#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:20:45 +0300 (Thu, 24 May 2018) $
#$Revision: 659 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310004.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310004
loop_
_publ_author_name
'Clark, J. R.'
_publ_section_title
;
 Studies of borate minerals IV. The structure of inyoite, CaB3O3(OH)5*4H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              162
_journal_page_last               170
_journal_paper_doi               10.1107/S0365110X59000457
_journal_volume                  12
_journal_year                    1959
_chemical_compound_source        R050157
_chemical_formula_sum            'B3 Ca H13 O12'
_chemical_name_mineral           Inyoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114
_cell_angle_gamma                90
_cell_length_a                   10.63
_cell_length_b                   12.06
_cell_length_c                   8.405
_cell_volume                     984.348
_exptl_crystal_density_diffrn    1.873
_cod_original_formula_sum        'Ca B3 (O12 H13)'
_cod_database_code               9007447
_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            R050157.rod
_rod_data_source.block           3500000
_rod_database.code               2310004
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 9007447 COD http://www.crystallography.net/cod/9007447.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
140.5114 0.0000000E+00
140.9935 4.860657
141.4756 9.696655
141.9577 12.76782
142.4399 13.65051
142.9220 13.07574
143.4041 9.342102
143.8862 5.179260
144.3683 2.069946
144.8504 0.3674320
145.3326 1.101929
145.8147 3.9795000E-02
146.2968 2.796814
146.7789 7.153809
147.2610 13.11292
147.7431 20.50055
148.2253 29.40076
148.7074 41.02887
149.1895 52.43958
149.6716 63.62994
150.1537 74.97186
150.6358 83.15942
151.1180 87.04315
151.6001 88.27710
152.0822 88.51910
152.5643 86.15271
153.0464 84.37073
153.5285 83.69177
154.0107 84.10388
154.4928 85.63281
154.9749 88.16986
155.4570 91.81946
155.9391 96.70062
156.4212 105.0916
156.9034 112.7902
157.3855 118.3994
157.8676 121.3520
158.3497 123.4614
158.8318 126.0436
159.3139 127.9341
159.7961 127.1665
160.2782 122.4399
160.7603 115.6104
161.2424 107.2310
161.7245 96.53906
162.2066 86.32202
162.6888 77.52393
163.1709 69.85596
163.6530 62.66553
164.1351 54.47565
164.6172 47.39069
165.0993 42.79095
165.5815 41.29193
166.0636 41.62854
166.5457 43.36462
167.0278 46.42676
167.5099 50.62726
167.9920 57.16357
168.4742 64.17688
168.9563 69.92206
169.4384 73.22632
169.9205 76.17041
170.4026 80.50970
170.8847 85.88336
171.3669 90.66980
171.8490 93.97345
172.3311 96.14642
172.8132 97.54968
173.2953 97.87750
173.7774 97.93109
174.2596 98.38403
174.7417 99.21643
175.2238 100.2628
175.7059 101.7019
176.1880 103.2350
176.6701 104.3082
177.1523 103.8948
177.6344 103.5400
178.1165 105.6990
178.5986 110.2845
179.0807 114.8226
179.5628 116.3106
180.0450 116.1910
180.5271 117.8934
181.0092 123.4405
181.4913 131.1457
181.9734 138.3077
182.4555 145.1575
182.9377 151.9183
183.4198 158.5427
183.9019 165.1738
184.3840 172.9150
184.8661 182.1582
185.3482 192.2387
185.8304 202.5779
186.3125 213.4332
186.7946 223.7468
187.2767 233.3179
187.7588 242.4110
188.2409 249.6034
188.7231 253.1636
189.2052 254.2063
189.6873 256.7086
190.1694 260.8473
190.6515 265.4518
191.1336 270.0286
191.6158 274.4473
192.0979 276.4180
192.5800 274.4955
193.0621 269.2569
193.5442 264.6017
