#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:08:23 +0300 (Thu, 24 May 2018) $
#$Revision: 873 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200003.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_2200003
loop_
_publ_author_name
'Lafuente, Barbara'
'Downs, Robert T.'
'Yang, Hexiong'
'Jenkins, Robert A.'
_publ_section_title
;
 Calcioferrite with composition
 (Ca~3.94~Sr~0.06~)Mg~1.01~(Fe~2.93~Al~1.07~)(PO~4~)~6~(OH)~4~&#x00B7;12H~2~O
;
_journal_coeditor_code           WM5004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              16
_journal_page_last               17
_journal_paper_doi               10.1107/S1600536814004061
_journal_volume                  70
_journal_year                    2014
_chemical_compound_source        R120092
_chemical_formula_iupac          'Ca4 Mg Fe4 (P O4)6 (O H)4, 12H2 O'
_chemical_formula_sum
'Al1.07 Ca3.94 Fe2.93 H28 Mg1.01 O40 P6 Sr0.06'
_chemical_formula_weight         1234.28
_chemical_name_systematic
;
Tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide
dodecahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.161(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1936(8)
_cell_length_b                   24.1959(18)
_cell_length_c                   6.3218(4)
_cod_database_code               2239374
_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            R120092.rod
_rod_data_source.block           3500000
_rod_database.code               2200003
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 2239374 COD http://www.crystallography.net/cod/2239374.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
202.6591 0.0000000E+00
203.1412 1.545410
203.6233 4.037842
204.1054 7.011108
204.5875 6.976196
205.0696 3.121338
205.5518 0.3094480
206.0339 0.6278080
206.5160 0.7415770
206.9981 0.6015630
207.4802 7.1654998E-02
207.9623 0.2539060
208.4445 7.6293997E-02
208.9266 0.5825200
209.4087 0.8007810
209.8908 0.6391600
210.3729 8.3010001E-03
210.8550 1.284058
211.3372 3.361816
211.8193 5.549927
212.3014 7.844971
212.7835 10.22119
213.2656 11.63086
213.7477 11.36108
214.2299 11.10803
214.7120 13.08630
215.1941 18.16223
215.6762 23.04517
216.1583 27.09387
216.6404 30.28284
217.1226 32.19507
217.6047 31.96606
218.0868 31.46558
218.5689 33.12524
219.0510 37.83594
219.5331 42.62744
220.0153 46.76404
220.4974 50.17554
220.9795 54.04065
221.4616 58.62927
221.9437 63.45764
222.4258 67.97595
222.9080 71.96558
223.3901 76.09302
223.8722 80.42883
224.3543 84.99890
224.8364 89.81445
225.3185 94.73499
225.8007 99.93420
226.2828 105.8035
226.7649 112.7095
227.2470 119.3856
227.7291 125.1825
228.2112 129.9423
228.6934 135.4692
229.1755 141.9579
229.6576 149.0143
230.1397 156.0381
230.6218 163.0898
231.1039 170.1586
231.5861 177.0220
232.0682 183.6151
232.5503 191.2245
233.0324 200.4519
233.5145 210.2153
233.9966 219.1792
234.4788 226.6367
234.9609 234.5415
235.4430 243.5099
235.9251 253.7275
236.4072 263.7665
236.8893 273.5284
