#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:29 +0300 (Thu, 26 Apr 2018) $ #$Revision: 517 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000069.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_1000069 loop_ _publ_author_name 'Cannillo, E.' 'Dal Negro, A.' 'Ungaretti, L.' _publ_section_title ; The crystal structure of ezcurrite ; _journal_name_full 'American Mineralogist' _journal_page_first 110 _journal_page_last 115 _journal_volume 58 _journal_year 1973 _chemical_compound_source R060645 _chemical_formula_sum 'B5 H5 Na2 O12' _chemical_name_mineral Ezcurrite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.75 _cell_angle_beta 107.50 _cell_angle_gamma 71.52 _cell_length_a 8.598 _cell_length_b 9.570 _cell_length_c 6.576 _cell_volume 484.714 _exptl_crystal_density_diffrn 2.035 _cod_original_cell_volume 484.713 _cod_original_formula_sum 'Na2 B5 H5 O12' _cod_database_code 9000295 _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 R060645.rod _rod_data_source.block 3500000 _rod_database.code 1000069 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 9000295 COD http://www.crystallography.net/cod/9000295.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 115.6658 0.0000000E+00 116.1479 0.5644530 116.6300 1.783142 117.1121 0.7337040 117.5942 0.7050780 118.0763 7.6720998E-02 118.5584 3.280090 119.0406 7.237549 119.5227 11.64478 120.0048 16.38141 120.4869 21.11011 120.9690 25.31201 121.4511 29.72021 121.9333 35.68591 122.4154 43.78485 122.8975 52.34534 123.3796 60.11896 123.8617 67.12610 124.3438 73.33496 124.8260 78.47943 125.3081 82.85876 125.7902 86.37921 126.2723 88.61700 126.7544 90.38257 127.2365 93.67914 127.7187 99.45929 128.2008 105.2309 128.6829 110.1878 129.1650 114.6976 129.6471 119.3010 130.1292 124.4300 130.6114 130.1042 131.0935 135.2729 131.5756 140.1757 132.0577 144.1890 132.5398 147.3104 133.0219 149.3553 133.5041 150.0574 133.9862 149.0399 134.4683 145.8453 134.9504 143.3177 135.4325 142.0001 135.9146 140.6438 136.3968 138.2629 136.8789 134.8522 137.3610 131.3879 137.8431 129.1788 138.3252 128.5223 138.8073 127.3459 139.2895 125.2497 139.7716 122.7621 140.2537 120.7346 140.7358 119.6563 141.2179 118.1432 141.7000 114.0255 142.1821 107.6819 142.6643 101.1320 143.1464 95.08313 143.6285 89.59943 144.1106 84.52606 144.5927 80.39111 145.0748 77.67291 145.5570 75.51947 146.0391 74.00616 146.5212 73.00885 147.0033 72.37933 147.4854 71.82385 147.9675 70.48181 148.4497 68.29694 148.9318 65.74652 149.4139 62.61060 149.8960 59.17017 150.3781 55.82367 150.8602 53.11230 151.3424 51.11755 151.8245 49.42993 152.3066 47.45801 152.7887 45.94666 153.2708 45.68158 153.7529 46.72876 154.2351 48.24487 154.7172 49.08026 155.1993 49.34210 155.6814 49.94830 156.1635 51.16473 156.6456 52.76080 157.1278 54.40857 157.6099 55.99023 158.0920 57.48285 158.5741 58.48999 159.0562 58.42719 159.5383 58.42151 160.0205 58.91980 160.5026 59.78851 160.9847 60.69141 161.4668 61.53271 161.9489 62.15063 162.4310 62.11273 162.9131 61.24634 163.3953 60.04486 163.8774 58.88074 164.3595 57.72809 164.8416 56.13928 165.3237 53.64117 165.8058 50.58698 166.2880 47.82037 166.7701 45.95966 167.2522 44.01453 167.7343 40.68274 168.2164 35.68555 168.6985 30.69116 169.1807 26.84821 169.6628 23.58099 170.1449 20.16241 170.6270 16.15997 171.1091 11.96094 171.5912 8.575317 172.0734 6.567749 172.5555 4.348083 173.0376 0.8050540 173.5197 2.206970 174.0018 4.564484 174.4839 5.490845 174.9661 5.220856 175.4482 5.145935 175.9303 5.402496 176.4124 5.679871 176.8945 6.037048 177.3766 6.345276 177.8588 6.363190 