194.0263 260.8932
194.5085 256.5414
194.9906 249.0569
195.4727 238.4630
195.9548 227.1473
196.4369 216.1443
196.9190 205.4072
197.4012 193.8939
197.8833 181.1369
198.3654 168.8076
198.8475 160.1954
199.3296 155.5471
199.8117 151.1349
200.2939 144.7451
200.7760 136.3409
201.2581 130.3135
201.7402 127.1950
202.2223 125.7379
202.7044 123.6882
203.1866 120.8578
203.6687 118.6076
204.1508 118.1122
204.6329 119.6991
205.1150 119.3301
205.5971 116.6418
206.0793 112.3990
206.5614 107.8457
207.0435 102.9161
207.5256 98.12778
208.0077 94.02994
208.4898 90.94113
208.9720 86.38599
209.4541 79.94092
209.9362 72.37683
210.4183 65.13098
210.9004 58.14157
211.3825 51.78174
211.8647 46.32693
212.3468 42.02118
212.8289 37.37280
213.3110 32.00735
213.7931 26.51822
214.2752 22.44467
214.7574 20.14264
215.2395 18.30215
215.7216 16.31775
216.2037 14.11951
216.6858 12.13095
217.1679 10.36182
217.6500 8.798187
218.1322 7.458679
218.6143 6.396149
219.0964 5.421692
219.5785 4.460846
220.0606 3.439636
220.5427 2.638275
221.0249 2.166504
221.5070 1.866669
221.9891 1.409027
222.4712 0.8153690
222.9533 1.1600000E-03
223.4354 1.182037
223.9176 3.175415
224.3997 4.329559
224.8818 4.486938
225.3639 3.891296
225.8460 2.971619
226.3281 1.279297
226.8103 3.8451999E-02
227.2924 0.1045840
227.7745 1.375488
228.2566 2.546143
228.7387 3.428680
229.2208 3.992645
229.7030 4.083435
230.1851 3.402222
230.6672 2.725494
231.1493 2.419769
231.6314 2.747772
232.1135 2.666412
232.5957 1.828125
233.0778 0.7266240
233.5599 0.5447690
234.0420 1.905273
234.5241 3.185822
235.0062 3.778656
235.4884 3.601013
235.9705 2.925262
236.4526 1.405640
236.9347 0.4561460
237.4168 1.603394
237.8989 1.684387
238.3811 1.594025
238.8632 1.641266
239.3453 1.849304
239.8274 2.125519
240.3095 2.554443
240.7916 3.009308
241.2738 3.171814
241.7559 2.577576
242.2380 2.448181
242.7201 3.452576
243.2022 6.282837
243.6843 7.879120
244.1665 7.644775
244.6486 6.534302
245.1307 6.219574
245.6128 7.081726
246.0949 8.129059
246.5770 9.012482
247.0592 9.594116
247.5413 10.60831
248.0234 12.33234
248.5055 14.22714
248.9876 15.42935
249.4697 15.68817
249.9519 15.74533
250.4340 15.64621
250.9161 15.20847
251.3982 15.69464
251.8803 17.56207
252.3624 19.98502
252.8446 21.76663
253.3267 22.63474
253.8088 23.44791
254.2909 24.50043
254.7730 25.88089
255.2551 26.82031
255.7373 27.07675
256.2194 27.13904
256.7015 27.66403
257.1836 29.02377
257.6657 29.98813
258.1478 30.02170
258.6299 29.00900
259.1121 28.92569
259.5942 30.12985
260.0763 31.83548
260.5584 33.32843
261.0405 34.69302
261.5226 35.56015
262.0048 35.70978
262.4869 35.15894
262.9690 34.79630
263.4511 34.51663
263.9332 34.59860
264.4153 35.49182
264.8975 37.68542
265.3796 39.26398
265.8617 39.81964
266.3438 39.43063
266.8259 38.79272
267.3080 37.64987
267.7902 36.74835
268.2723 36.96527
268.7544 38.78918
269.2365 39.83896
269.7186 39.48834
270.2007 38.05774
270.6829 37.36862
271.1650 37.59753
271.6471 38.13242
272.1292 38.47034
272.6113 38.52481
273.0934 38.88464
273.5756 39.82669
274.0577 41.01627
274.5398 41.21786
275.0219 40.19705
275.5040 38.87030
275.9861 37.65564
276.4683 36.49207
276.9504 35.96527
277.4325 36.21368
277.9146 37.03625
278.3967 38.12912
278.8788 39.62134
279.3610 40.76572
279.8431 41.22235
280.3252 40.99484
280.8073 39.61221
281.2894 36.62549
281.7715 33.04968
282.2537 31.02417
282.7358 30.72238
283.2179 31.04019
283.7000 32.01981
284.1821 33.61621
284.6642 33.28931
285.1464 30.50531