237.3715 283.1827
237.8536 292.9426
238.3357 303.1536
238.8178 312.9775
239.2999 322.1560
239.7820 330.5033
240.2642 338.9202
240.7463 347.6719
241.2284 356.2125
241.7105 363.8550
242.1926 370.3027
242.6747 376.2793
243.1569 381.6427
243.6390 386.2074
244.1211 391.9657
244.6032 400.1146
245.0853 408.4243
245.5674 414.0542
246.0496 415.1587
246.5317 417.0416
247.0138 421.0457
247.4959 427.3872
247.9780 433.8187
248.4601 440.4177
248.9423 447.1389
249.4244 453.8942
249.9065 460.5283
250.3886 467.6106
250.8707 475.4446
251.3528 484.0299
251.8350 492.3647
252.3171 500.1270
252.7992 507.8851
253.2813 516.2289
253.7634 525.2500
254.2455 534.4708
254.7277 543.9569
255.2098 553.7388
255.6919 562.7365
256.1740 571.0366
256.6561 578.3823
257.1382 584.3008
257.6204 588.3468
258.1025 592.0725
258.5846 595.6969
259.0667 599.2245
259.5488 602.7257
260.0309 606.6147
260.5131 609.4420
260.9952 610.4701
261.4773 609.1548
261.9594 607.6949
262.4415 606.6272
262.9236 605.8329
263.4058 604.0868
263.8879 601.0743
264.3700 597.7826
264.8521 594.9618
265.3342 592.9369
265.8163 590.3909
266.2985 587.3029
266.7806 583.5862
267.2627 578.6272
267.7448 572.4286
268.2269 565.0253
268.7090 556.2264
269.1912 545.5710
269.6733 535.0203
270.1554 524.9230
270.6375 515.0099
271.1196 504.6377
271.6017 493.7556
272.0839 482.5797
272.5660 471.6626
273.0481 461.1108
273.5302 449.7614
274.0123 437.2363
274.4944 423.9008
274.9766 410.5741
275.4587 397.3138
275.9408 384.0426
276.4229 371.0703
276.9050 358.3734
277.3871 345.4794
277.8693 332.1949
278.3514 318.8937
278.8335 306.4626
279.3156 294.8448
279.7977 283.7316
280.2798 273.1382
280.7620 263.1655
281.2441 252.4279
281.7262 240.5469
282.2083 228.3860
282.6904 217.4973
283.1725 207.9349
283.6547 198.9107
284.1368 189.9933
284.6189 181.2904
285.1010 172.9489
285.5831 164.7924
286.0652 157.3496
286.5474 151.6474
287.0295 147.6768
287.5116 144.0236
287.9937 140.2461
288.4758 136.2611
288.9579 131.8118
289.4401 126.6646
289.9222 121.7710
290.4043 118.4304
290.8864 116.4883
291.3685 114.6080
291.8506 112.1917
292.3328 109.4865
292.8149 107.2832
293.2970 105.5734
293.7791 104.3274
294.2612 103.7570
294.7433 103.6994
295.2255 103.5486
295.7076 103.1135
296.1897 102.4803
296.6718 101.7292
297.1539 100.8835
297.6360 100.2787
298.1182 100.5427
298.6003 101.2937
299.0824 101.4818
299.5645 100.3574
300.0466 98.99451
300.5287 99.17725
301.0109 100.6954
301.4930 102.0914
301.9751 102.2474
302.4572 101.6019
302.9393 100.8529
303.4214 100.0458
303.9036 99.42896
304.3857 99.44958
304.8678 99.93848
305.3499 100.2441
305.8320 99.99005
306.3141 99.34845
306.7963 98.58990
307.2784 97.73737
307.7605 96.69250
308.2426 95.14673
308.7247 93.30042
309.2068 91.63275
309.6890 90.67133
310.1711 89.84613
310.6532 88.79834
311.1353 87.41199
311.6174 85.63153
312.0995 83.05328
312.5817 80.12207
313.0638 77.49951
313.5459 75.51233
314.0280 73.92200
314.5101 72.94098
314.9922 72.66602
315.4744 71.66449
315.9565 69.03247
316.4386 65.39154
