#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:41:10 +0300 (Thu, 07 Jun 2018) $ #$Revision: 920 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000393.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_1000393 loop_ _publ_author_name 'Meneghinello, E.' 'Alberti, A.' 'Cruciani, G.' 'Sacerdoti, M.' 'McIntyre, G.' 'Ciambelli, P.' 'Rapascciuolo, M. T.' _publ_section_title ; Single crystal neutron diffraction study of the natural zeolite barrerite in its ND4-exchanged form ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 1123 _journal_page_last 1129 _journal_volume 12 _journal_year 2000 _chemical_compound_source R050135 _chemical_formula_sum 'Al1.876 Ba0.002 Ca0.162 H34 K0.03 Mg0.047 N1.315 Na0.106 O22.52 Si7.123' _chemical_name_mineral Barrerite _space_group_IT_number 69 _symmetry_space_group_name_Hall '-F 2 2' _symmetry_space_group_name_H-M 'F m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.601 _cell_length_b 18.232 _cell_length_c 17.810 _cell_volume 4416.407 _exptl_crystal_density_diffrn 2.031 _cod_original_formula_sum '(Si7.123 Al1.876) O22.52 Na.106 K.03 Mg.047 Ca.162 Ba.002 N1.315 H34' _cod_database_code 9005461 _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 R050135.rod _rod_data_source.block 3500000 _rod_database.code 1000393 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 9005461 COD http://www.crystallography.net/cod/9005461.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 191.2723 0.0000000E+00 191.7544 0.5626680 192.2365 1.4404000E-02 192.7187 0.2646030 193.2008 1.415527 193.6829 2.163055 194.1650 2.054306 194.6471 1.432648 195.1292 1.090637 195.6114 0.9187470 196.0935 0.8903200 196.5756 1.061630 197.0577 1.500122 197.5398 1.875046 198.0219 1.857697 198.5041 1.456818 198.9862 1.350800 199.4683 1.613968 199.9504 2.144852 200.4325 2.983505 200.9146 3.893219 201.3968 4.218338 201.8789 3.677002 202.3610 2.446960 202.8431 1.441605 203.3252 0.6267550 203.8073 6.5002002E-02 204.2895 5.4230001E-02 204.7716 0.4199370 205.2537 0.8999480 205.7358 1.295044 206.2179 1.597763 206.7000 1.722809 207.1822 1.955948 207.6643 2.259949 208.1464 1.883636 208.6285 0.7642520 209.1106 0.1572110 209.5927 0.5402830 210.0749 1.793060 210.5570 2.351166 211.0391 2.107224 211.5212 1.567245 212.0033 1.156219 212.4854 0.8540800 212.9676 0.6679380 213.4497 0.6853940 213.9318 0.8629910 214.4139 0.9187620 214.8960 1.093018 215.3781 1.336929 215.8603 1.577988 216.3424 1.849686 216.8245 1.896881 217.3066 1.592010 217.7887 0.9399260 218.2708 0.5376130 218.7529 0.4665830 219.2351 0.5321960 219.7172 0.5219420 220.1993 0.3704070 220.6814 0.3306120 221.1635 0.5511780 221.6456 1.040741 222.1278 1.074707 222.6099 0.3963620 223.0920 0.4332120 223.5741 0.8166500 224.0562 0.6202850 224.5383 0.2913670 225.0205 0.1642760 225.5026 0.7519840 225.9847 1.028549 226.4668 0.8741000 226.9489 0.5338900 227.4310 0.2435300 227.9132 4.4112999E-02 228.3953 0.1891020 228.8774 0.1331790 229.3595 0.1313630 