#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:08:50 +0300 (Thu, 24 May 2018) $ #$Revision: 880 $ #$URL: svn://172.16.1.111/rod/cif/2/00/00/2000006.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_2000006 loop_ _publ_author_name 'Cadoni, Marcella' 'Ferraris, Giovanni' _publ_section_title ; Penkvilksite-2O: Na~2~TiSi~4~O~11~·2H~2~O ; _journal_coeditor_code FA3162 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 87 _journal_page_last 90 _journal_paper_doi 10.1107/S0108270108031806 _journal_volume 64 _journal_year 2008 _chemical_compound_source R130027 _chemical_formula_iupac 'Na2 Ti Si4 O11, 2H2 O' _chemical_formula_moiety 'Na2 Ti Si4 O11, 2(H2 O)' _chemical_formula_sum 'H4 Na2 O13 Si4 Ti' _chemical_formula_weight 418.10 _chemical_name_common 'sodium titanosilicate hydrate' _chemical_name_systematic ; disodium titanium tetrasilicate dihydrate ; _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2a 2n' _symmetry_space_group_name_H-M 'P n c a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.320(2) _cell_length_b 8.7378(9) _cell_length_c 7.3854(8) _cod_database_code 2016825 _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 R130027.rod _rod_data_source.block 3500000 _rod_database.code 2000006 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 2016825 COD http://www.crystallography.net/cod/2016825.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 206.9981 0.0000000E+00 207.4802 1.303345 207.9623 1.476074 208.4445 1.532593 208.9266 3.129517 209.4087 8.380615 209.8908 15.36377 210.3729 21.80664 210.8550 28.84497 211.3372 36.78491 211.8193 36.97949 212.3014 37.88245 212.7835 41.60645 213.2656 38.89307 213.7477 26.67810 214.2299 11.27759 214.7120 1.047852 215.1941 2.584229 215.6762 0.9359130 216.1583 5.172241 216.6404 16.11829 217.1226 24.63220 217.6047 32.28589 218.0868 37.25000 218.5689 36.26270 219.0510 26.25537 219.5331 18.90076 220.0153 17.95667 220.4974 24.95959 220.9795 30.24292 221.4616 36.53711 221.9437 40.48767 222.4258 37.17822 222.9080 23.00537 223.3901 11.18005 223.8722 5.522583 224.3543 6.499878 224.8364 8.453735 225.3185 11.31055 225.8007 15.14453 226.2828 20.56641 226.7649 29.46094 227.2470 36.05432 227.7291 38.25525 228.2112 35.43250 228.6934 33.23645 229.1755 32.56909 229.6576 31.72900 230.1397 28.32532 230.6218 20.68103 231.1039 13.46179 231.5861 7.996948 232.0682 4.407227 232.5503 1.096436 233.0324 2.378174 233.5145 5.148071 233.9966 5.979126 234.4788 3.708252 234.9609 1.544067 235.4430 0.8325200 235.9251 2.200073 236.4072 0.3387450 236.8893 5.929443 237.3715 14.40674 237.8536 22.59912 238.3357 31.32190 238.8178 38.34863 239.2999 42.63000 239.7820 43.61401 240.2642 45.61328 240.7463 48.47937 241.2284 52.44482 241.7105 57.93286 242.1926 65.64441 242.6747 73.51941 243.1569 81.00098 243.6390 88.03589 244.1211 95.31653 244.6032 103.3357 245.0853 111.2052 245.5674 117.7518 246.0496 122.0355 246.5317 126.8087 247.0138 132.9867 247.4959 140.8124 247.9780 147.6611 248.4601 153.3926 248.9423 158.3947 249.4244 162.7721 249.9065 165.2467 250.3886 169.7845 250.8707 178.0923 251.3528 190.3856 251.8350 200.0148 252.3171 204.1775 252.7992 208.6030 253.2813 219.7548 253.7634 240.9323 254.2455 261.4366 254.7277 279.2534 255.2098 294.4032 255.6919 307.9153 256.1740 318.3917 256.6561 328.9055 257.1382 342.4735 257.6204 360.5458 258.1025 378.4229 258.5846 395.6111 259.0667 412.0931 259.5488 426.0670 260.0309 437.8094 260.5131 446.3361 260.9952 450.9868 261.4773 452.5581 261.9594 448.0275 262.4415 435.6085 262.9236 416.0078 263.4058 398.0646 263.8879 383.4248 264.3700 