#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:52:00 +0300 (Thu, 07 Jun 2018) $
#$Revision: 973 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000433.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_1000433
loop_
_publ_author_name
'Jacobsen, S. D.'
'Smyth, J. R.'
'Swope, R. J.'
'Downs, R. T.'
_publ_section_title
;
 Rigid-body character of the SO4 groups in celestine, anglesite and barite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1053
_journal_page_last               1060
_journal_volume                  36
_journal_year                    1998
_chemical_compound_source        R040007
_chemical_formula_sum            'O4 S Sr'
_chemical_name_mineral           Celestine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8671
_cell_length_b                   8.3545
_cell_length_c                   5.3458
_cell_volume                     306.695
_exptl_crystal_density_diffrn    3.978
_cod_original_formula_sum        'Sr S O4'
_cod_database_code               9004483
_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            R040007.rod
_rod_data_source.block           3500000
_rod_database.code               1000433
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 9004483 COD http://www.crystallography.net/cod/9004483.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
114.6194 0.0000000E+00
115.1015 0.1706310
115.5836 1.8813999E-02
116.0657 3.4423999E-02
116.5478 0.2325210
117.0300 0.7365570
117.5121 1.342010
117.9942 1.677620
118.4763 2.117599
118.9584 3.145378
119.4405 5.077438
119.9227 7.558350
120.4048 10.36039
120.8869 13.46658
121.3690 16.89558
121.8511 21.18703
122.3332 25.84988
122.8154 29.84295
123.2975 32.14127
123.7796 33.71283
124.2617 35.42467
124.7438 37.16905
125.2259 39.58282
125.7081 44.23990
126.1902 50.42950
126.6723 54.80508
127.1544 54.77615
127.6365 52.54568
128.1186 51.26175
128.6008 52.13570
129.0829 53.91530
129.5650 54.52930
130.0471 54.06161
130.5292 52.89677
131.0113 51.11613
131.4935 48.77728
131.9756 46.06002
132.4577 42.91767
132.9398 39.47733
133.4219 36.24706
133.9040 33.24010
134.3862 30.17052
134.8683 26.48233
135.3504 22.17579
135.8325 18.58489
136.3146 16.19565
136.7967 14.93266
137.2789 14.21398
137.7610 14.29408
138.2431 14.30619
138.7252 12.80645
139.2073 9.424141
139.6894 6.323547
140.1716 4.382339
140.6537 3.774734
141.1358 2.837051
141.6179 1.362366
142.1000 0.2600630
142.5821 1.281532
143.0643 1.622574
143.5464 1.574097
144.0285 1.215141
144.5106 0.4125290
144.9927 0.3557660
145.4748 1.135376
145.9570 1.872566
146.4391 2.367493
146.9212 2.487701
147.4033 2.535126
147.8854 2.650467
148.3675 2.934914
148.8497 3.121986
149.3318 3.097267
149.8139 2.932648
150.2960 2.999901
150.7781 3.489662
151.2602 4.069763
151.7424 4.558197
152.2245 4.567337
152.7066 4.921150
153.1887 6.027702
153.6708 7.769928
154.1529 8.799866
154.6351 8.258904
155.1172 7.437355
155.5993 7.199692
156.0814 8.132019
156.5635 9.145378
157.0456 10.26909
157.5278 11.48571
158.0099 12.01284
158.4920 11.14194
158.9741 9.770203
159.4562 8.692368
159.9383 8.078049
160.4205 7.798134
160.9026 7.855507
161.3847 8.257431
161.8668 8.827866
162.3489 9.495232
162.8310 10.30091
163.3132 11.29301
163.7953 12.12807
164.2774 13.43572
164.7595 15.86475
165.2416 19.74442
165.7237 23.27094
166.2059 24.95488
166.6880 25.44944
167.1701 26.12324
167.6522 27.64205
168.1343 29.37260