316.9207 61.50513
317.4028 56.90106
317.8849 52.73877
318.3671 49.81354
318.8492 48.02832
319.3313 45.96106
319.8134 42.51056
320.2955 38.92432
320.7776 36.23602
321.2598 35.77454
321.7419 34.98083
322.2240 32.66736
322.7061 29.25635
323.1882 27.00214
323.6703 27.77185
324.1525 28.80103
324.6346 28.54187
325.1167 25.32721
325.5988 22.86578
326.0809 22.16107
326.5630 22.51544
327.0452 21.99591
327.5273 19.67877
328.0094 17.20569
328.4915 15.11957
328.9736 13.55774
329.4557 12.15393
329.9379 10.77936
330.4200 9.594177
330.9021 8.935852
331.3842 9.529297
331.8663 9.640930
332.3484 8.589233
332.8306 6.128906
333.3127 4.255859
333.7948 3.048767
334.2769 2.341919
334.7590 2.051453
335.2411 2.436646
335.7233 2.658508
336.2054 2.561401
336.6875 2.158081
337.1696 1.577271
337.6517 0.6985470
338.1339 8.6975001E-02
338.6160 0.3214110
339.0981 0.1749270
339.5802 0.3117070
340.0623 0.1254880
340.5444 1.012817
341.0266 2.022339
341.5087 3.309204
341.9908 4.153503
342.4729 3.811707
342.9550 2.303040
343.4371 1.360046
343.9193 1.165894
344.4014 1.603210
344.8835 2.540283
345.3656 3.891235
345.8477 4.372559
346.3298 3.042847
346.8120 0.5197750
347.2941 0.9731450
347.7762 1.344055
348.2583 1.329712
348.7404 1.973328
349.2225 3.129700
349.7047 3.909912
350.1868 3.472778
350.6689 2.449219
351.1510 2.131592
351.6331 2.511353
352.1152 2.914978
352.5974 2.794067
353.0795 2.331055
353.5616 1.802673
354.0437 1.145935
354.5258 0.4761350
355.0079 9.1674998E-02
355.4901 5.4809999E-02
355.9722 0.3739620
356.4543 1.505737
356.9364 2.765259
357.4185 3.418884
357.9006 3.158569
358.3828 2.712830
358.8649 2.467896
359.3470 2.375305
359.8291 2.339355
360.3112 2.071655
360.7933 2.035767
361.2755 2.744263
361.7576 4.414185
362.2397 5.594177
362.7218 5.369629
363.2039 4.504883
363.6860 3.851685
364.1682 3.934753
364.6503 3.970398
365.1324 3.673401
365.6145 3.051697
366.0966 2.474304
366.5787 1.759460
367.0609 1.252991
367.5430 1.175964
368.0251 2.687317
368.5072 3.264404
368.9893 2.322632
369.4714 0.2598270
369.9536 1.653320
370.4357 3.807373
370.9178 5.409729
371.3999 6.034424
371.8820 5.173462
372.3641 4.653503
372.8463 4.502869
373.3284 4.672546
373.8105 5.106018
374.2926 5.840088
374.7747 6.740662
375.2568 7.719604
375.7390 8.774902
376.2211 10.40369
376.7032 12.92700
377.1853 15.37146
377.6674 16.65784
378.1495 16.61774
378.6317 16.98401
379.1138 18.27075
379.5959 20.07953
380.0780 21.18439
380.5601 21.53784
381.0422 21.69672
381.5244 21.97217
382.0065 22.37714
382.4886 22.93726
382.9707 23.70886
383.4528 24.54242
383.9349 25.35303
384.4171 26.10492
384.8992 26.57660
385.3813 26.47479
385.8634 26.09674
386.3455 25.84552
386.8276 25.71454
387.3098 25.94092
387.7919 27.03943
388.2740 28.59717
388.7561 29.90356
389.2382 31.11450
389.7203 31.60461
390.2025 30.38800
390.6846 27.77295
391.1667 25.25024
391.6488 23.56543
392.1309 22.39703
392.6130 21.47589
393.0952 20.72827
393.5773 20.29242
394.0594 20.92645
394.5415 21.85699
