#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:40:16 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1212 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000626.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_1000626 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 helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _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 1000626 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 196.2582 0.0000000E+00 196.7403 8.8019997E-02 197.2225 0.7352750 197.7046 1.379784 198.1867 1.431534 198.6688 0.6937560 199.1509 3.6392000E-02 199.6330 3.0951999E-02 200.1152 0.3676760 200.5973 0.8846590 201.0794 1.439316 201.5615 1.876625 202.0436 1.955772 202.5257 1.612938 203.0079 1.185791 203.4900 0.7956160 203.9721 0.7051090 204.4542 1.053680 204.9363 1.135147 205.4184 1.196175 205.9006 1.304031 206.3827 1.601662 206.8648 1.938660 207.3469 2.010399 207.8290 2.038452 208.3111 2.070190 208.7933 2.156555 209.2754 2.228523 209.7575 2.062225 210.2396 1.509224 210.7217 0.9395290 211.2038 0.3314290 211.6860 0.1935960 212.1681 0.4767150 212.6502 0.4137880 213.1323 6.3583001E-02 213.6144 0.3246310 214.0965 1.001457 214.5787 1.378624 215.0608 1.173935 215.5429 0.6579210 216.0250 0.1612780 216.5071 0.1381840 216.9892 0.2370380 217.4713 0.1172180 217.9535 0.6042020 218.4356 1.148491 218.9177 1.275772 219.3998 1.170761 219.8819 1.119255 220.3640 1.291031 220.8462 1.647285 221.3283 1.931709 221.8104 2.129723 222.2925 2.277245 222.7746 2.321526 223.2567 2.323959 223.7389 2.381523 224.2210 2.546219 224.7031 2.814621 225.1852 3.176270 225.6673 3.965759 226.1494 4.469048 226.6316 4.293465 227.1137 3.673203 227.5958 3.101746 228.0779 2.825012 228.5600 2.807533 229.0421 2.910004 229.5243 3.200157 230.0064 3.499420 230.4885 3.740761 230.9706 3.937584 231.4527 4.119553 231.9348 4.275665 232.4170 4.454605 232.8991 4.794968 233.3812 5.448425 233.8633 5.974632 234.3454 6.041870 234.8275 5.752518 235.3097 5.535393 235.7918 5.568817 236.2739 5.770111 236.7560 5.974831 237.2381 6.187538 237.7202 6.391151 238.2024 6.557640 238.6845 6.696678 239.1666 6.864380 239.6487 7.052681 240.1308 7.309067 240.6129 7.742508 241.0951 8.402908 241.5772 8.935173 242.0593 8.951691 242.5414 8.494736 243.0235 8.219063 243.5056 8.299538 243.9878 8.632919 244.4699 9.209785 244.9520 10.02500 245.4341 10.75642 245.9162 11.10689 246.3983 11.07796 246.8805 10.98184 247.3626 10.59023 247.8447 10.41384 248.3268 10.90298 248.8089 11.99931 249.2910 13.14625 249.7732 13.83050 250.2553 14.03573 250.7374 14.26691 251.2195 14.75967 251.7016 15.09019 252.1837 14.91893 252.6659 14.35265 253.1480 13.82364 253.6301 13.75771 254.1122 14.19679 254.5943 14.55209 255.0764 14.50665 255.5586 14.67858 256.0407 15.60312 256.5228 16.99795 257.0049 18.06297 257.4870 17.97683 257.9691 16.70599 258.4513 16.17082 258.9334 17.27365 259.4155 18.32655 259.8976 18.87383 260.3797 19.00477 260.8618 18.97948 261.3440 18.95617 261.8261 18.93973 262.3082 19.10076 262.7903 19.68913 263.2724 20.22209 263.7545 20.48248 264.2367 20.62198 264.7188 20.94727 265.2009 21.69055 265.6830 22.76791 266.1651 23.46628 266.6472 23.24222 267.1294 23.20602 267.6115 23.75050 268.0936 24.55630 268.5757 25.06482 269.0578 24.93742 269.5399 24.39539 270.0221 24.47079 270.5042 26.16274 270.9863 27.43037 271.4684 27.70890 271.9505 27.53292 272.4326 27.59574 272.9148 28.22182 273.3969 29.21719 273.8790 30.03755 274.3611 30.66242 