168.6164 31.25485
169.0985 33.21004
169.5807 34.88875
170.0628 36.52856
170.5449 37.68549
171.0270 37.98245
171.5091 36.73167
171.9912 34.83740
172.4734 32.99753
172.9555 31.54926
173.4376 30.14149
173.9197 28.31662
174.4018 26.29862
174.8839 24.67455
175.3661 23.87594
175.8482 23.68269
176.3303 23.83315
176.8124 24.35866
177.2945 25.00077
177.7766 25.49935
178.2588 25.91072
178.7409 26.38951
179.2230 27.08705
179.7051 27.90473
180.1872 28.67345
180.6693 29.45844
181.1515 30.13952
181.6336 30.47113
182.1157 30.48573
182.5978 30.43939
183.0799 30.50600
183.5620 30.65263
184.0442 30.79718
184.5263 30.95140
185.0084 31.06954
185.4905 30.80057
185.9726 30.18290
186.4547 30.09554
186.9369 31.58555
187.4190 34.29740
187.9011 36.66879
188.3832 38.30643
188.8653 39.52606
189.3474 41.04254
189.8296 42.88000
190.3117 44.73897
190.7938 46.13497
191.2759 47.18916
191.7580 48.99777
192.2401 52.31374
192.7223 56.29615
193.2044 58.17409
193.6865 57.73866
194.1686 56.95052
194.6507 58.08519
195.1328 61.00769
195.6150 62.59641
196.0971 61.74832
196.5792 59.09018
197.0613 56.96769
197.5434 55.40306
198.0255 54.29039
198.5077 53.97377
198.9898 54.52070
199.4719 54.05410
199.9540 51.96937
200.4361 48.49175
200.9182 44.77508
201.4004 40.79053
201.8825 36.78828
202.3646 32.89158
202.8467 29.06549
203.3288 25.76844
203.8109 23.20519
204.2931 21.31105
204.7752 19.57310
205.2573 18.04652
205.7394 16.54577
206.2215 14.79221
206.7036 12.70049
207.1858 10.87524
207.6679 9.547359
208.1500 8.677475
208.6321 7.578136
209.1142 6.053391
209.5963 4.665051
210.0785 4.171936
210.5606 4.892616
211.0427 5.319286
211.5248 5.017723
212.0069 4.008102
212.4890 3.128323
212.9712 2.363571
213.4533 1.743828
213.9354 1.368816
214.4175 1.362148
214.8996 1.199394
215.3817 0.6615260
215.8639 0.2539440
216.3460 0.8340230
216.8281 1.096989
217.3102 0.9932210
217.7923 0.2858810
218.2744 1.518208
218.7565 2.625881
219.2387 2.346466
219.7208 0.6334500
220.2029 0.2511750
220.6850 7.0952997E-02
221.1671 0.7747500
221.6492 0.8930630
222.1314 6.7401998E-02
222.6135 0.5100780
223.0956 0.4487760
223.5777 0.2895890
224.0598 0.5993190
224.5419 0.1817670
225.0241 0.3307040
225.5062 0.1543270
225.9883 1.279064
226.4704 2.185898
226.9525 2.006771
227.4346 0.6764070
227.9168 0.2932240
228.3989 0.8585820
228.8810 1.107414
229.3631 1.109581
229.8452 0.8219530
230.3273 0.3503880
230.8095 0.4606670
231.2916 1.647995
231.7737 2.039654
232.2558 1.203106
232.7379 2.0550000E-02
233.2200 0.6187970
233.7022 0.5340540
234.1843 0.2442280
234.6664 0.2984160
235.1485 1.100574
235.6306 1.336147
236.1127 0.6057430
236.5949 0.2816580
237.0770 0.5183940
237.5591 0.3155820
238.0412 0.9791720
238.5233 1.173115
239.0054 0.8958020
239.4876 0.8369670
239.9697 1.083237
240.4518 1.453651
240.9339 1.830048
241.4160 2.369125
241.8981 2.605396
242.3803 2.310295
242.8624 1.504036
243.3445 1.040165
243.8266 0.9977000
244.3087 1.204159
244.7908 1.548397
245.2730 2.143105
245.7551 2.653088
246.2372 3.057686
246.7193 3.355385
247.2014 3.418663
247.6835 2.996548
248.1657 2.610733
248.6478 2.746452
249.1299 3.875004
249.6120 4.471851
250.0941 4.125977
250.5762 2.998047
251.0584 2.408913
251.5405 2.604923
252.0226 3.027008
252.5047 3.262981
252.9868 3.170578
253.4689 3.222569
253.9511 3.596207
254.4332 4.183495
254.9153 4.280323
255.3974 3.540264
255.8795 2.841450
256.3616 2.767971
256.8438 3.547115
