#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:36:02 +0300 (Thu, 26 Apr 2018) $
#$Revision: 493 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000048.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_1000048
loop_
_publ_author_name
'Leufer, U.'
'Tillmanns, E.'
_publ_section_title
;
 Die kristallstruktur von brenkit, Ca2F2CO3
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              261
_journal_page_last               266
_journal_volume                  27
_journal_year                    1980
_chemical_compound_source        R060247
_chemical_formula_sum            'C Ca2 F2 O3'
_chemical_name_mineral           Brenkite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.650
_cell_length_b                   7.550
_cell_length_c                   6.548
_cell_volume                     378.196
_exptl_crystal_density_diffrn    3.129
_cod_original_formula_sum        'Ca2 C O3 F2'
_cod_database_code               9011955
_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            R060247.rod
_rod_data_source.block           3500000
_rod_database.code               1000048
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 9011955 COD http://www.crystallography.net/cod/9011955.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
141.9949 0.0000000E+00
142.4770 0.3806880
142.9591 0.8275410
143.4413 1.171135
143.9234 0.3328670
144.4055 0.1633570
144.8876 3.6433998E-02
145.3697 0.7143820
145.8518 1.142281
146.3340 0.8511160
146.8161 0.5527920
147.2982 0.3809740
147.7803 0.3745960
148.2624 0.5441820
148.7445 0.9057880
149.2267 1.467602
149.7088 2.202248
150.1909 3.147243
150.6730 4.191563
151.1551 5.335461
151.6372 6.551228
152.1194 7.716629
152.6015 8.666794
153.0836 9.234211
153.5657 10.04383
154.0478 11.23764
154.5300 12.60491
155.0121 13.96425
155.4942 15.27312
155.9763 16.51750
156.4584 17.59749
156.9405 18.46862
157.4227 19.54133
157.9048 21.07066
158.3869 22.87937
158.8690 24.57913
159.3511 26.02483
159.8332 27.38704
160.3154 28.99886
160.7975 30.88714
161.2796 32.48527
161.7617 33.22330
162.2438 33.18477
162.7259 33.41974
163.2081 34.35832
163.6902 35.52721
164.1723 36.58510
164.6544 37.50639
165.1365 38.37529
165.6186 39.34535
166.1008 40.49128
166.5829 41.37707
167.0650 41.96846
167.5471 42.26347
168.0292 42.19341
168.5113 41.75169
168.9935 41.04148
169.4756 40.17741
169.9577 38.89830
170.4398 37.98853
170.9219 37.71439
171.4040 37.65606
171.8862 37.42226
172.3683 36.87527
172.8504 36.29009
173.3325 36.17719
173.8146 36.84316
174.2967 37.40676
174.7789 37.85130
175.2610 38.11780
175.7431 38.08972
176.2252 37.93544
176.7073 37.73154
177.1894 37.68222
177.6716 38.16796
178.1537 38.33476
178.6358 38.12978
179.1179 37.49258
179.6000 36.26078
180.0822 34.29988
180.5643 31.74700
181.0464 29.05328
181.5285 26.04684
182.0106 23.13232
182.4927 20.41956
182.9749 17.92706
183.4570 15.75058
183.9391 13.99200
184.4212 12.58605
184.9033 11.29685
185.3854 10.10646
185.8676 9.057503
186.3497 8.181534
186.8318 7.478764
187.3139 6.945004
187.7960 6.719856
188.2781 6.606941
188.7603 6.344105
189.2424 5.783482
189.7245 5.278011
