#\#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~·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 509.2853 1.906311 509.7674 5.828918 510.2495 8.121948 510.7316 6.633545 511.2137 3.082153 511.6959 1.158386 512.1780 0.7741700 512.6601 0.6940920 513.1422 0.2617190 513.6243 1.339478 514.1064 1.388977 514.5886 0.1057130 515.0707 1.481445 515.5528 1.633545 516.0349 1.044983 516.5170 0.4189450 516.9991 0.1759640 517.4813 0.5946660 517.9634 0.7113650 518.4455 0.5543820 518.9276 0.4089970 519.4097 9.1430999E-02 519.8918 1.5503000E-02 520.3740 0.3281250 520.8561 1.402954 521.3382 2.032288 521.8203 2.144043 522.3024 1.917725 522.7845 1.515808 523.2667 0.9204100 523.7488 0.2739870 524.2309 0.5082400 524.7130 1.198486 525.1951 0.8638310 525.6772 0.4590450 526.1594 1.141296 526.6415 0.4972530 527.1236 3.308777 527.6057 4.596069 528.0878 4.266602 528.5699 3.485046 529.0521 2.849548 529.5342 2.474854 530.0163 2.602417 530.4984 3.694336 530.9805 4.565613 531.4626 4.084473 531.9448 2.953979 532.4269 2.535889 532.9090 4.050171 533.3911 5.515564 533.8732 6.178772 534.3553 5.963867 534.8375 5.926331 535.3196 5.962891 535.8017 6.280457 536.2838 7.090271 536.7659 8.814880 537.2480 9.757141 537.7302 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