367.9397 264.8521 347.2003 265.3342 319.2821 265.8163 293.0068 266.2985 270.4783 266.7806 250.9633 267.2627 229.0076 267.7448 203.3434 268.2269 178.2501 268.7090 156.7881 269.1912 138.9805 269.6733 123.9210 270.1554 112.3303 270.6375 103.1532 271.1196 92.15149 271.6017 78.20898 272.0839 65.42529 272.5660 57.03754 273.0481 53.40759 273.5302 51.55402 274.0123 52.17273 274.4944 53.76691 274.9766 51.20929 275.4587 43.13892 275.9408 36.21082 276.4229 35.65326 276.9050 42.10352 277.3871 46.14307 277.8693 46.34949 278.3514 44.74622 278.8335 46.06702 279.3156 50.77869 279.7977 55.71466 280.2798 58.94550 280.7620 60.38739 281.2441 62.43195 281.7262 65.17993 282.2083 68.66418 282.6904 73.13513 283.1725 78.66895 283.6547 83.99481 284.1368 87.53278 284.6189 89.65002 285.1010 95.49524 285.5831 105.9805 286.0652 117.8521 286.5474 126.3770 287.0295 131.6078 287.5116 136.0266 287.9937 140.2181 288.4758 144.3601 288.9579 149.9286 289.4401 157.3572 289.9222 164.2346 290.4043 166.8438 290.8864 165.5808 291.3685 164.6432 291.8506 166.6208 292.3328 170.3246 292.8149 171.7431 293.2970 170.7467 293.7791 167.8583 294.2612 162.9401 294.7433 156.5688 295.2255 151.3262 295.7076 149.0009 296.1897 147.8383 296.6718 143.8462 297.1539 137.1306 297.6360 130.7603 298.1182 127.2603 298.6003 126.1567 299.0824 126.2493 299.5645 127.6509 300.0466 129.6207 300.5287 131.9216 301.0109 134.2944 301.4930 134.8463 301.9751 130.1962 302.4572 123.1631 302.9393 118.6279 303.4214 117.7498 303.9036 119.3406 304.3857 123.6313 304.8678 129.7589 305.3499 134.5942 305.8320 135.8345 306.3141 134.8386 306.7963 132.9726 307.2784 130.1113 307.7605 127.3489 308.2426 125.6472 308.7247 124.7296 309.2068 123.9375 309.6890 123.4624 310.1711 122.6289 310.6532 121.3341 311.1353 119.9148 311.6174 116.1304 312.0995 107.1573 312.5817 95.10266 313.0638 83.25433 313.5459 71.43689 314.0280 61.24274 314.5101 54.27582 314.9922 50.86353 315.4744 47.42419 315.9565 42.06531 316.4386 35.88202 316.9207 30.21014 317.4028 26.07343 317.8849 21.93329 318.3671 16.96417 318.8492 11.17157 319.3313 5.904297 319.8134 1.066101 320.2955 2.817200 320.7776 5.267334 321.2598 5.301270 321.7419 4.918091 322.2240 4.443176 322.7061 3.901855 323.1882 3.364929 323.6703 3.269531 324.1525 2.909973 324.6346 1.921082 325.1167 0.7718510 325.5988 1.685242 326.0809 6.491333 326.5630 12.77356 327.0452 18.14667 327.5273 21.24866 328.0094 24.44751 328.4915 28.65009 328.9736 34.37073 329.4557 39.89337 329.9379 44.64771 330.4200 49.39661 330.9021 55.40540 331.3842 64.27747 331.8663 72.29462 332.3484 77.95276 332.8306 80.47662 333.3127 85.23499 333.7948 92.89624 334.2769 102.2120 334.7590 111.8752 335.2411 122.2625 335.7233 132.4116 336.2054 142.0129 336.6875 151.0555 337.1696 159.6311 337.6517 167.5418 338.1339 175.6002 338.6160 184.4982 339.0981 194.5360 339.5802 203.8877 340.0623 212.4117 340.5444 220.1511 341.0266 226.4208 341.5087 231.0221 341.9908 234.8134 342.4729 238.9012 342.9550 243.3351 343.4371 245.6674 343.9193 245.3666 344.4014 243.3365 344.8835 241.0720 345.3656 238.5140 345.8477 235.4814 346.3298 231.9785 346.8120 228.0181 347.2941 223.6224 347.7762 218.7286 348.2583 214.1207 348.7404 211.1699 349.2225 209.2264 349.7047 205.8588 350.1868 199.0406 350.6689 190.9961 351.1510 185.4875 351.6331 182.4448 352.1152 180.2717 352.5974 177.5211 353.0795 174.7621 353.5616 172.9927 354.0437 172.2894 354.5258 172.9218 355.0079 176.0076 355.4901 181.0159 355.9722 185.5682 356.4543 187.0625 356.9364 187.8928 357.4185 190.7509 357.9006 196.7673 358.3828 203.1241 358.8649 207.5759 359.3470 211.1345 