190.2066 5.378334
190.6887 6.276978
191.1708 7.084076
191.6530 7.520302
192.1351 7.712307
192.6172 7.707012
193.0993 7.499203
193.5814 7.186447
194.0635 6.982361
194.5457 6.992989
195.0278 6.895546
195.5099 6.514400
195.9920 6.058125
196.4741 5.773453
196.9562 5.781925
197.4384 5.925659
197.9205 5.732563
198.4026 4.902645
198.8847 4.119038
199.3668 3.439442
199.8489 2.864037
200.3311 2.420349
200.8132 2.135822
201.2953 1.914963
201.7774 1.559788
202.2595 0.9131010
202.7417 0.3501320
203.2238 0.1765140
203.7059 0.6121520
204.1880 0.8382910
204.6701 0.7647710
205.1522 0.4657290
205.6344 0.3345530
206.1165 0.5214160
206.5986 0.7279320
207.0807 0.9705920
207.5628 1.168209
208.0449 1.152374
208.5271 0.8102150
209.0092 0.2242160
209.4913 0.2601360
209.9734 0.6069830
210.4555 0.9176560
210.9376 1.155228
211.4198 1.371227
211.9019 1.716953
212.3840 2.278679
212.8661 3.016365
213.3482 3.784317
213.8303 4.550350
214.3125 5.384113
214.7946 6.350174
215.2767 7.429939
215.7588 8.491673
216.2409 9.442955
216.7230 10.37562
217.2052 11.47316
217.6873 12.80329
218.1694 14.14602
218.6515 15.30053
219.1336 16.27963
219.6157 17.30894
220.0979 18.50705
220.5800 19.78740
221.0621 21.08061
221.5442 22.40020
222.0263 23.64767
222.5084 24.68797
222.9906 25.50427
223.4727 26.33846
223.9548 27.15967
224.4369 28.09601
224.9190 29.31736
225.4011 30.87629
225.8833 32.47161
226.3654 33.74076
226.8475 34.61422
227.3296 35.47110
227.8117 36.29878
228.2939 37.19070
228.7760 38.24981
229.2581 39.49106
229.7402 40.75540
230.2223 41.80267
230.7044 42.53350
231.1866 43.37299
231.6687 44.60842
232.1508 45.78872
232.6329 46.67542
233.1150 47.21007
233.5971 47.42603
234.0793 47.33624
234.5614 46.82907
235.0435 46.27524
235.5256 45.60521
236.0077 44.95551
236.4898 44.46994
236.9720 44.14614
237.4541 43.81599
237.9362 43.26136
238.4183 42.47630
238.9004 41.44954
239.3825 40.03305
239.8647 38.53968
240.3468 37.23104
240.8289 36.10690
241.3110 34.94367
241.7931 33.42159
242.2752 31.36769
242.7574 29.46298
243.2395 27.78894
243.7216 26.18188
244.2037 24.48991
244.6858 22.72377
245.1679 21.06003
245.6501 19.72936
246.1322 18.88066
246.6143 17.74812
247.0964 16.16267
247.5785 14.44948
248.0606 12.70105
248.5428 10.98512
249.0249 9.478853
249.5070 8.374516
249.9891 7.734962
250.4712 7.189011
250.9533 6.919037
251.4355 6.596287
251.9176 5.939047
252.3997 4.962093
252.8818 3.935354
253.3639 3.054857
253.8461 2.340654
254.3282 1.807835
254.8103 1.524822
255.2924 1.361822
255.7745 1.336153
256.2566 1.412949
256.7387 1.320539
257.2209 0.7581880
257.7030 0.1580330
258.1851 0.6698890
258.6672 0.4632490
259.1493 0.1064450
259.6314 1.0670000E-02
260.1136 9.1658004E-02
260.5957 0.1828780
261.0778 0.1116810
261.5599 3.8787998E-02
262.0420 5.8697000E-02
262.5241 0.1579070
263.0063 0.3274170
263.4884 0.2148130
263.9705 0.1271740
264.4526 0.3902210
264.9348 0.4132900
265.4169 0.2739280
265.8990 0.1347450
266.3811 2.2108000E-02
266.8632 6.2120002E-02
267.3453 0.1312080
267.8275 0.5168250
268.3096 0.8561610
268.7917 1.046717
269.2738 1.164160
269.7559 1.301132
270.2380 1.456915
270.7202 1.656693
271.2023 1.916931