229.8416 0.3843990 230.3237 0.6633300 230.8059 0.8976140 231.2880 1.003342 231.7701 0.8984530 232.2522 0.8358150 232.7343 0.8955690 233.2164 1.086685 233.6986 1.145676 234.1807 1.042114 234.6628 0.8361970 235.1449 0.5284730 235.6270 0.1365200 236.1091 0.3753050 236.5913 0.1530000 237.0734 1.476608 237.5555 2.203949 238.0376 2.066177 238.5197 1.605042 239.0018 1.304855 239.4840 1.144638 239.9661 1.188736 240.4482 1.467819 240.9303 1.981110 241.4124 2.636322 241.8945 3.642136 242.3767 4.571457 242.8588 4.987869 243.3409 4.551483 243.8230 4.251495 244.3051 4.261093 244.7872 4.571411 245.2694 4.917450 245.7515 5.377792 246.2336 5.783386 246.7157 5.958450 247.1978 5.688477 247.6799 5.626205 248.1621 5.931702 248.6442 6.576218 249.1263 7.199265 249.6084 7.736145 250.0905 8.156754 250.5726 8.376785 251.0548 8.087021 251.5369 8.293442 252.0190 9.392227 252.5011 11.22560 252.9832 12.26712 253.4653 12.19232 253.9475 11.78015 254.4296 11.53967 254.9117 11.45071 255.3938 11.60219 255.8759 12.14951 256.3580 12.97346 256.8401 13.30249 257.3223 12.84216 257.8044 12.34644 258.2865 12.35423 258.7686 13.13466 259.2507 13.70517 259.7328 13.92009 260.2150 13.85992 260.6971 13.85852 261.1792 13.90414 261.6613 14.03612 262.1434 14.30310 262.6255 14.76453 263.1077 15.19522 263.5898 15.51836 264.0719 15.72157 264.5540 16.36513 265.0361 16.89062 265.5182 17.30255 266.0004 17.27161 266.4825 17.79803 266.9646 18.08774 267.4467 18.37146 267.9288 18.97986 268.4109 19.00623 268.8931 19.60843 269.3752 19.97575 269.8573 20.44434 270.3394 20.68098 270.8215 20.98531 271.3036 20.92014 271.7858 21.08987 272.2679 21.95142 272.7500 23.78117 273.2321 25.30659 273.7142 25.76128 274.1964 24.96527 274.6785 24.75024 275.1606 25.26498 275.6427 26.13594 276.1248 26.73026 276.6069 26.99887 277.0891 27.28006 277.5712 27.79314 278.0533 28.55550 278.5354 28.93443 279.0175 28.86475 279.4996 28.54887 279.9818 28.10066 280.4639 27.45329 280.9460 27.24440 281.4281 28.04401 281.9102 29.71791 282.3923 30.28629 282.8745 29.52541 283.3566 28.40770 283.8387 28.10019 284.3208 28.59848 284.8029 29.06477 285.2850 29.31691 285.7672 29.34012 286.2493 28.90292 286.7314 27.95895 287.2135 27.10161 287.6956 27.06467 288.1777 27.77356 288.6599 28.22771 289.1420 28.20134 289.6241 27.77081 290.1062 26.96823 290.5883 25.75104 291.0704 24.75864 291.5526 24.61879 292.0347 25.20805 292.5168 25.88147 292.9989 26.60228 293.4810 27.16214 293.9631 27.11163 294.4453 26.50996 294.9274 25.86173 295.4095 25.59797 295.8916 25.58586 296.3737 25.39874 296.8558 24.90955 297.3380 24.33717 297.8201 24.01901 298.3022 23.90853 298.7843 23.77878 299.2664 23.52162 299.7485 23.20787 300.2307 22.90587 300.7128 22.62097 301.1949 22.35420 301.6770 22.18403 302.1591 22.05379 302.6412 21.77020 303.1234 20.83354 303.6055 19.82759 304.0876 19.79488 304.5697 20.92439 305.0518 22.04446 305.5339 21.79111 306.0161 20.72432 306.4982 20.01582 306.9803 20.61691 307.4624 21.58510 307.9445 21.90697 308.4266 