359.8291 215.8722 360.3112 223.0863 360.7933 231.4501 361.2755 240.1041 361.7576 248.8354 362.2397 258.7910 362.7218 271.7645 363.2039 285.6985 363.6860 298.2995 364.1682 308.8229 364.6503 318.1334 365.1324 326.4655 365.6145 333.8795 366.0966 339.6110 366.5787 343.3532 367.0609 345.4990 367.5430 346.3004 368.0251 345.8104 368.5072 343.9210 368.9893 340.1261 369.4714 334.8820 369.9536 329.7502 370.4357 325.2151 370.9178 320.2596 371.3999 314.4417 371.8820 307.1831 372.3641 300.4061 372.8463 294.1158 373.3284 288.3770 373.8105 283.4466 374.2926 280.0450 374.7747 275.7029 375.2568 269.3862 375.7390 261.0308 376.2211 253.5550 376.7032 247.2593 377.1853 240.9993 377.6674 233.7329 378.1495 225.3996 378.6317 215.2028 379.1138 202.6392 379.5959 188.5445 380.0780 174.9532 380.5601 161.9822 381.0422 149.0624 381.5244 135.2886 382.0065 120.9621 382.4886 108.6210 382.9707 98.67438 383.4528 89.93848 383.9349 80.29156 384.4171 70.02802 384.8992 60.86127 385.3813 53.94098 385.8634 48.40698 386.3455 42.53748 386.8276 36.28729 387.3098 30.45087 387.7919 25.82098 388.2740 21.95959 388.7561 18.10327 389.2382 13.44885 389.7203 9.156982 390.2025 6.409363 390.6846 5.002869 391.1667 3.928223 391.6488 2.872620 392.1309 1.787292 392.6130 0.5267330 393.0952 1.233887 393.5773 2.449585 394.0594 2.072205 394.5415 0.8757930 395.0236 0.2982790 395.5057 1.445374 395.9879 2.691650 396.4700 3.229614 396.9521 2.808777 397.4342 2.913147 397.9163 4.579895 398.3984 6.479309 398.8806 7.398376 399.3627 5.764771 399.8448 4.866211 400.3269 5.444763 400.8090 7.261353 401.2911 8.496155 401.7733 9.280212 402.2554 9.356628 402.7375 8.452820 403.2196 5.956848 403.7017 3.961792 404.1838 2.410767 404.6660 1.440308 405.1481 1.667297 405.6302 3.626526 406.1123 4.789856 406.5944 3.888062 407.0765 1.052917 407.5587 0.5444340 408.0408 0.6210940 408.5229 0.5574950 409.0050 1.793945 409.4871 4.261169 409.9692 7.056030 410.4514 10.03711 410.9335 13.17560 411.4156 16.66418 411.8977 20.40979 412.3798 23.71704 412.8619 25.73315 413.3441 27.01776 413.8262 28.85327 414.3083 31.55914 414.7904 33.97919 415.2725 34.60571 415.7546 34.14221 416.2368 34.05743 416.7189 35.17719 417.2010 36.82019 417.6831 38.27014 418.1652 39.56525 418.6473 41.65820 419.1295 46.03552 419.6116 50.96167 420.0937 54.73798 420.5758 56.12549 421.0579 57.65173 421.5400 60.00555 422.0222 63.14935 422.5043 66.93091 422.9864 72.32190 423.4685 77.42169 423.9506 81.39368 424.4327 83.67920 424.9149 86.51868 425.3970 90.68054 425.8791 95.04688 426.3612 98.53558 426.8433 100.5998 427.3254 102.6870 427.8076 105.6828 428.2897 109.1128 428.7718 109.3953 429.2539 106.0567 429.7360 100.5362 430.2181 93.13086 430.7003 83.37030 431.1824 74.71088 431.6645 67.21045 432.1466 61.01709 432.6287 56.89728 433.1108 54.92517 433.5930 53.22333 434.0751 51.15063 434.5572 48.81354 435.0393 46.21558 435.5214 43.34320 436.0035 41.27307 436.4857 41.49139 436.9678 43.26495 437.4499 44.97308 437.9320 46.56934 438.4141 47.34644 438.8962 45.68665 439.3784 42.40924 439.8605 39.92822 440.3426 39.73773 440.8247 40.76270 441.3068 42.40332 441.7889 44.66144 442.2711 46.57990 442.7532 47.10828 443.2353 47.27051 443.7174 48.11261 444.1995 50.07617 444.6816 52.58905 445.1638 55.98456 445.6459 59.95355 446.1280 63.23499 446.6101 66.14966 447.0922 67.89844 447.5743 67.82172 448.0565 64.60999 448.5386 62.92651 449.0207 63.69934 449.5028 65.42499 449.9849 66.14136 450.4670 65.48853 450.9492 64.56555 451.4313 63.60571 451.9134 62.71844 452.3955 62.06372 452.8776 61.71594 453.3597 61.10144 453.8419 59.55957 454.3240 57.18567 