25163
208.6443 39.40215
209.1264 40.78721
209.6085 41.05960
210.0906 40.16566
210.5728 38.27293
211.0549 35.02337
211.5370 31.04808
212.0191 27.82235
212.5012 25.39998
212.9833 23.52820
213.4655 22.15921
213.9476 21.36241
214.4297 20.79600
214.9118 20.53793
215.3939 20.46429
215.8760 20.32388
216.3581 20.26831
216.8403 19.83707
217.3224 18.74678
217.8045 16.76136
218.2866 14.80324
218.7687 12.86830
219.2508 10.98512
219.7330 9.283481
220.2151 7.778164
220.6972 6.430763
221.1793 5.235733
221.6614 4.162999
222.1435 3.297899
222.6257 2.655722
223.1078 2.213924
223.5899 1.908089
224.0720 1.799461
224.5541 1.727884
225.0362 1.612407
225.5184 1.422475
226.0005 1.269706
226.4826 1.163453
226.9647 1.093311
227.4468 1.019803
227.9289 0.9183780
228.4111 0.8536540
228.8932 0.8699180
229.3753 1.035465
229.8574 1.105846
230.3395 1.009595
230.8216 0.7762040
231.3038 0.4974400
231.7859 0.1493110
232.2680 0.1493980
232.7501 0.3366160
233.2322 0.3080340
233.7143 0.3698230
234.1965 0.5686910
234.6786 0.8289970
235.1607 0.9699390
235.6428 0.9715120
236.1249 0.8973550
236.6070 0.7541480
237.0892 0.4541860
237.5713 0.2904040
238.0534 0.3464030
238.5355 0.5158530
239.0176 0.5195300
239.4997 0.2692800
239.9819 1.8817000E-02
240.4640 0.2513680
240.9461 0.3965640
241.4282 0.5677430
241.9103 0.7678680
242.3924 0.9909550
242.8746 1.223402
243.3567 1.479160
243.8388 1.722085
244.3209 1.925474
244.8030 2.050894
245.2851 2.241210
245.7673 2.517909
246.2494 2.852044
246.7315 3.182042
247.2136 3.504895
247.6957 3.830994
248.1778 4.164811
248.6600 4.501749
249.1421 4.846281
249.6242 5.212076
250.1063 5.580839
250.5884 5.925420
251.0705 6.279294
251.5527 6.553208
252.0348 6.709773
252.5169 6.735287
252.9990 6.683472
253.4811 6.503138
253.9632 6.277521
254.4454 6.142715
254.9275 6.069145
255.4096 6.139996
255.8917 6.416688
256.3738 6.956164
256.8560 7.430486
257.3381 7.810339
257.8202 8.151733
258.3023 8.547132
258.7844 9.002872
259.2665 9.492509
259.7487 10.03078
260.2308 10.63566
260.7129 11.13743
261.1950 11.49588
261.6771 11.79356
262.1592 12.14285
262.6414 12.56094
263.1235 12.98356
263.6056 13.41289
264.0877 13.86158
264.5698 14.16536
265.0519 14.28740
265.5341 14.31497
266.0162 14.34517
266.4983 14.38144
266.9804 14.40824
267.4625 14.41078
267.9446 14.39033
268.4268 14.42285
268.9089 14.52164
269.3910 14.64980
269.8731 14.79745
270.3552 14.99719
270.8373 15.06511
271.3195 14.88202
271.8016 14.49510
272.2837 14.40907
272.7658 14.68030
273.2479 15.12511
273.7300 15.61427
274.2122 16.16262
274.6943 16.65740
275.1764 17.08422
275.6585 17.43746
276.1406 17.67910
276.6227 17.79866
277.1049 17.84251
277.5870 17.85527
278.0691 17.84213
278.5512 17.73347
279.0333 17.49860
279.5154 17.16835
279.9976 16.87228
280.4797 16.63011
280.9618 16.32116
281.4439 15.81646
281.9260 15.11729
282.4081 14.45261
282.8903 13.85905
283.3724 13.30576
283.8545 12.72611
284.3366 12.12013
284.8187 11.48981
285.3008 10.81638
285.7830 10.10246
286.2651 9.464299
286.7472 8.919077
287.2293 8.437198
287.7114 7.965706
288.1935 7.503265
288.6757 7.047789
289.1578 6.612137
289.6399 6.181118
290.1220 5.698209
290.6041 5.143647
291.0862 4.623435
291.5684 4.311772
292.0505 4.173702
292.5326 3.982935
293.0147 3.584572
293.4968 3.064283
293.9789 2.656641
294.4611 2.384874
294.9432 2.180212
295.4253 1.930306
295.9074 1.641335
296.3895 1.397242
296.8716 1.061216
297.3538 1.221109
297.8359 1.275700
298.3180 1.220503
298.8001 0.7017850