178.3409 5.906494 178.8230 4.975464 179.3051 4.016296 179.7872 2.769135 180.2693 1.743286 180.7515 1.262482 181.2336 1.168518 181.7157 1.017334 182.1978 0.4050290 182.6799 0.7462460 183.1620 1.573700 183.6441 2.167236 184.1263 2.441498 184.6084 2.254395 185.0905 1.660889 185.5726 0.8920290 186.0547 0.1372380 186.5368 0.6038820 187.0190 1.112000 187.5011 1.229736 187.9832 1.220581 188.4653 1.203644 188.9474 1.194672 189.4296 1.327362 189.9117 1.836975 190.3938 2.692780 190.8759 3.261292 191.3580 3.580048 191.8401 3.516418 192.3223 2.689301 192.8044 0.9001770 193.2865 0.8134160 193.7686 1.099915 194.2507 0.3977970 194.7328 2.9906999E-02 195.2150 0.6094970 195.6971 1.744690 196.1792 2.611755 196.6613 2.981537 197.1434 3.455627 197.6255 4.495483 198.1077 5.964508 198.5898 7.582581 199.0719 9.462036 199.5540 11.43335 200.0361 12.65576 200.5182 12.38748 201.0004 12.38907 201.4825 13.68842 201.9646 15.96671 202.4467 18.43976 202.9288 20.78442 203.4109 22.97739 203.8930 24.42624 204.3752 24.53333 204.8573 24.45016 205.3394 24.43103 205.8215 24.57220 206.3036 24.96838 206.7857 25.65640 207.2679 26.62750 207.7500 28.22382 208.2321 31.76733 208.7142 34.73175 209.1963 35.78439 209.6784 35.44659 210.1606 35.22717 210.6427 36.54974 211.1248 39.65732 211.6069 42.09875 212.0890 43.18765 212.5711 44.32736 213.0533 46.33072 213.5354 48.96466 214.0175 51.31982 214.4996 52.46292 214.9817 52.08923 215.4638 52.71707 215.9460 55.02518 216.4281 57.49225 216.9102 59.33783 217.3923 60.59351 217.8744 61.78177 218.3565 63.37875 218.8387 65.44797 219.3208 67.42926 219.8029 69.09708 220.2850 70.86630 220.7671 73.11948 221.2492 75.80521 221.7314 78.41864 222.2135 80.45419 222.6956 81.87274 223.1777 83.73038 223.6598 86.38806 224.1419 89.21176 224.6240 91.81061 225.1062 94.15280 225.5883 96.23349 226.0704 98.04584 226.5525 99.55817 227.0346 100.7801 227.5167 101.8687 227.9989 102.5543 228.4810 102.5339 228.9631 101.7862 229.4452 100.6334 229.9273 99.44028 230.4094 98.00040 230.8916 95.67975 231.3737 91.86417 231.8558 87.36362 232.3379 83.10989 232.8200 79.21222 233.3021 75.38950 233.7843 71.49805 234.2664 67.52310 234.7485 63.39404 235.2306 58.88928 235.7127 54.42117 236.1948 50.61853 236.6770 47.63245 237.1591 44.76010 237.6412 41.43588 238.1233 38.08167 238.6054 35.17105 239.0875 32.93201 239.5697 31.04147 240.0518 28.99673 240.5339 26.71204 241.0160 24.62601 241.4981 22.80542 241.9802 21.26956 242.4624 20.17801 242.9445 19.68185 243.4266 19.29984 243.9087 18.08896 244.3908 15.61978 244.8729 13.50577 245.3550 12.32367 245.8372 11.62149 246.3193 11.09283 246.8014 10.64243 247.2835 10.20853 247.7656 9.666840 248.2477 8.965302 248.7299 8.223358 249.2120 7.374908 249.6941 6.589508 250.1762 6.146423 250.6583 6.157257 251.1404 6.266357 251.6226 5.696838 252.1047 3.863464 252.5868 2.554840 253.0689 2.218140 253.5510 2.286774 254.0331 2.420959 254.5153 2.490875 254.9974 2.454315 255.4795 2.207733 255.9616 1.531067 256.4437 1.145660 256.9258 1.128113 257.4080 1.299469 257.8901 1.539703 258.3722 1.817841 258.8543 2.205933 259.3364 2.881592 259.8185 4.227112 260.3007 4.872314 260.7828 4.364136 261.2649 3.658691 261.7470 3.294373 262.2291 3.343842 262.7112 3.617401 263.1934 3.953522 263.6755 4.512360 264.1576 4.489227 264.6397 3.200684 265.1218 2.017181 265.6039 1.918030 266.0861 2.788330 266.5682 3.673645 267.0503 3.555695 267.5324 2.143494 268.0145 1.601868 268.4966 2.605225 268.9788 3.695374 269.4609 4.079620 269.9430 3.853027 270.4251 3.618561 270.9072 3.884216 271.3893 4.673553 271.8715 5.333527 272.3536 5.826416 272.8357 6.242981 