257.3259 4.408630
257.8080 5.565800
258.2901 6.743000
258.7722 6.712467
259.2543 4.700504
259.7365 2.778492
260.2186 2.161686
260.7007 3.353348
261.1828 4.386505
261.6649 5.260185
262.1470 5.872723
262.6292 5.798840
263.1113 4.607147
263.5934 3.604542
264.0755 3.597675
264.5576 5.019981
265.0397 5.854420
265.5219 5.906384
266.0040 5.446968
266.4861 5.072655
266.9682 4.797119
267.4503 4.601551
267.9324 4.469662
268.4146 4.421535
268.8967 4.375599
269.3788 4.242081
269.8609 4.204044
270.3430 4.808952
270.8251 6.400475
271.3073 7.449730
271.7894 7.008492
272.2715 4.851700
272.7536 3.773621
273.2357 4.097500
273.7178 4.998486
274.2000 5.267616
274.6821 4.782307
275.1642 4.334843
275.6463 4.323936
276.1284 4.765881
276.6105 4.718136
277.0927 4.004021
277.5748 3.143005
278.0569 2.771202
278.5390 2.992588
279.0211 3.451294
279.5032 4.132992
279.9854 5.002323
280.4675 5.446583
280.9496 5.407887
281.4317 5.225658
281.9138 5.173691
282.3959 5.236225
282.8781 5.011806
283.3602 4.253231
283.8423 3.237663
284.3244 3.031872
284.8065 3.713261
285.2886 4.692780
285.7708 5.615879
286.2529 6.454182
286.7350 6.600353
287.2171 5.632309
287.6992 4.096455
288.1813 3.562408
288.6635 4.085632
289.1456 5.013222
289.6277 6.149624
290.1098 7.367714
290.5919 7.756653
291.0740 6.994202
291.5562 5.672226
292.0383 4.792099
292.5204 4.351162
293.0025 4.159538
293.4846 4.260571
293.9667 4.497978
294.4489 4.293262
294.9310 3.498314
295.4131 2.641609
295.8952 2.468750
296.3773 2.870403
296.8594 3.228706
297.3416 3.355835
297.8237 3.256584
298.3058 2.767944
298.7879 1.767662
299.2700 0.9166220
299.7521 1.236210
300.2343 2.410446
300.7164 3.417488
301.1985 3.679089
301.6806 3.590931
302.1627 3.641968
302.6448 3.835129
303.1270 3.824116
303.6091 2.936806
304.0912 1.681252
304.5733 1.011997
305.0554 1.849030
305.5375 3.183422
306.0197 3.927311
306.5018 4.103035
306.9839 4.101620
307.4660 4.366917
307.9481 4.586620
308.4302 4.276543
308.9124 2.643837
309.3945 1.072964
309.8766 0.9558260
310.3587 2.060478
310.8408 3.000046
311.3229 2.808384
311.8051 2.191360
312.2872 1.890228
312.7693 2.276279
313.2514 2.669357
313.7335 2.662334
314.2156 2.356682
314.6978 2.049496
315.1799 1.645626
315.6620 1.443233
316.1441 1.731441
316.6262 2.831074
317.1083 3.738220
317.5905 3.941566
318.0726 3.656864
318.5547 3.276463
319.0368 2.736622
319.5189 2.339184
320.0010 2.270443
320.4832 2.596222
320.9653 2.944546
321.4474 3.397366
321.9295 3.765701
322.4116 3.829315
322.8937 3.321175
323.3759 2.722111
323.8580 1.964176
324.3401 1.005329
324.8222 0.6616820
325.3043 1.931141
325.7864 3.402618
326.2686 4.011894
326.7507 2.610130
327.2328 1.458900
327.7149 0.8978460
328.1970 0.9160040
328.6791 1.018147
329.1613 1.207249
329.6434 1.465420
330.1255 1.791912
330.6076 2.388229
331.0897 2.758644
331.5718 2.890919
332.0540 2.789257
332.5361 2.432892
333.0182 1.412411
333.5003 0.6786000
333.9824 0.6939010
334.4645 1.818108
334.9467 2.633755
335.4288 3.219963
335.9109 3.435616
336.3930 2.854958
336.8751 0.8754040
337.3572 0.4723700
337.8394 0.3301390
338.3215 1.397209
338.8036 2.257469
339.2857 1.979252
339.7678 1.305794
340.2499 1.097816
340.7320 1.475731
341.2141 1.601696
341.6963 1.204758
342.1784 0.4167710
342.6605 0.1933940
343.1426 0.6323700
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344.1068 0.7728650
344.5890 0.4064670
345.0711 0.1278460
345.5532 0.9011040