395.0236 21.64850
395.5057 18.35681
395.9879 15.18152
396.4700 13.68634
396.9521 14.34570
397.4342 14.41058
397.9163 12.67078
398.3984 10.51453
398.8806 9.203186
399.3627 10.70990
399.8448 10.84125
400.3269 8.313171
400.8090 3.681458
401.2911 0.9039920
401.7733 1.286560
402.2554 1.873230
402.7375 0.9150390
403.2196 2.884644
403.7017 4.975464
404.1838 4.582214
404.6660 2.764221
405.1481 1.599365
405.6302 1.099609
406.1123 1.302490
406.5944 2.581421
407.0765 4.833313
407.5587 5.819214
408.0408 5.396667
408.5229 4.387695
409.0050 3.442932
409.4871 2.574036
409.9692 2.011719
410.4514 2.002563
410.9335 2.145874
411.4156 1.404419
411.8977 0.1158450
412.3798 1.495789
412.8619 1.930054
413.3441 1.834595
413.8262 1.865723
414.3083 1.977356
414.7904 2.565247
415.2725 4.679016
415.7546 7.656006
416.2368 10.09766
416.7189 10.77783
417.2010 11.01837
417.6831 11.65692
418.1652 12.73566
418.6473 14.54010
419.1295 17.94666
419.6116 21.63885
420.0937 24.40497
420.5758 25.33496
421.0579 26.52374
421.5400 28.51727
422.0222 31.22076
422.5043 34.62012
422.9864 38.76855
423.4685 43.57635
423.9506 49.40070
424.4327 56.92712
424.9149 63.06952
425.3970 66.16211
425.8791 68.54034
426.3612 72.75909
426.8433 79.76514
427.3254 87.37305
427.8076 95.28290
428.2897 103.5280
428.7718 112.0159
429.2539 120.7699
429.7360 129.2958
430.2181 137.0775
430.7003 143.9533
431.1824 151.2151
431.6645 158.9802
432.1466 167.0385
432.6287 174.8817
433.1108 182.4390
433.5930 190.1090
434.0751 198.1647
434.5572 206.4595
435.0393 214.4978
435.5214 222.2439
436.0035 229.7513
436.4857 237.0719
436.9678 244.0883
437.4499 250.6730
437.9320 256.7191
438.4141 262.4496
438.8962 268.1036
439.3784 273.6349
439.8605 278.9240
440.3426 284.3746
440.8247 289.2269
441.3068 292.9445
441.7889 295.4172
442.2711 296.8820
442.7532 296.4868
443.2353 295.5228
443.7174 295.3350
444.1995 297.5627
444.6816 299.2769
445.1638 299.1654
445.6459 297.6898
446.1280 297.0219
446.6101 299.1346
447.0922 300.7484
447.5743 300.3540
448.0565 297.2357
448.5386 293.8665
449.0207 289.8386
449.5028 285.8351
449.9849 282.9980
450.4670 282.3044
450.9492 280.5303
451.4313 276.7230
451.9134 271.1964
452.3955 266.2586
452.8776 262.1867
453.3597 258.0726
453.8419 253.4139
454.3240 248.2432
454.8061 242.2319
455.2882 235.1700
455.7703 227.8575
456.2524 222.0557
456.7346 217.3905
457.2167 211.8895
457.6988 203.7340
458.1809 194.5427
458.6630 187.1930
459.1451 181.5679
459.6273 175.7898
460.1094 167.9366
460.5915 159.1606
461.0736 150.8320
461.5557 143.2465
462.0378 136.6157
462.5200 131.5383
463.0021 127.3927
463.4842 123.0979
463.9663 117.7795
464.4484 112.3927
464.9305 107.4504
465.4127 103.1273
465.8948 99.16809
466.3769 95.39612
466.8590 92.01770
467.3411 89.20032
467.8232 87.10938
468.3054 85.38171
468.7875 83.99231
469.2696 83.00183
469.7517 82.45361
470.2338 82.08984
470.7159 82.53406
471.1981 84.09558
471.6802 86.80945
472.1623 89.87939
472.6444 93.36121
473.1265 96.95044
473.6086 99.87207
