#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:08:27 +0300 (Thu, 24 May 2018) $
#$Revision: 874 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200004.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_2200004
loop_
_publ_author_name
'Yang, Hexiong'
'Jenkins, Neil G.'
'Downs, Robert T.'
_publ_section_title
;
 Redetermination of junitoite, CaZn~2~Si~2~O~7~&#x00B7;H~2~O
;
_journal_coeditor_code           WM2677
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              73
_journal_paper_doi               10.1107/S1600536812037622
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        R120100
_chemical_formula_iupac          'Ca Zn2 Si2 O7, H2 O'
_chemical_formula_moiety         'O7 Si2 Zn2, H2 O, Ca'
_chemical_formula_sum            'Ca H2 O8 Si2 Zn2'
_chemical_formula_weight         357.02
_chemical_name_common            Junitoite
_chemical_name_systematic
;
calcium dizinc disilicate monohydrate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.530(4)
_cell_length_b                   6.3056(18)
_cell_length_c                   8.562(3)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.181
_cell_measurement_theta_min      4.331
_cell_volume                     676.5(4)
_cod_database_code               2236696
_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            R120100.rod
_rod_data_source.block           3500000
_rod_database.code               2200004
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 2236696 COD http://www.crystallography.net/cod/2236696.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
193.9810 0.0000000E+00
194.4631 0.5597230
194.9452 1.620941
195.4273 2.892395
195.9094 4.283630
196.3915 5.237976
196.8737 5.336426
197.3558 4.927551
197.8379 5.036682
198.3200 6.021973
198.8021 6.572571
199.2842 5.873657
199.7664 4.156250
200.2485 3.271179
200.7306 1.971497
201.2127 0.9763180
201.6948 0.3009030
202.1769 1.6845999E-02
202.6591 0.1168210
203.1412 0.1044920
203.6233 4.2052999E-02
204.1054 0.2045900
204.5875 0.4022830
205.0696 0.6090090
205.5518 0.3809200
206.0339 0.6476440
206.5160 1.326782
206.9981 8.1238002E-02
207.4802 3.623047
207.9623 6.584717
208.4445 7.922485
208.9266 7.708069
209.4087 7.380554
209.8908 6.734802
210.3729 6.321228
210.8550 6.899719
211.3372 8.783997
211.8193 10.49878
212.3014 11.77698
212.7835 12.61145
213.2656 12.67389
213.7477 11.43427
214.2299 10.14813
214.7120 10.23792
215.1941 11.80609
215.6762 14.52606
216.1583 19.18378
216.6404 26.02466
217.1226 29.05920
217.6047 26.88965
218.0868 22.60522
218.5689 19.86639
219.0510 19.11090
219.5331 18.85419
220.0153 18.76288
220.4974 18.83655
220.9795 19.17004
221.4616 19.79523
221.9437 20.66980
222.4258 21.79413
222.9080 23.24042
223.3901 24.73901
223.8722 25.92261
224.3543 26.58435
224.8364 28.90875
225.3185 33.57013
225.8007 39.19830
226.2828 44.19574
226.7649 48.39154
227.2470 52.14349
227.7291 55.11401
228.2112 57.04401
228.6934 60.50848
229.1755 65.79871
229.6576 72.34985
230.1397 79.30475
230.6218 86.62622
231.1039 94.71381
231.5861 103.6069
232.0682 113.4592
232.5503 124.0140
233.0324 135.0319
233.5145 146.9403
233.9966 160.5260
234.4788 176.0895
234.9609 192.9020
235.4430 211.1531
235.9251 231.2141
236.4072 250.3371
236.8893 268.9410
237.3715 286.2799
237.8536 301.8013
238.3357 317.7156
238.8178 328.1908
239.2999 331.2806
239.7820 326.3430
240.2642 318.7550
240.7463 308.7725