21.54941 308.9088 21.08052 309.3909 20.83110 309.8730 20.74179 310.3551 20.72560 310.8372 20.78745 311.3193 20.88194 311.8015 21.04802 312.2836 21.26488 312.7657 21.31865 313.2478 20.96773 313.7299 20.44983 314.2120 19.97510 314.6942 19.40836 315.1763 19.13939 315.6584 19.66582 316.1405 20.75966 316.6226 21.51532 317.1047 21.46735 317.5869 20.98615 318.0690 20.29630 318.5511 19.32439 319.0332 18.36702 319.5153 17.46024 319.9974 16.64555 320.4796 16.03008 320.9617 15.78250 321.4438 15.62695 321.9259 15.47600 322.4080 15.39458 322.8901 15.08632 323.3723 14.14359 323.8544 13.01517 324.3365 12.33946 324.8186 12.69356 325.3007 13.09732 325.7828 13.42175 326.2650 13.76721 326.7471 13.38634 327.2292 11.27588 327.7113 8.826721 328.1934 7.358902 328.6755 8.021942 329.1577 8.529861 329.6398 8.575073 330.1219 8.159561 330.6040 7.503662 331.0861 6.101776 331.5682 4.849167 332.0504 4.374146 332.5325 5.410416 333.0146 6.061325 333.4967 6.153091 333.9788 5.748169 334.4609 5.110657 334.9431 4.053940 335.4252 3.019119 335.9073 2.247498 336.3894 1.824890 336.8715 1.440231 337.3536 1.133408 337.8358 0.8368380 338.3179 0.3948970 338.8000 0.2124330 339.2821 0.8950200 339.7642 1.703003 340.2463 2.677414 340.7284 3.246292 341.2105 3.346207 341.6927 3.143188 342.1748 2.734299 342.6569 2.059219 343.1390 1.684402 343.6211 1.937653 344.1032 2.674469 344.5854 2.913513 345.0675 2.585205 345.5496 2.166260 346.0317 2.137329 346.5138 2.466873 346.9959 2.777313 347.4781 2.956024 347.9602 3.100555 348.4423 3.480911 348.9244 4.087433 349.4065 4.659973 349.8886 5.093643 350.3708 5.351959 350.8529 5.269623 351.3350 4.750275 351.8171 4.093628 352.2992 3.631439 352.7813 3.358948 353.2635 3.242264 353.7456 3.477844 354.2277 3.776855 354.7098 3.741821 355.1919 3.347610 355.6740 2.666733 356.1562 1.465256 356.6383 6.3812003E-02 357.1204 0.9985660 357.6025 0.9692380 358.0846 0.8841090 358.5667 1.783188 359.0489 3.583603 359.5310 5.123703 360.0131 5.333282 360.4952 5.109100 360.9773 5.370956 361.4594 6.788361 361.9416 8.211868 362.4237 9.037201 362.9058 9.431259 363.3879 9.918884 363.8700 10.46100 364.3521 11.32373 364.8343 12.72490 365.3164 14.97945 365.7985 17.11098 366.2806 18.73465 366.7627 20.13716 367.2448 21.74794 367.7270 23.84181 368.2091 25.97672 368.6912 28.10995 369.1733 30.27698 369.6554 32.10498 370.1375 33.10971 370.6197 34.02849 371.1018 35.50377 371.5839 37.78841 372.0660 40.29437 372.5481 43.01808 373.0302 45.90907 373.5124 48.73206 373.9945 51.63605 374.4766 54.26839 374.9587 56.39619 375.4408 57.81610 375.9229 59.28799 376.4051 60.74931 376.8872 62.36859 377.3693 64.58885 377.8514 67.55513 378.3335 70.65770 378.8156 73.65030 379.2978 76.56300 379.7799 79.31798 380.2620 81.86267 380.7441 84.49249 381.2262 87.64087 381.7083 91.27859 382.1905 95.01732 382.6726 98.81499 383.1547 102.5710 383.6368 105.6890 384.1189 108.1835 384.6010 110.8420 385.0832 114.4603 385.5653 118.7403 386.0474 122.8992 386.5295 126.6825 387.0116 