271.6844 2.235186
272.1665 2.594501
272.6486 2.972660
273.1307 3.419998
273.6129 4.007326
274.0950 4.735415
274.5771 5.431982
275.0592 5.970013
275.5413 6.376265
276.0234 6.808109
276.5056 7.287527
276.9877 7.808277
277.4698 8.420120
277.9519 9.087301
278.4340 9.634426
278.9161 9.851330
279.3983 9.839500
279.8804 10.06345
280.3625 10.69764
280.8446 11.33699
281.3267 11.69202
281.8088 11.86012
282.2910 12.07574
282.7731 12.54724
283.2552 13.15896
283.7373 13.49302
284.2194 13.39439
284.7015 13.31618
285.1837 13.52561
285.6658 13.87812
286.1479 14.16439
286.6300 14.28026
287.1121 14.25824
287.5942 14.17493
288.0764 13.94813
288.5585 13.88450
289.0406 14.23592
289.5227 14.73508
290.0048 15.11190
290.4869 15.27292
290.9691 15.28196
291.4512 15.20046
291.9333 14.95264
292.4154 14.85822
292.8975 15.30108
293.3796 15.75694
293.8618 15.79842
294.3439 15.31738
294.8260 14.56843
295.3081 13.82782
295.7902 13.07447
296.2723 12.43665
296.7545 12.16071
297.2366 11.84771
297.7187 11.17081
298.2008 10.14585
298.6829 9.153509
299.1650 8.704975
299.6472 8.890581
300.1293 8.738281
300.6114 7.879515
301.0935 6.938654
301.5756 6.102589
302.0577 5.410585
302.5399 4.884998
303.0220 4.608055
303.5041 4.567444
303.9862 4.402735
304.4683 3.944651
304.9504 3.552649
305.4326 3.486355
305.9147 3.585758
306.3968 3.525873
306.8789 3.045340
307.3610 2.289341
307.8431 1.922829
308.3253 2.227734
308.8074 2.494860
309.2895 2.471453
309.7716 2.325281
310.2537 2.273422
310.7358 2.434572
311.2180 2.682096
311.7001 2.775261
312.1822 2.650133
312.6643 2.541052
313.1465 2.515087
313.6286 2.500412
314.1107 2.443960
314.5928 2.333317
315.0749 2.182156
315.5570 1.955856
316.0392 1.582525
316.5213 1.363062
317.0034 1.436716
317.4855 1.585384
317.9676 1.756809
318.4497 1.913509
318.9319 1.962763
319.4140 1.731060
319.8961 1.148653
320.3782 0.7893140
320.8603 0.9515800
321.3424 1.097612
321.8246 0.9535390
322.3067 0.6073060
322.7888 0.3488600
323.2709 0.4336360
323.7530 0.7954850
324.2351 0.8951640
324.7173 0.3902630
325.1994 8.2523003E-02
325.6815 0.4301340
326.1636 1.049929
326.6457 1.377453
327.1278 1.086503
327.6100 0.4444970
328.0921 0.1694220
328.5742 0.4713180
329.0563 0.6992630
329.5384 0.6652040
330.0205 0.5179930
330.5027 0.3772460
330.9848 0.2779480
331.4669 0.1933620
331.9490 6.3164003E-02
332.4311 0.1471800
332.9132 0.2562900
333.3954 0.1506660
333.8775 4.1780001E-03
334.3596 0.1628110
334.8417 0.3016230
335.3238 0.3637710
335.8059 0.2380420
336.2881 8.0540001E-02
336.7702 0.2446320
337.2523 0.1528210
337.7344 1.1860000E-03
338.2165 0.1637230
338.6986 0.3170670
339.1808 0.4350390
339.6629 0.5115830
340.1450 0.5350960
340.6271 0.4458140
341.1092 0.1538930
341.5913 7.3535003E-02
342.0735 9.1187000E-02
342.5556 9.6159996E-03
343.0377 1.9514000E-02
343.5198 8.5390002E-02
344.0019 0.1921980
344.4840 2.6136000E-02
344.9662 0.5126840
345.4483 0.8888830
345.9304 0.7431500
346.4125 0.4862080
346.8946 0.4331570
347.3767 0.6316460
347.8589 0.8282760
348.3410 0.6955180
348.8231 0.2468380
349.3052 5.9696000E-02
349.7873 0.3842540
350.2694 0.8044790
350.7516 1.051677
351.2337 1.143982