241.2284 295.9049
241.7105 279.0996
242.1926 256.0737
242.6747 233.2699
243.1569 212.1006
243.6390 192.4547
244.1211 174.8256
244.6032 159.4600
245.0853 145.7346
245.5674 132.8745
246.0496 120.4197
246.5317 109.6912
247.0138 101.2179
247.4959 95.17340
247.9780 89.17749
248.4601 83.03424
248.9423 77.10980
249.4244 71.85309
249.9065 67.56213
250.3886 63.37219
250.8707 58.99762
251.3528 54.44226
251.8350 50.33966
252.3171 46.91254
252.7992 43.96631
253.2813 41.38879
253.7634 39.45105
254.2455 37.30035
254.7277 34.66290
255.2098 31.50836
255.6919 28.62189
256.1740 25.95026
256.6561 23.58527
257.1382 21.70703
257.6204 20.52289
258.1025 19.27887
258.5846 17.85529
259.0667 16.25299
259.5488 14.50427
260.0309 12.49469
260.5131 10.55505
260.9952 9.075684
261.4773 8.309875
261.9594 7.301697
262.4415 5.797241
262.9236 3.865234
263.4058 2.200256
263.8879 0.6497190
264.3700 0.4542240
264.8521 0.5902100
265.3342 0.6117550
265.8163 1.278992
266.2985 0.9672240
266.7806 0.1248780
267.2627 0.8072510
267.7448 0.8999630
268.2269 0.9691160
268.7090 1.553223
269.1912 2.895264
269.6733 3.717896
270.1554 3.761108
270.6375 3.208313
271.1196 2.805725
271.6017 2.628540
272.0839 2.411926
272.5660 1.957336
273.0481 1.212524
273.5302 0.5253300
274.0123 0.1426390
274.4944 0.7051390
274.9766 0.7451780
275.4587 5.1819000E-02
275.9408 0.3281250
276.4229 0.4042970
276.9050 2.362000
277.3871 4.068909
277.8693 5.347412
278.3514 6.416077
278.8335 7.853577
279.3156 9.780334
279.7977 11.47931
280.2798 12.34070
280.7620 12.34399
281.2441 13.06232
281.7262 14.82574
282.2083 16.85474
282.6904 17.53485
283.1725 16.75580
283.6547 16.14966
284.1368 16.60187
284.6189 18.01910
285.1010 19.38257
285.5831 20.61853
286.0652 21.93976
286.5474 23.79559
287.0295 26.17224
287.5116 28.38428
287.9937 30.00177
288.4758 31.16754
288.9579 32.51599
289.4401 34.03625
289.9222 35.87128
290.4043 38.42456
290.8864 41.59338
291.3685 44.54572
291.8506 46.86133
292.3328 48.73157
292.8149 50.58398
293.2970 52.42316
293.7791 54.29742
294.2612 56.00940
294.7433 57.71204
295.2255 60.00604
295.7076 63.10596
296.1897 66.89520
296.6718 70.76715
297.1539 74.72473
297.6360 79.87842
298.1182 87.11218
298.6003 96.22559
299.0824 107.0512
299.5645 120.2056
300.0466 134.3717
300.5287 147.4174
301.0109 159.5262
301.4930 172.5463
301.9751 188.6572
302.4572 206.3449
302.9393 223.1599
303.4214 239.9069
303.9036 253.5934
304.3857 262.2441
304.8678 265.5314
305.3499 262.2486
305.8320 249.7697
306.3141 230.9873
306.7963 208.7245
307.2784 182.0460
307.7605 155.3804
308.2426 131.2707
308.7247 109.8435
309.2068 91.41553
309.6890 76.44366
310.1711 64.31293
310.6532 54.93097
311.1353 48.48187
311.6174 43.72369
312.0995 40.73077
312.5817 38.85535
313.0638 37.01196
313.5459 34.20050
314.0280 31.68372
314.5101 30.23071
314.9922 29.92194
315.4744 30.29480
315.9565 31.61810
316.4386 33.37305
316.9207 34.94714
317.4028 36.01459
317.8849 37.03284
318.3671 38.05743
318.8492 39.12915
319.3313 40.58575
319.8134 42.38605
320.2955 44.70886
320.7776 47.66455
321.2598 51.70898
321.7419 55.93781
322.2240 60.29651
322.7061 64.71503
323.1882 68.86212
323.6703 72.69672
324.1525 76.21161
324.6346 79.32263
325.1167 81.19904
325.5988 83.82172
326.0809 87.39410
326.5630 91.83392
327.0452 96.94104
327.5273 104.9039
328.0094 111.6505
328.4915 115.5841
328.9736 115.1503
329.4557 115.2507
329.9379 116.1353
330.4200 117.4861