130.4505 387.4937 134.7202 387.9759 139.4063 388.4580 144.2591 388.9401 149.1516 389.4222 154.1288 389.9043 159.1147 390.3864 164.1213 390.8686 169.5765 391.3507 175.8701 391.8328 182.8354 392.3149 190.1589 392.7970 197.8273 393.2791 205.6240 393.7613 213.3390 394.2434 221.0726 394.7255 229.0109 395.2076 237.4141 395.6897 245.9599 396.1718 254.4182 396.6540 262.8008 397.1361 270.9687 397.6182 278.4368 398.1003 285.6483 398.5824 293.6576 399.0645 303.6248 399.5467 313.5864 400.0288 322.7417 400.5109 330.6619 400.9930 339.2674 401.4751 349.0320 401.9572 359.1738 402.4394 368.9880 402.9215 378.5561 403.4036 387.7767 403.8857 396.6914 404.3678 405.2808 404.8499 413.1482 405.3321 420.4016 405.8142 426.9170 406.2963 432.4594 406.7784 436.9512 407.2605 441.1313 407.7426 445.3119 408.2248 448.8834 408.7069 450.6849 409.1890 450.6700 409.6711 449.3481 410.1532 446.7668 410.6353 442.9793 411.1175 438.2734 411.5996 432.6310 412.0817 426.2909 412.5638 419.5010 413.0459 412.3348 413.5280 404.5774 414.0102 396.2489 414.4923 387.2517 414.9744 377.0009 415.4565 365.6262 415.9386 354.1408 416.4207 343.0995 416.9029 332.2196 417.3850 321.0217 417.8671 309.2143 418.3492 297.7147 418.8313 287.2485 419.3134 277.4358 419.7956 267.4822 420.2777 256.4352 420.7598 245.7304 421.2419 235.9670 421.7240 227.1709 422.2061 218.6538 422.6883 210.2304 423.1704 201.9015 423.6525 193.5221 424.1346 184.5271 424.6167 176.2664 425.0988 169.4730 425.5810 163.6686 426.0631 157.6190 426.5452 151.1845 427.0273 144.6783 427.5094 138.0711 427.9915 131.3224 428.4737 124.8474 428.9558 118.5105 429.4379 112.5969 429.9200 107.5105 430.4021 103.6018 430.8842 99.48395 431.3664 94.83417 431.8485 89.85406 432.3306 85.38687 432.8127 81.51640 433.2948 77.76245 433.7769 73.67105 434.2591 69.30013 434.7412 65.60497 435.2233 62.71207 435.7054 60.24341 436.1875 57.60143 436.6696 54.86078 437.1518 52.49928 437.6339 50.93480 438.1160 49.69464 438.5981 47.70264 439.0802 45.06248 439.5623 42.95128 440.0444 43.10857 440.5266 44.02039 441.0087 43.48715 441.4908 40.50079 441.9729 37.41422 442.4550 35.95750 442.9371 35.58121 443.4193 35.20314 443.9014 34.05682 444.3835 33.05969 444.8656 32.83553 445.3477 33.45152 445.8298 33.92046 446.3120 33.65263 446.7941 33.30762 447.2762 33.40204 447.7583 34.15767 448.2404 35.16745 448.7225 36.71844 449.2047 38.51991 449.6868 39.63693 450.1689 39.43604 450.6510 39.40910 451.1331 40.14111 451.6152 41.78105 452.0974 43.28592 452.5795 44.60579 453.0616 45.87068 453.5437 47.30113 454.0258 48.93910 454.5079 50.36702 454.9901 51.44034 455.4722 52.28801 455.9543 53.39143 456.4364 54.76178 456.9185 55.93529 457.4006 56.63008 457.8828 56.89885 458.3649 56.83409 458.8470 56.39627 459.3291 55.94154 459.8112 56.06537 460.2933 56.47234 460.7755 56.48964 461.2576 55.68944 461.7397 54.55576 462.2218 53.74927 462.7039 53.09160 463.1860 51.78868 463.6682 48.70499 464.1503 45.21413 464.6324 42.51068 465.1145 41.00957 465.5966 39.35818 466.0787 