285.6285 26.63031
286.1106 23.80945
286.5927 22.05435
287.0748 20.68124
287.5569 19.38727
288.0391 18.26083
288.5212 17.79959
289.0033 18.12445
289.4854 18.40735
289.9675 17.42505
290.4496 15.35352
290.9318 13.73486
291.4139 13.45300
291.8960 13.87207
292.3781 13.02679
292.8602 10.87103
293.3423 8.496765
293.8245 6.935120
294.3066 6.138672
294.7887 5.684753
295.2708 5.564453
295.7529 5.474121
296.2350 4.798645
296.7172 3.544739
297.1993 2.176819
297.6814 0.9098510
298.1635 0.1846920
298.6456 0.8752440
299.1277 0.9793700
299.6099 0.8515630
300.0920 1.018860
300.5741 1.385376
301.0562 1.625244
301.5383 1.387207
302.0204 0.9566650
302.5026 0.8763430
302.9847 1.302734
303.4668 1.918518
303.9489 2.620789
304.4310 3.300476
304.9131 3.537598
305.3953 2.651184
305.8774 1.330017
306.3595 0.5969850
306.8416 0.7485960
307.3237 0.9348140
307.8058 0.1871950
308.2880 1.092224
308.7701 2.003601
309.2522 1.755432
309.7343 1.161316
310.2164 0.9854130
310.6985 1.325317
311.1807 1.784180
311.6628 1.835327
312.1449 1.896484
312.6270 2.574280
313.1091 5.128784
313.5912 7.620972
314.0734 8.688171
314.5555 8.288330
315.0376 7.747131
315.5197 7.248718
316.0018 7.154968
316.4839 7.838013
316.9661 10.27954
317.4482 12.71039
317.9303 14.23212
318.4124 14.97357
318.8945 15.87946
319.3766 17.15887
319.8588 18.80109
320.3409 20.82373
320.8230 24.03455
321.3051 26.58459
321.7872 27.44562
322.2693 27.17163
322.7515 27.45959
323.2336 29.49951
323.7157 31.60669
324.1978 32.89471
324.6799 32.61438
325.1620 32.75995
325.6442 33.83533
326.1263 35.47485
326.6084 37.02881
327.0905 38.86926
327.5726 40.22113
328.0547 40.64819
328.5369 39.62482
329.0190 39.36658
329.5011 40.89795
329.9832 42.77637
330.4653 43.32196
330.9474 40.70020
331.4296 39.04230
331.9117 39.45612
332.3938 42.07227
332.8759 44.07825
333.3580 45.45264
333.8401 46.27814
334.3223 46.48492
334.8044 45.43250
335.2865 45.07318
335.7686 45.77441
336.2507 47.38086
336.7328 48.97906
337.2150 50.46832
337.6971 52.12994
338.1792 54.24872
338.6613 56.98328
339.1434 59.28857
339.6255 60.74799
340.1077 62.01685
340.5898 64.99921
341.0719 70.12421
341.5540 74.91925
342.0361 77.65613
342.5182 78.21259
343.0003 80.83691
343.4825 86.04315
343.9646 92.08966
344.4467 96.01794
344.9288 97.75995
345.4109 100.5627
345.8930 106.0771
346.3752 113.5659
346.8573 119.7620
347.3394 124.6637
347.8215 128.7780
348.3036 132.2993
348.7857 135.3662
349.2679 138.7736
349.7500 143.0773
350.2321 147.4413
350.7142 150.2713
351.1963 151.6209
351.6784 152.1267
352.1606 151.8848
352.6427 151.1572
353.1248 150.5836
353.6069 150.4654
354.0890 149.9669
354.5711 148.4301
355.0533 145.8386
355.5354 142.0753
356.0175 135.8727
356.4996 129.1179
356.9817 123.9665
357.4638 120.7538
357.9460 117.6810
358.4281 113.2349
358.9102 108.1509
359.3923 103.5742
359.8744 100.3801
360.3565 97.45581
360.8387 94.04028
361.3208 90.15808
361.8029 86.57092
362.2850 83.40582
362.7671 80.80597
363.2492 78.93201
363.7314 78.31110
364.2135 77.80774
364.6956 76.77460
365.1777 75.52332
365.6598 75.05121
366.1419 75.62274
366.6241 77.00873
367.1062 79.32019
367.5883 83.50708
368.0704 86.53296
368.5525 87.14429
369.0346 86.59912
369.5168 86.86017
369.9989 88.13501
370.4810 90.07977
370.9631 92.93066
371.4452 96.90454
371.9273 100.0141
372.4095 101.8397
372.8916 103.1071
373.3737 104.4500
373.8558 106.0229
374.3379 107.3845
374.8200 108.6288
375.3022 109.7670
375.7843 110.1389
376.2664 109.4964
376.7485 108.3060