330.9021 118.7608
331.3842 119.7392
331.8663 120.9097
332.3484 122.4075
332.8306 124.2148
333.3127 126.1646
333.7948 128.0031
334.2769 130.2099
334.7590 133.4752
335.2411 138.5761
335.7233 143.0862
336.2054 146.0978
336.6875 147.8215
337.1696 151.0178
337.6517 155.7543
338.1339 161.6876
338.6160 168.6625
339.0981 176.8107
339.5802 185.7402
340.0623 195.4159
340.5444 205.9120
341.0266 216.2086
341.5087 225.8454
341.9908 237.4973
342.4729 253.6172
342.9550 274.1298
343.4371 295.6667
343.9193 317.4833
344.4014 340.6194
344.8835 366.5699
345.3656 395.3124
345.8477 426.0594
346.3298 459.4137
346.8120 494.8470
347.2941 529.2065
347.7762 563.0493
348.2583 594.3284
348.7404 622.7050
349.2225 647.1944
349.7047 663.6597
350.1868 671.4185
350.6689 669.8342
351.1510 656.6061
351.6331 631.8176
352.1152 599.4719
352.5974 560.2614
353.0795 516.1511
353.5616 470.3455
354.0437 421.6030
354.5258 374.4166
355.0079 332.3658
355.4901 295.4122
355.9722 262.4631
356.4543 233.3684
356.9364 207.7717
357.4185 185.0633
357.9006 165.3920
358.3828 148.0254
358.8649 132.2104
359.3470 118.2654
359.8291 106.6718
360.3112 99.34229
360.7933 93.15851
361.2755 86.12488
361.7576 77.88403
362.2397 70.04749
362.7218 63.11078
363.2039 56.93390
363.6860 51.36359
364.1682 46.28973
364.6503 41.84418
365.1324 37.94250
365.6145 34.57477
366.0966 32.54419
366.5787 34.13379
367.0609 35.76013
367.5430 35.12695
368.0251 29.47583
368.5072 24.57239
368.9893 20.62012
369.4714 17.68213
369.9536 16.22809
370.4357 18.02588
370.9178 19.44287
371.3999 18.86853
371.8820 15.15509
372.3641 12.41705
372.8463 10.95972
373.3284 10.29791
373.8105 9.653137
374.2926 8.851685
374.7747 8.467468
375.2568 8.811829
375.7390 9.893982
376.2211 10.59985
376.7032 11.01489
377.1853 10.87018
377.6674 9.583557
378.1495 6.940674
378.6317 5.044800
379.1138 4.423035
379.5959 4.723999
380.0780 5.011475
380.5601 5.314453
381.0422 5.298340
381.5244 4.589722
382.0065 3.314026
382.4886 2.084412
382.9707 0.8770750
383.4528 1.7333999E-02
383.9349 6.8604000E-02
384.4171 0.6213990
384.8992 1.453186
385.3813 2.210938
385.8634 2.906982
386.3455 3.664307
386.8276 4.491089
387.3098 5.052856
387.7919 4.971008
388.2740 4.427246
388.7561 3.750427
389.2382 2.967834
389.7203 2.152466
390.2025 1.220703
390.6846 0.2490840
391.1667 0.3908690
391.6488 0.1617430
392.1309 0.3103030
392.6130 0.4873050
393.0952 0.1541140
393.5773 0.2393800
394.0594 0.7276000
394.5415 1.120056
395.0236 1.064880
395.5057 0.4729610
395.9879 1.680176
396.4700 1.694458
396.9521 0.2740480
397.4342 1.104370
397.9163 2.790955
398.3984 4.055481
398.8806 4.231140
399.3627 1.532349
399.8448 0.2535400
400.3269 0.3376460
400.8090 1.033386
401.2911 1.993225
401.7733 2.444763
402.2554 2.616455
402.7375 2.602600
403.2196 2.335999
403.7017 2.033142
404.1838 1.648193
404.6660 1.263550
405.1481 1.100281
405.6302 1.251587
406.1123 1.266357
406.5944 0.9584350
407.0765 0.3389280
407.5587 0.2742920
408.0408 0.8558350
408.5229 1.524719
409.0050 2.669922
409.4871 4.202454
409.9692 4.904541
410.4514 4.194641
410.9335 2.851624
411.4156 2.540527
411.8977 3.188843
412.3798 3.975342
412.8619 4.385681
413.3441 4.539856
413.8262 4.608887
414.3083 4.569397
414.7904 4.685730
415.2725 5.519165
415.7546 6.697754
416.2368 7.467529
416.7189 6.777588
417.2010 6.046936
417.6831 6.724243
418.1652 8.718262
418.6473 10.32947
419.1295 9.906433
419.6116 9.034180
420.0937 9.192078