274.8432 31.09618 275.3253 31.20859 275.8075 31.19267 276.2896 31.21194 276.7717 31.33504 277.2538 31.58030 277.7359 31.99606 278.2180 32.95274 278.7002 33.50296 279.1823 33.48612 279.6644 33.13956 280.1465 32.53351 280.6286 31.72395 281.1107 31.02688 281.5929 30.93053 282.0750 31.76775 282.5571 32.26765 283.0392 32.32735 283.5213 32.10766 284.0034 31.62204 284.4856 30.93356 284.9677 30.37954 285.4498 30.41311 285.9319 31.20853 286.4140 31.26692 286.8961 29.86688 287.3783 28.28918 287.8604 27.45997 288.3425 27.40102 288.8246 27.57333 289.3067 27.54558 289.7888 27.30335 290.2710 27.14207 290.7531 27.28207 291.2352 27.25962 291.7173 26.65245 292.1994 25.57953 292.6815 24.59920 293.1637 24.10593 293.6458 24.04483 294.1279 23.89439 294.6100 23.72077 295.0921 23.37585 295.5742 22.64616 296.0564 21.66119 296.5385 20.79916 297.0206 20.27041 297.5027 19.96564 297.9848 19.52470 298.4669 18.82739 298.9491 18.23982 299.4312 17.98493 299.9133 17.90536 300.3954 17.65729 300.8775 17.08086 301.3596 16.40318 301.8418 16.16068 302.3239 16.56921 302.8060 16.54200 303.2881 15.38591 303.7702 13.78849 304.2523 12.77132 304.7345 12.60459 305.2166 12.76567 305.6987 12.58006 306.1808 12.00493 306.6629 11.65771 307.1451 11.86661 307.6272 12.21074 308.1093 12.20902 308.5914 11.80212 309.0735 11.33868 309.5556 11.17672 310.0378 11.28888 310.5199 11.12756 311.0020 10.36822 311.4841 9.552002 311.9662 9.136833 312.4483 9.099762 312.9305 9.067696 313.4126 8.783913 313.8947 8.310814 314.3768 7.963333 314.8589 7.871956 315.3410 7.766991 315.8232 7.439056 316.3053 6.962227 316.7874 6.626190 317.2695 6.618515 317.7516 6.764030 318.2337 6.602180 318.7159 5.960999 319.1980 5.450958 319.6801 5.404526 320.1622 5.633583 320.6443 5.780800 321.1264 5.742783 321.6086 5.566841 322.0907 5.276192 322.5728 4.845749 323.0549 4.502502 323.5370 4.238701 324.0191 4.111763 324.5013 4.334419 324.9834 4.969803 325.4655 5.478844 325.9476 5.182266 326.4297 4.074310 326.9118 3.350967 327.3940 3.378998 327.8761 3.640182 328.3582 3.767479 328.8403 3.733238 329.3224 3.562607 329.8045 3.245499 330.2867 2.796333 330.7688 2.354881 331.2509 1.788963 331.7330 1.356659 332.2151 1.234856 332.6972 1.362686 333.1794 1.580925 333.6615 1.867065 334.1436 2.121590 334.6257 2.047386 335.1078 1.537605 335.5899 0.9944530 336.0721 0.4965440 336.5542 4.7874000E-02 337.0363 0.3084180 337.5184 0.5471340 338.0005 0.7931060 338.4826 1.316391 338.9648 2.274963 339.4469 2.790031 339.9290 2.403389 340.4111 1.729996 340.8932 1.279701 341.3753 1.143784 341.8574 1.354576 342.3395 2.065315 342.8217 3.332489 343.3038 4.008980 343.7859 3.712044 344.2680 3.188858 344.7501 2.760216 345.2322 2.468727 345.7144 2.369049 346.1965 2.524345 346.6786 2.885712 347.1607 3.165604 347.6428 3.491714 348.1249 3.614563 348.6071 3.383255 349.0892 2.917969 349.5713 2.350746 350.0534 1.710609 350.5355 1.156456 351.0176 1.029823 351.4998 1.672493 351.9819 2.103088 352.4640 2.248222 352.9461 2.173309 353.4282 1.892166 353.9103 1.423119 354.3925 0.8583910 354.8746 0.2768400 355.3567 0.3574300 355.8388 0.7782140 356.3209 0.7798840 356.8030 0.7826840 357.2852 1.050980 357.7673 1.529564 358.2494 1.967651 358.7315 2.157944 359.2136 2.154282 359.6957 2.498955 360.1779 3.637848 360.6600 4.584908 361.1421 5.019997 361.6242 5.182274 362.1063 5.368973 362.5884 5.706680 363.0706 6.209801 363.5527 6.905396 364.0348 7.865608 364.5169 8.943710 364.9990 10.27214 365.4811 11.61480 365.9633 12.82209 366.4454 