474.0908 102.1539
474.5729 105.8630
475.0550 111.5818
475.5371 118.5568
476.0192 125.5322
476.5013 132.5503
476.9835 139.6809
477.4656 146.5969
477.9477 153.8427
478.4298 162.5641
478.9119 172.8348
479.3940 183.3372
479.8762 192.5519
480.3583 201.5380
480.8404 211.7137
481.3225 223.8579
481.8046 236.9124
482.2867 250.9910
482.7689 265.6355
483.2510 279.6483
483.7331 291.7396
484.2152 303.9835
484.6973 317.2992
485.1794 331.9729
485.6616 347.0079
486.1437 362.3905
486.6258 378.0541
487.1079 394.1559
487.5900 411.2976
488.0721 427.9147
488.5543 443.7831
489.0364 459.0239
489.5185 474.0601
490.0006 489.0964
490.4827 502.7422
490.9648 513.7678
491.4470 522.3575
491.9291 531.9161
492.4112 542.7548
492.8933 552.7932
493.3754 560.2211
493.8575 565.1478
494.3397 567.9174
494.8218 568.8386
495.3039 567.1868
495.7860 560.8625
496.2681 550.8455
496.7502 540.4640
497.2324 532.6636
497.7145 524.4899
498.1966 512.8792
498.6787 497.5623
499.1608 481.3583
499.6429 466.3453
500.1251 450.6902
500.6072 432.2690
501.0893 408.6840
501.5714 385.2190
502.0535 362.3309
502.5356 340.2493
503.0178 319.4004
503.4999 300.7290
503.9820 281.9135
504.4641 262.2853
504.9462 241.7762
505.4283 222.5066
505.9105 204.8750
506.3926 188.1248
506.8747 171.5809
507.3568 155.1683
507.8389 139.8412
508.3210 125.8904
508.8032 113.1898
509.2853 101.6567
509.7674 91.28003
510.2495 82.02881
510.7316 74.08215
511.2137 67.05981
511.6959 60.28003
512.1780 53.74866
512.6601 46.99683
513.1422 38.67773
513.6243 30.34241
514.1064 24.34595
514.5886 21.72607
515.0707 19.15088
515.5528 13.79431
516.0349 7.400635
516.5170 2.402710
516.9991 0.7231450
517.4813 0.5659180
517.9634 2.340820
518.4455 4.546631
518.9276 6.658936
519.4097 9.036499
519.8918 10.90503
520.3740 11.95630
520.8561 12.20044
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1275.851 5.739258
1276.333 5.586548
1276.815 7.505249
1277.297 8.809204
1277.779 8.958496
1278.261 8.906860
1278.744 9.448364
1279.226 9.302734
1279.708 7.524170
1280.190 5.406128
1280.672 5.870483
1281.154 7.837891
1281.636 8.457764
1282.118 7.338989
1282.600 6.364258
1283.083 5.693970
1283.565 6.073853
1284.047 8.156982
1284.529 10.26099
1285.011 9.702271
1285.493 7.745850
1285.975 6.147949
1286.457 5.103760
1286.939 4.465820
1287.422 4.349243
1287.904 4.248657
1288.386 4.153564
1288.868 3.693481
1289.350 1.427246
1289.832 0.5852050
1290.314 0.5631100
1290.796 0.1778560
1291.279 0.2060550
1291.761 2.249023
1292.243 2.236450
1292.725 5.683838
1293.207 8.528076
1293.689 6.414673
1294.171 3.645874
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1295.135 4.202271
1295.618 4.191162
1296.100 3.019531
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1297.064 2.337280
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1298.028 3.090332
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1298.992 1.159546
1299.475 0.2064210
1299.957 1.691895
1300.439 5.507324
1300.921 4.614868
1301.403 2.045654
1301.885 0.0000000E+00