351.7158 1.180103
352.1979 1.228393
352.6800 1.267421
353.1621 1.212317
353.6443 1.023205
354.1264 0.8288440
354.6085 0.7002660
355.0906 0.6156240
355.5727 0.5414350
356.0548 0.4402670
356.5370 0.3767340
357.0191 0.4920140
357.5012 0.8112880
357.9833 1.019218
358.4654 0.8575220
358.9475 0.5907380
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359.9118 0.9562460
360.3939 1.243636
360.8760 0.9492890
361.3581 0.2245010
361.8402 0.1102890
362.3224 0.3120490
362.8045 0.8995790
363.2866 0.9868510
363.7687 0.6293360
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364.7330 0.2777340
365.2151 0.3979200
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367.1436 0.5920110
367.6257 4.0196002E-02
368.1078 0.3066430
368.5899 0.2516200
369.0720 8.8955998E-02
369.5541 5.6350000E-02
370.0363 0.1339150
370.5184 0.1925850
371.0005 0.1677380
371.4826 9.2151001E-02
371.9647 4.6806999E-02
372.4468 5.4310001E-02
372.9290 3.2611001E-02
373.4111 6.1165001E-02
373.8932 0.2039230
374.3753 0.3874310
374.8574 0.6266800
375.3395 0.7957160
375.8217 0.6793530
376.3038 0.2303630
376.7859 6.9839001E-02
377.2680 8.5460000E-02
377.7501 3.6670000E-03
378.2322 6.9688000E-02
378.7144 9.7175002E-02
379.1965 8.6517997E-02
379.6786 2.8415000E-02
380.1607 7.1652003E-02
380.6428 0.1399350
381.1249 0.2352710
381.6071 0.2356320
382.0892 2.0570001E-02
382.5713 0.3849470
383.0534 0.5421650
383.5355 0.3431660
384.0176 8.1420001E-03
384.4998 6.6780999E-02
384.9819 0.5135730
385.4640 0.8197310
385.9461 0.6027860
386.4282 0.2504050
386.9103 9.7143002E-02
387.3925 0.1854150
387.8746 0.3419680
388.3567 0.3787720
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416.3195 1.136215
416.8016 1.208780
417.2837 0.9870500
417.7658 0.7933740
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418.7301 0.6952470
419.2122 0.7357930
419.6943 0.8148470
420.1764 0.8826840
420.6585 0.8603250
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424.0334 0.8636280
424.5155 0.9067500
424.9976 0.9668010
425.4797 1.077089
425.9618 1.340418
426.4439 1.405619
426.9261 1.075718
427.4082 0.7141830
427.8903 0.5921370
428.3724 0.6960560
428.8545 0.8358170
429.3366 0.8468980
429.8188 0.7373530
430.3009 0.7182970
430.7830 0.9727970
431.2651 1.120147
431.7472 1.023715
432.2293 0.8137080
432.7115 0.6469370
433.1936 0.5814910
433.6757 0.5654430
434.1578 0.5006020
434.6399 0.3385020
435.1220 0.2754740
435.6042 0.4675050
436.0863 0.6514830
436.5684 0.6548880
437.0505 0.5259180
437.5326 0.4597490
438.0147 0.6417430
438.4969 0.9705410
438.9790 1.048304
439.4611 0.7719800
439.9432 0.5442770
440.4253 0.5099880
440.9074 0.5846080
441.3896 0.7428930
441.8717 1.000183
442.3538 1.190506
442.8359 1.120589
443.3180 0.8311940
443.8001 0.6225560
444.2823 0.5608800
444.7644 0.5731430
445.2465 0.6329730
445.7286 0.7230910
446.2107 0.7462950
446.6928 0.5964440
447.1750 0.4207930
447.6571 0.3851670
448.1392 0.4790800
448.6213 0.5762860
449.1034 0.6079390
449.5855 0.6007750
450.0677 0.6343360
450.5498 0.7347340
451.0319 0.8137990
451.5140 0.8561730
451.9961 0.8617090
452.4782 0.8007330
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