13.85703 366.9275 14.74773 367.4096 15.51304 367.8917 16.11533 368.3738 16.78364 368.8560 17.32478 369.3381 18.11178 369.8202 19.49844 370.3023 21.25739 370.7844 22.84573 371.2665 23.87038 371.7487 24.47726 372.2308 25.51789 372.7129 27.36007 373.1950 29.17323 373.6771 30.72136 374.1592 32.21200 374.6414 33.90096 375.1235 35.87871 375.6056 37.93803 376.0877 39.68521 376.5698 40.98485 377.0519 42.37897 377.5341 43.86499 378.0162 45.48521 378.4983 47.26767 378.9804 49.21255 379.4625 51.31570 379.9446 53.61110 380.4268 56.08868 380.9089 58.53815 381.3910 60.88192 381.8731 63.29539 382.3552 65.76370 382.8373 68.33906 383.3195 71.12116 383.8016 74.17171 384.2837 77.41198 384.7658 80.74958 385.2479 84.21591 385.7300 87.62628 386.2122 90.74686 386.6943 93.86177 387.1764 97.15128 387.6585 100.6560 388.1406 104.3666 388.6227 108.3847 389.1049 112.6807 389.5870 116.6419 390.0691 119.8129 390.5512 123.1715 391.0333 127.4904 391.5154 132.5981 391.9976 137.9009 392.4797 143.2256 392.9618 148.5236 393.4439 153.6887 393.9260 158.7193 394.4081 163.7143 394.8903 168.7263 395.3724 173.7547 395.8545 178.8300 396.3366 184.0433 396.8187 189.1240 397.3008 193.5880 397.7830 197.7428 398.2651 202.9922 398.7472 210.0444 399.2293 217.7851 399.7114 224.4539 400.1935 229.9887 400.6757 235.5880 401.1578 242.1313 401.6399 248.7758 402.1220 254.2443 402.6041 258.3853 403.0862 262.1092 403.5684 266.1768 404.0505 270.4673 404.5326 274.0801 405.0147 276.6383 405.4968 278.9148 405.9789 281.4339 406.4611 284.0049 406.9432 286.2284 407.4253 288.0275 407.9074 289.0977 408.3895 288.6407 408.8716 285.7330 409.3538 282.9299 409.8359 280.8276 410.3180 278.6693 410.8001 275.8362 411.2822 272.2333 411.7643 268.0400 412.2465 263.4767 412.7286 258.5535 413.2107 252.7612 413.6928 245.4315 414.1749 238.0267 414.6570 231.1082 415.1392 224.4313 415.6213 217.5952 416.1034 210.3883 416.5855 202.8786 417.0676 195.2117 417.5497 187.1248 418.0319 179.3564 418.5140 171.8320 418.9961 164.6812 419.4782 158.0891 419.9603 152.0424 420.4424 146.2065 420.9246 140.1507 421.4067 133.8199 421.8888 128.3304 422.3709 124.5405 422.8530 120.5912 423.3351 115.7558 423.8173 110.3452 424.2994 104.7749 424.7815 99.14788 425.2636 93.71958 425.7457 89.07497 426.2278 85.31020 426.7100 81.82632 427.1921 78.62331 427.6742 75.54680 428.1563 72.48120 428.6384 69.40899 429.1205 66.44798 429.6027 63.66364 430.0848 61.05895 430.5669 58.59953 431.0490 56.27945 431.5311 54.11394 432.0132 52.24336 432.4954 50.52406 432.9775 48.67771 433.4596 46.44625 433.9417 44.27247 434.4238 42.65936 434.9059 41.51238 435.3881 40.24484 435.8702 38.51523 436.3523 36.73799 436.8344 35.73245 437.3165 35.60437 437.7986 35.38065 438.2808 34.76586 438.7629 33.95020 439.2450 33.03015 439.7271 32.05235 440.2092 31.33403 440.6913 31.18629 441.1735 31.58147 441.6556 31.83734 442.1377 32.11829 442.6198 32.10243 443.1019 31.21776 443.5840 30.07671 444.0662 29.73804 444.5483 30.60136 445.0304 32.09814 445.5125 33.28178 445.9946 34.20518 446.4767 34.61862 446.9589 33.83247 447.4410 33.20647 447.9231 33.67984 448.4052 35.05902 448.8873 36.51469 449.3694 37.42091 449.8516 37.90414 450.3337 38.72893 450.8158 40.20947 451.2979 41.54802 451.7800 42.63658 452.2621 43.51076 452.7443 44.08891 453.2264 44.37981 453.7085 44.72314 454.1906 45.56701 454.6727 46.92907 455.1548 48.22700 455.6370 49.51759 456.1191 50.59829 456.6012 51.39630 457.0833 51.92771 457.5654 52.22439 458.0475 52.29742 458.5297 