299.2822 0.7863040
299.7643 0.6314630
300.2465 0.4688760
300.7286 0.6443790
301.2107 0.2038350
301.6928 0.3835360
302.1749 0.3258010
302.6570 0.3847660
303.1392 0.2037670
303.6213 9.9048004E-02
304.1034 0.2336320
304.5855 0.2318850
305.0676 2.2219000E-02
305.5497 4.5061000E-02
306.0319 0.1612150
306.5140 0.3754990
306.9961 0.5193870
307.4782 0.6044030
307.9603 0.6291350
308.4424 0.5607180
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309.4067 0.5702190
309.8888 0.7163300
310.3709 0.8617870
310.8530 0.9548230
311.3351 1.034479
311.8173 1.143399
312.2994 1.314692
312.7815 1.462381
313.2636 1.501526
313.7457 1.484868
314.2278 1.506477
314.7100 1.652641
315.1921 1.831000
315.6742 1.996110
316.1563 2.129058
316.6384 2.242590
317.1205 2.281723
317.6027 2.340104
318.0848 2.532934
318.5669 3.105086
319.0490 3.632112
319.5311 3.911227
320.0132 3.923717
320.4954 3.949360
320.9775 4.081259
321.4596 4.252353
321.9417 4.404049
322.4238 4.481975
322.9059 4.583451
323.3881 4.776614
323.8702 5.044430
324.3523 5.203296
324.8344 5.103119
325.3165 4.967674
325.7986 4.928480
326.2808 5.216642
326.7629 5.341509
327.2450 5.154111
327.7271 4.749732
328.2092 4.505012
328.6913 4.583224
329.1735 4.680278
329.6556 4.670626
330.1377 4.455410
330.6198 4.323778
331.1019 4.335142
331.5840 4.413384
332.0662 4.418526
332.5483 4.286986
333.0304 4.183610
333.5125 4.174409
333.9946 4.287065
334.4767 4.341599
334.9589 4.307520
335.4410 4.244485
335.9231 4.234532
336.4052 4.307682
336.8873 4.353158
337.3694 4.329954
337.8516 4.244493
338.3336 4.205339
338.8158 4.212754
339.2979 4.266560
339.7800 4.410732
340.2621 4.673930
340.7442 4.791293
341.2263 4.680789
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344.1190 3.748009
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349.4223 2.376585
349.9044 2.255498
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350.8687 1.824277
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357.6183 0.4862970
358.1004 0.2975300
358.5826 0.1262230
359.0647 2.2949999E-02
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368.7070 2.3185000E-02
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372.0818 1.9090000E-03
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419.8114 1.393655
420.2935 1.534258
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421.7398 1.479402
422.2220 1.332007
422.7041 1.455626
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423.6683 1.052672
424.1504 1.191553
424.6325 1.102436
425.1147 0.9422930
425.5968 0.6965780
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427.0431 0.8682170
427.5252 1.066953
428.0074 1.314158
428.4895 1.478307
428.9716 1.537733
429.4537 1.530016
429.9358 1.500297
430.4179 1.409858
430.9001 1.387953
431.3822 1.555061
431.8643 1.929441
432.3464 2.217596
432.8285 2.395517
433.3106 2.549946
433.7928 2.797792
434.2749 3.128523
434.7570 3.456286
435.2391 3.767538
435.7212 4.049440
436.2033 4.233960
436.6855 4.334107
437.1676 4.497373
437.6497 4.905771
438.1318 5.421912
438.6139 5.817289
439.0960 6.024858
439.5782 6.223444
440.0603 6.578983
440.5424 7.030278
441.0245 7.456743
441.5066 7.796356
441.9887 8.109586
442.4709 8.459438
442.9530 8.841745
443.4351 9.124396
443.9172 9.160472
444.3993 9.132527
444.8814 9.173009
445.3636 9.368965
445.8457 9.546949
446.3278 9.659320
446.8099 9.737432
447.2920 9.848618
447.7741 9.988469
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