36.85184 466.5609 33.99905 467.0430 31.49577 467.5251 29.95459 468.0072 28.29768 468.4893 26.04787 468.9714 23.25482 469.4536 21.13347 469.9357 19.99207 470.4178 19.23636 470.8999 18.59946 471.3820 18.12181 471.8641 17.55421 472.3463 16.74075 472.8284 16.00011 473.3105 15.80400 473.7926 16.20628 474.2747 16.88731 474.7568 17.78093 475.2390 18.89059 475.7211 20.08769 476.2032 21.33553 476.6853 22.92053 477.1674 25.26060 477.6495 28.15089 478.1317 31.00175 478.6138 33.76147 479.0959 36.58028 479.5780 39.31364 480.0601 42.05510 480.5422 45.10631 481.0244 48.61809 481.5065 52.58426 481.9886 57.13725 482.4707 62.22542 482.9528 67.32582 483.4349 71.88878 483.9171 76.68604 484.3992 82.23872 484.8813 88.82080 485.3634 95.78706 485.8455 103.2106 486.3276 110.8308 486.8098 118.2159 487.2919 124.7543 487.7740 131.7014 488.2561 139.0982 488.7382 147.0297 489.2203 155.7120 489.7025 165.4090 490.1846 175.1874 490.6667 184.3775 491.1488 192.6781 491.6309 202.0747 492.1130 213.1624 492.5952 224.4114 493.0773 233.7715 493.5594 241.2870 494.0415 248.5523 494.5236 256.5535 495.0057 264.4603 495.4879 270.7159 495.9700 275.2890 496.4521 278.1192 496.9342 279.0398 497.4163 278.2277 497.8984 276.0856 498.3806 272.7720 498.8627 267.5683 499.3448 259.0991 499.8269 248.5087 500.3090 237.4678 500.7911 226.6873 501.2733 215.5217 501.7554 203.4624 502.2375 190.6529 502.7196 177.7225 503.2017 164.0257 503.6838 150.6947 504.1660 138.4188 504.6481 127.0455 505.1302 116.5212 505.6123 107.2155 506.0944 98.48481 506.5765 89.62880 507.0587 80.14356 507.5408 71.93624 508.0229 65.47240 508.5050 60.41214 508.9871 55.20062 509.4692 49.76409 509.9514 44.68233 510.4335 40.32483 510.9156 36.59122 511.3977 33.17793 511.8798 30.06859 512.3619 27.24557 512.8441 24.72430 513.3262 22.43568 513.8083 20.21697 514.2904 18.00402 514.7725 15.87392 515.2546 13.85802 515.7368 11.99345 516.2189 10.30685 516.7010 8.764595 517.1831 7.438965 517.6652 6.447006 518.1473 5.805466 518.6295 5.135681 519.1116 4.364662 519.5937 3.500328 520.0758 2.560272 520.5579 1.005142 521.0400 0.1137310 521.5222 0.3018420 522.0043 0.9778980 522.4864 1.003883 522.9685 9.2470003E-03 523.4506 0.7747880 523.9327 0.8783190 524.4149 0.4367520 524.8970 0.4551240 525.3791 1.020744 525.8612 1.606956 526.3433 1.730400 526.8254 1.504494 527.3076 1.625580 527.7897 2.216034 528.2718 2.881310 528.7539 3.184097 529.2360 3.212128 529.7181 3.189293 530.2003 3.172440 530.6824 3.163521 531.1645 3.158936 531.6466 3.161346 532.1287 3.209457 532.6108 3.494415 533.0930 3.695007 533.5751 3.572418 534.0572 3.022270 534.5393 2.566376 535.0214 2.124207 535.5035 1.924828 535.9857 2.198563 536.4678 3.702766 536.9499 4.474838 537.4320 4.128685 537.9141 3.090317 538.3962 2.372406 538.8784 2.055290 539.3605 1.790245 539.8426 1.400955 540.3247 0.9435880 540.8068 0.8668210 541.2889 1.199593 541.7711 1.587486 542.2532 1.750702 542.7353 1.730499 543.2174 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