420.5758 11.74622
421.0579 13.90125
421.5400 14.34509
422.0222 13.72479
422.5043 13.65070
422.9864 14.83679
423.4685 16.33911
423.9506 17.84576
424.4327 19.32867
424.9149 20.84576
425.3970 22.62415
425.8791 24.31610
426.3612 25.55084
426.8433 25.78113
427.3254 26.40680
427.8076 27.71808
428.2897 29.62500
428.7718 31.44342
429.2539 33.09137
429.7360 34.73657
430.2181 36.40234
430.7003 38.04132
431.1824 40.05353
431.6645 42.61395
432.1466 45.27283
432.6287 47.07373
433.1108 47.98718
433.5930 49.11017
434.0751 50.96149
434.5572 53.34259
435.0393 55.68188
435.5214 57.98444
436.0035 60.06244
436.4857 61.33075
436.9678 62.22662
437.4499 64.02014
437.9320 67.47174
438.4141 70.93195
438.8962 72.05017
439.3784 71.57812
439.8605 71.72424
440.3426 74.27399
440.8247 77.55341
441.3068 80.42706
441.7889 82.80981
442.2711 84.30115
442.7532 84.11096
443.2353 83.13062
443.7174 82.28754
444.1995 82.45630
444.6816 82.13666
445.1638 80.57397
445.6459 78.06659
446.1280 75.93182
446.6101 75.08551
447.0922 74.05499
447.5743 72.04279
448.0565 68.32397
448.5386 65.50604
449.0207 63.91003
449.5028 63.06543
449.9849 62.41718
450.4670 62.07825
450.9492 61.42578
451.4313 60.04779
451.9134 58.13129
452.3955 57.40131
452.8776 58.17218
453.3597 59.33032
453.8419 59.91455
454.3240 59.93848
454.8061 60.43585
455.2882 61.54156
455.7703 62.84198
456.2524 63.93079
456.7346 64.77448
457.2167 65.11139
457.6988 64.29114
458.1809 63.04419
458.6630 62.85553
459.1451 63.67542
459.6273 64.50403
460.1094 64.44202
460.5915 63.96045
461.0736 63.74817
461.5557 64.20630
462.0378 64.41321
462.5200 63.53357
463.0021 62.02789
463.4842 60.80371
463.9663 60.50024
464.4484 60.26318
464.9305 59.75391
465.4127 58.94293
465.8948 57.86523
466.3769 56.19470
466.8590 54.48206
467.3411 53.12244
467.8232 52.49298
468.3054 51.78534
468.7875 51.06244
469.2696 50.12128
469.7517 48.68829
470.2338 46.25037
470.7159 44.31311
471.1981 43.64801
471.6802 44.33307
472.1623 43.99701
472.6444 42.31049
473.1265 40.50024
473.6086 40.09912
474.0908 41.07007
474.5729 41.21039
475.0550 39.94818
475.5371 37.92273
476.0192 35.98560
476.5013 34.20135
476.9835 33.15436
477.4656 33.88464
477.9477 35.29028
478.4298 35.43823
478.9119 34.21588
479.3940 32.79858
479.8762 32.39899
480.3583 32.26868
480.8404 31.34662
481.3225 28.43591
481.8046 25.89294
482.2867 25.57581
482.7689 26.62665
483.2510 26.82281
483.7331 24.72284
484.2152 22.24536
484.6973 20.16229
485.1794 18.53552
485.6616 17.25140
486.1437 16.73840
486.6258 16.30188
487.1079 15.36548
487.5900 13.41229
488.0721 11.83228
488.5543 10.72180
489.0364 10.05359
489.5185 9.952820
490.0006 10.71039
490.4827 11.05127
490.9648 10.15698
491.4470 8.109863
491.9291 6.766602
492.4112 6.168335
492.8933 6.119629
493.3754 6.952332
493.8575 8.326843
494.3397 8.509644
494.8218 6.678650
495.3039 4.369812
495.7860 3.814941
496.2681 4.624817
496.7502 5.450378
497.2324 5.591797
497.7145 5.410950
498.1966 5.214661
498.6787 5.017761
499.1608 4.775940
499.6429 4.446655
500.1251 4.057007
500.6072 3.610901
501.0893 2.884583
501.5714 2.395325
502.0535 2.519897
502.5356 2.939941
503.0178 2.935181
503.4999 1.995056
503.9820 1.129150
504.4641 0.6434330
504.9462 0.5645140
505.4283 0.3440550
505.9105 5.0597999E-02
506.3926 0.5061040
506.8747 1.043762
507.3568 1.748413
507.8389 1.937927
508.3210 1.598877
508.8032 0.6297000
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