52.14346 459.0118 51.65617 459.4939 50.82419 459.9760 50.16551 460.4581 50.18707 460.9402 50.16989 461.4224 49.04491 461.9045 46.69534 462.3866 44.43510 462.8687 43.04018 463.3508 41.94700 463.8329 40.25520 464.3151 37.84572 464.7972 35.23265 465.2793 32.73773 465.7614 30.39943 466.2435 28.44115 466.7256 27.10548 467.2078 25.85987 467.6899 24.49897 468.1720 23.06982 468.6541 21.65215 469.1362 20.29111 469.6183 19.03945 470.1005 17.93939 470.5826 16.95372 471.0647 16.27462 471.5468 15.95628 472.0289 15.82750 472.5110 15.84748 472.9932 15.98526 473.4753 16.18542 473.9574 16.40760 474.4395 16.71320 474.9216 17.34661 475.4037 18.68829 475.8859 19.57777 476.3680 19.14347 476.8501 18.75423 477.3322 19.51477 477.8143 21.43638 478.2964 23.64787 478.7786 25.40598 479.2607 26.80040 479.7428 28.34397 480.2249 30.04536 480.7070 31.87862 481.1891 33.96578 481.6713 36.14211 482.1534 38.11514 482.6355 39.71287 483.1176 41.50669 483.5997 44.20838 484.0818 47.56033 484.5640 50.46136 485.0461 52.47502 485.5282 54.49820 486.0103 57.63000 486.4924 61.73078 486.9745 65.56683 487.4567 68.92068 487.9388 72.01067 488.4209 74.77528 488.9030 77.37019 489.3851 80.25759 489.8672 83.64681 490.3494 87.41741 490.8315 91.35989 491.3136 95.54776 491.7957 99.77354 492.2778 104.2530 492.7599 108.6069 493.2421 112.6490 493.7242 116.3409 494.2063 119.6979 494.6884 122.8158 495.1705 125.5427 495.6526 127.0746 496.1348 127.0330 496.6169 126.3128 497.0990 125.1430 497.5811 123.3866 498.0632 120.9549 498.5453 117.8101 499.0275 113.9370 499.5096 109.1744 499.9917 103.5722 500.4738 97.74670 500.9559 91.61910 501.4380 85.49584 501.9202 79.42950 502.4023 73.48969 502.8844 67.76247 503.3665 62.27988 503.8486 57.05423 504.3307 52.16481 504.8129 47.56974 505.2950 43.13480 505.7771 38.82219 506.2592 34.74773 506.7413 31.00816 507.2234 27.62257 507.7055 24.52568 508.1877 21.60545 508.6698 19.09695 509.1519 17.28579 509.6340 15.98344 510.1161 14.81776 510.5982 13.63977 511.0804 12.39546 511.5625 10.94199 512.0446 9.063862 512.5267 7.548351 513.0089 6.635983 513.4910 5.818378 513.9731 4.765301 514.4552 3.590839 514.9373 2.594528 515.4194 1.964043 515.9016 1.602318 516.3837 1.265572 516.8658 0.9369510 517.3479 0.6834110 517.8300 0.6944390 518.3121 0.6418000 518.7943 0.2373890 519.2764 0.4617200 519.7585 1.089161 520.2406 1.419102 520.7227 1.515770 521.2048 1.454533 521.6870 1.199516 522.1691 1.064602 522.6512 1.235424 523.1333 1.581337 523.6154 1.914406 524.0975 2.268341 524.5797 2.447212 525.0618 2.207115 525.5439 1.841209 526.0260 1.740265 526.5081 1.930893 526.9902 2.182053 527.4724 2.345924 527.9545 2.425217 528.4366 2.419701 528.9187 2.277260 529.4008 2.126270 529.8829 1.944576 530.3651 1.783958 530.8472 1.691315 531.3293 1.674988 531.8114 1.725357 532.2935 1.863071 532.7756 2.075817 533.2578 2.081894 533.7399 1.682087 534.2220 1.377758 534.7041 1.355309 535.1862 1.452312 535.6683 1.523098 536.1505 1.530773 536.6326 1.477486 537.1147 1.325428 537.5968 1.102768 538.0789 0.9504010 538.5610 0.9020120 539.0432 0.8492090 539.5253 0.6608810 540.0074 0.4296110 540.4895 0.3887480 540.9716 0.7112200 541.4537 0.9541470 541.9359 0.8671910 542.4180 0.5497510 542.9001 0.1180190 543.3822 0.3976290 543.8643 0.8503380 544.3464 1.063900 544.8286 1.025852 545.3107 1.216274 545.7928 2.028458 546.2749 2.567890 546.7570 2.382767 547.2391 1.903999 547.7213 1.645527 548.2034 1.749485 548.6855 2.023235 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