346.0353 1.699688
346.5174 2.025642
346.9995 1.886024
347.4817 1.612186
347.9638 1.275043
348.4459 0.9482880
348.9280 1.003372
349.4101 1.556129
349.8922 2.112946
350.3744 1.896610
350.8565 1.090042
351.3386 0.3993000
351.8207 0.2901950
352.3028 0.4681780
352.7849 0.3225940
353.2671 0.1639140
353.7492 0.3986630
354.2313 0.5847130
354.7134 2.112164
355.1955 2.967979
355.6776 2.088486
356.1598 0.9856450
356.6419 1.491890
357.1240 3.245209
357.6061 4.336304
358.0882 2.858166
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359.0525 1.106419
359.5346 1.437313
360.0167 1.227264
360.4988 0.5100670
360.9809 0.4468990
361.4630 1.047283
361.9452 0.5420340
362.4273 2.5257001E-02
362.9094 7.3119998E-02
363.3915 1.110832
363.8736 1.856079
364.3557 1.583317
364.8379 0.9038160
365.3200 0.5323830
365.8021 1.179386
366.2842 1.612389
366.7663 1.175934
367.2484 0.1616330
367.7306 0.7369080
368.2127 0.6922150
368.6948 2.303745
369.1769 2.900372
369.6590 0.9561200
370.1411 0.1621280
370.6233 0.2332270
371.1054 1.652134
371.5875 2.203205
372.0696 1.229275
372.5517 0.1790620
373.0338 0.3109700
373.5160 6.0665000E-02
373.9981 9.8240003E-02
374.4802 0.4197310
374.9623 1.094849
375.4444 1.217793
375.9265 0.5531500
376.4087 5.5699999E-04
376.8908 0.1157840
377.3729 0.1858370
377.8550 0.2081180
378.3371 0.1473270
378.8192 0.5189020
379.3014 0.4928280
379.7835 4.7915999E-02
380.2656 0.3338170
380.7477 0.6026460
381.2298 0.7160720
381.7119 0.3910330
382.1941 0.3780480
382.6762 0.9029460
383.1583 0.4251590
383.6404 0.7415050
384.1225 1.259724
384.6046 0.9258840
385.0868 0.2096520
385.5689 0.5017170
386.0510 1.150558
386.5331 1.515293
387.0152 1.165291
387.4973 0.6075400
387.9795 0.7586140
388.4616 1.623993
388.9437 2.276356
389.4258 1.677681
389.9079 0.4947780
390.3900 0.3107870
390.8722 0.3185200
391.3543 1.1631000E-02
391.8364 0.3336520
392.3185 0.7327730
392.8006 1.230515
393.2827 2.241386
393.7649 3.108536
394.2470 3.279022
394.7291 2.408512
395.2112 1.496067
395.6933 0.7822760
396.1754 0.4071460
396.6576 0.4679070
397.1397 1.500565
397.6218 2.498772
398.1039 3.143913
398.5860 3.401283
399.0681 3.539116
399.5503 3.466377
400.0324 3.347992
400.5145 3.293152
400.9966 3.615120
401.4787 3.567184
401.9608 2.771919
402.4430 1.571655
402.9251 1.316902
403.4072 2.603844
403.8893 3.869583
404.3714 4.327454
404.8535 3.684914
405.3357 3.549286
405.8178 4.201012
406.2999 4.987488
406.7820 4.767006
407.2641 3.285721
407.7462 2.274933
408.2284 2.350342
408.7105 3.315338
409.1926 4.263306
409.6747 5.203072
410.1568 6.060455
410.6389 6.713066
411.1211 7.178337
411.6032 7.796677
412.0853 8.831131
412.5674 9.736099
413.0495 9.393593
413.5316 8.084084
414.0138 7.239738
414.4959 8.111320
414.9780 9.768387
415.4601 10.76332
415.9422 10.99703
416.4243 11.05952
416.9065 11.21391
417.3886 11.52187
417.8707 12.03675
418.3528 13.17599
418.8349 14.18272
419.3170 14.23505
419.7992 13.59476
420.2813 13.47188
420.7634 15.01944
421.2455 16.86147
421.7276 18.03859
422.2097 18.11090
422.6919 18.24326
423.1740 18.55592
423.6561 19.14328
424.1382 20.16193
424.6203 21.72472
425.1024 23.59876
425.5846 25.95576
426.0667 28.91007
426.5488 31.22753
427.0309 32.36221
427.5130 33.36639
427.9951 34.89566
428.4773 36.80059
428.9594 39.62415
429.4415 43.58806
429.9236 48.38619
430.4057 53.27409
430.8878 58.06343
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