377.2306 106.8542
377.7127 105.1501
378.1949 103.5703
378.6770 102.1066
379.1591 100.9639
379.6412 100.4496
380.1233 100.4999
380.6054 100.9736
381.0876 101.9756
381.5697 103.4423
382.0518 104.7949
382.5339 105.9290
383.0160 107.2166
383.4981 109.2662
383.9803 112.0098
384.4624 114.6721
384.9445 116.8822
385.4266 118.8133
385.9087 121.0918
386.3908 123.5853
386.8730 125.4882
387.3551 126.1656
387.8372 125.8937
388.3193 125.1542
388.8014 124.0935
389.2835 122.2344
389.7657 118.5856
390.2478 113.7266
390.7299 109.0840
391.2120 106.0073
391.6941 103.0179
392.1762 98.79529
392.6584 93.23804
393.1405 87.56378
393.6226 82.34229
394.1047 77.37329
394.5868 72.51025
395.0689 67.32275
395.5511 62.60992
396.0332 58.95087
396.5153 56.14178
396.9974 53.08087
397.4795 48.29822
397.9616 44.04236
398.4438 41.65430
398.9259 42.63464
399.4080 43.07593
399.8901 42.12073
400.3722 40.49048
400.8543 39.50836
401.3365 39.01630
401.8186 39.38007
402.3007 41.04150
402.7828 44.26257
403.2649 46.40814
403.7470 46.87402
404.2292 46.91119
404.7113 47.62341
405.1934 49.17456
405.6755 50.94281
406.1576 52.90576
406.6397 54.98212
407.1219 56.99695
407.6040 59.08728
408.0861 60.54926
408.5682 60.52838
409.0503 59.05414
409.5324 58.79034
410.0146 60.12030
410.4967 61.86932
410.9788 62.24811
411.4609 61.38794
411.9430 60.59839
412.4251 60.57629
412.9073 60.89807
413.3894 60.63861
413.8715 59.80457
414.3536 58.64124
414.8357 57.35474
415.3178 55.87097
415.8000 54.02533
416.2821 51.63135
416.7642 49.13092
417.2463 46.98334
417.7284 45.06042
418.2105 43.07733
418.6927 41.11090
419.1748 38.86292
419.6569 35.90643
420.1390 32.08215
420.6211 28.49432
421.1032 25.57275
421.5854 23.12860
422.0675 20.95026
422.5496 19.07721
423.0317 17.34595
423.5138 15.68732
423.9959 14.12134
424.4781 12.68311
424.9602 11.45624
425.4423 10.32086
425.9244 9.246582
426.4065 8.510010
426.8886 7.268372
427.3708 4.905457
427.8529 2.276611
428.3350 0.7493290
428.8171 0.8056030
429.2992 1.080261
429.7813 1.278137
430.2635 1.398010
430.7456 1.539795
431.2277 1.857849
431.7098 1.855957
432.1919 0.7981570
432.6740 1.474487
433.1562 2.628418
433.6383 2.044861
434.1204 0.6865840
434.6025 0.4518430
435.0846 1.324707
435.5667 2.638916
436.0489 4.562378
436.5310 6.681030
437.0131 7.551819
437.4952 7.098572
437.9773 6.218384
438.4594 5.728760
438.9415 5.450073
439.4236 4.956543
439.9058 3.759583
440.3879 2.723694
440.8700 3.055542
441.3521 4.344482
441.8342 5.154480
442.3163 4.594177
442.7985 3.312378
443.2806 1.541870
443.7627 0.9257810
444.2448 2.679504
444.7269 2.129211
445.2090 0.8568120
445.6912 0.7375490
446.1733 4.013794
446.6554 6.626221
447.1375 6.761475
447.6196 4.717712
448.1017 4.171631
448.5839 6.406250
449.0660 9.326904
449.5481 11.96667
450.0302 14.19208
450.5123 16.47540
450.9944 18.84192
451.4766 21.24121
451.9587 23.55060
452.4408 25.72955
452.9229 28.00305
453.4050 30.51202
453.8871 33.20905
454.3693 35.67810
454.8514 37.76044
455.3335 40.36707
455.8156 44.71747
456.2977 50.56061
456.7798 55.41504
457.2620 58.59113
457.7441 61.69244
458.2262 67.58380
458.7083 75.70050
459.1904 83.78778
459.6725 89.93616
460.1547 95.65790
460.6368 103.3793
461.1189 113.1117
461.6010 122.8091
462.0831 131.1315
462.5652 138.6074
463.0474 145.7924
463.5295 153.4543
464.0116 159.9550
464.4937 164.4521
464.9758 167.1952
465.4579 168.5101
465.9401 168.8718
466.4222 167.5446
466.9043 163.8434
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