454.8061 56.00116 455.2882 56.38446 455.7703 57.22266 456.2524 56.90338 456.7346 55.63098 457.2167 54.46814 457.6988 53.97321 458.1809 53.58710 458.6630 52.59436 459.1451 51.00861 459.6273 48.59979 460.1094 44.51453 460.5915 39.84070 461.0736 36.02356 461.5557 33.41089 462.0378 31.39563 462.5200 29.88428 463.0021 28.56921 463.4842 26.90063 463.9663 24.29895 464.4484 21.89197 464.9305 20.24677 465.4127 19.31500 465.8948 18.90649 466.3769 20.20038 466.8590 21.36005 467.3411 20.99243 467.8232 17.00446 468.3054 14.04492 468.7875 12.83459 469.2696 12.65710 469.7517 11.67401 470.2338 9.323120 470.7159 7.199890 471.1981 5.981140 471.6802 5.716248 472.1623 4.886108 472.6444 3.220825 473.1265 1.718140 473.6086 1.727539 474.0908 3.211609 474.5729 4.021240 475.0550 3.708069 475.5371 2.613403 476.0192 0.7081300 476.5013 1.780090 476.9835 3.004456 477.4656 0.1691280 477.9477 3.948853 478.4298 4.035461 478.9119 0.2467650 479.3940 4.235229 479.8762 3.918884 480.3583 1.202942 480.8404 1.401062 481.3225 3.106323 481.8046 4.665161 482.2867 6.355713 482.7689 8.206238 483.2510 10.27307 483.7331 12.87671 484.2152 15.47949 484.6973 17.58600 485.1794 18.85114 485.6616 21.34351 486.1437 26.27881 486.6258 31.88147 487.1079 36.85010 487.5900 40.87170 488.0721 44.81812 488.5543 48.73883 489.0364 52.62421 489.5185 56.27094 490.0006 59.35254 490.4827 63.09137 490.9648 68.25409 491.4470 74.75812 491.9291 80.57770 492.4112 85.60742 492.8933 90.30609 493.3754 95.23914 493.8575 100.2926 494.3397 104.7859 494.8218 108.3638 495.3039 111.6694 495.7860 115.5999 496.2681 119.9808 496.7502 124.1819 497.2324 128.2794 497.7145 131.8323 498.1966 134.6471 498.6787 136.7306 499.1608 137.3947 499.6429 135.5933 500.1251 132.5698 500.6072 129.3429 501.0893 125.7871 501.5714 122.5601 502.0535 120.4818 502.5356 118.7809 503.0178 115.6937 503.4999 109.5982 503.9820 103.6546 504.4641 98.64032 504.9462 94.57300 505.4283 91.01410 505.9105 88.16211 506.3926 85.58661 506.8747 82.87567 507.3568 79.93463 507.8389 77.61267 508.3210 76.04340 508.8032 75.10938 509.2853 74.53210 509.7674 74.33203 510.2495 74.96057 510.7316 77.16797 511.2137 80.07251 511.6959 81.78717 512.1780 82.34174 512.6601 82.43036 513.1422 81.74103 513.6243 81.19775 514.1064 82.15027 514.5886 85.13208 515.0707 88.52448 515.5528 91.28528 516.0349 93.83868 516.5170 96.83575 516.9991 100.8660 517.4813 105.0072 517.9634 109.0560 518.4455 113.0046 518.9276 116.8014 519.4097 119.8001 519.8918 123.1957 520.3740 127.4036 520.8561 132.4900 521.3382 138.3002 521.8203 145.2570 522.3024 152.4240 522.7845 158.5835 523.2667 163.4029 523.7488 169.0536 524.2309 176.0710 524.7130 183.9829 525.1951 191.8381 525.6772 199.6659 526.1594 207.3677 526.6415 215.1053 527.1236 222.7452 527.6057 229.8055 528.0878 236.2517 528.5699 242.5725 529.0521 249.0359 529.5342 255.5968 530.0163 262.1401 530.4984 268.3800 530.9805 274.9820 531.4626 282.3869 531.9448 290.3549 532.4269 298.3907 532.9090 307.0506 533.3911 315.1223 533.8732 321.9168 534.3553 327.2731 534.8375 333.3958 535.3196 340.8613 535.8017 348.5376 536.2838 355.8434 536.7659 362.8679 537.2480 369.2755 537.7302 374.9290 538.2123 380.2209 538.6944 385.5380 539.1765 390.9407 539.6586 396.2837 540.1407 401.5775 540.6229 406.6938 541.1050 411.1377 541.5871 414.9559 542.0692 418.3746 542.5513 421.9698 543.0334 425.2656 543.5156 427.3335 543.9977 428.0645 544.4798 428.3342 544.9619 428.7393 545.4440 429.0845 545.9261 429.1025 546.4083 428.1460 546.8904 427.6088 547.3725 429.2012 547.8546 431.4093 548.3367 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