273.3178 6.512421 273.7999 6.732758 274.2820 7.142792 274.7642 7.926666 275.2463 9.043732 275.7284 10.00537 276.2105 10.51727 276.6926 11.22580 277.1747 12.69724 277.6568 14.54001 278.1389 15.82059 278.6211 15.96326 279.1032 15.26453 279.5853 14.99478 280.0674 15.21805 280.5495 15.68732 281.0316 16.48325 281.5138 17.46939 281.9959 18.36609 282.4780 19.02417 282.9601 19.62131 283.4422 20.66620 283.9243 22.59094 284.4065 24.10239 284.8886 24.54626 285.3707 24.52274 285.8528 25.02734 286.3349 26.44595 286.8170 28.11621 287.2992 28.87744 287.7813 28.52530 288.2634 28.06903 288.7455 27.49127 289.2276 26.95819 289.7097 26.73227 290.1919 26.88211 290.6740 27.13831 291.1561 27.14813 291.6382 26.86368 292.1203 26.71567 292.6024 26.88742 293.0846 27.13470 293.5667 27.18011 294.0488 26.99188 294.5309 26.80188 295.0130 26.79340 295.4951 26.97891 295.9773 27.33627 296.4594 27.71332 296.9415 28.37717 297.4236 29.57520 297.9057 31.29123 298.3878 33.31299 298.8700 35.54483 299.3521 37.98071 299.8342 40.47302 300.3163 43.01639 300.7984 45.60281 301.2805 48.18607 301.7627 50.79349 302.2448 53.56503 302.7269 56.52609 303.2090 59.78961 303.6911 63.60443 304.1732 68.01532 304.6554 72.84186 305.1375 78.23175 305.6196 83.99695 306.1017 89.60733 306.5838 94.77066 307.0659 99.85989 307.5481 105.5062 308.0302 111.6555 308.5123 118.3572 308.9944 125.8586 309.4765 133.8126 309.9586 141.4675 310.4408 148.5096 310.9229 155.6360 311.4050 163.9439 311.8871 173.4902 312.3692 182.5913 312.8513 191.2750 313.3335 199.1624 313.8156 205.7701 314.2977 210.9857 314.7798 215.4130 315.2619 219.7934 315.7440 223.9883 316.2262 226.5943 316.7083 227.6358 317.1904 226.9413 317.6725 224.0578 318.1546 219.0571 318.6367 213.0150 319.1188 206.6108 319.6010 199.6581 320.0831 191.6247 320.5652 181.9937 321.0473 171.8084 321.5294 161.0573 322.0115 150.0978 322.4937 140.0642 322.9758 131.6781 323.4579 124.4323 323.9400 117.1118 324.4221 109.1479 324.9042 102.2044 325.3864 97.02774 325.8685 93.23096 326.3506 89.99786 326.8327 87.03452 327.3148 84.70871 327.7969 83.80521 328.2791 84.45630 328.7612 85.31116 329.2433 86.03375 329.7254 86.88177 330.2075 88.04083 330.6896 89.54257 331.1718 91.66190 331.6539 94.87311 332.1360 99.28067 332.6181 103.3231 333.1002 106.5599 333.5823 109.6901 334.0645 113.3906 334.5466 117.5691 335.0287 121.6222 335.5108 125.3065 335.9929 128.4431 336.4750 130.0888 336.9572 129.5301 337.4393 128.4432 337.9214 127.7599 338.4035 127.0931 338.8856 125.4547 339.3677 122.3267 339.8499 118.1050 340.3320 113.7883 340.8141 109.3811 341.2962 104.9057 341.7783 100.2979 342.2604 95.64212 342.7426 90.98877 343.2247 86.37051 343.7068 81.99557 344.1889 78.22601 344.6710 75.39853 345.1531 72.22055 345.6353 68.49438 346.1174 64.57925 346.5995 60.64108 347.0816 56.76923 347.5637 53.06625 348.0458 49.68295 348.5280 46.63287 349.0101 43.73389 349.4922 41.05502 349.9743 38.46457 350.4564 35.71118 350.9385 33.06323 351.4207 31.08734 351.9028 30.14304 352.3849 30.00092 352.8670 29.75571 353.3491 29.21530 353.8312 28.82785 354.3134 28.68030 354.7955 28.68561 355.2776 28.87622 355.7597 29.23035 356.2418 29.37509 356.7239 28.63852 357.2061 26.39389 357.6882 24.45395 358.1703 23.02051 358.6524 21.68637 359.1345 20.26959 359.6166 18.71246 360.0987 16.98495 360.5808 15.00677 361.0630 12.73132 361.5451 10.50266 362.0272 8.329651 362.5093 6.230988 362.9914 4.140839 363.4735 2.155609 363.9557 0.4971620 364.4378 0.6876530 364.9199 1.498474 365.4020 2.396790 365.8841 3.738708 366.3662 4.644043 366.8484 4.892944 367.3305 4.741455 367.8126 4.417297 368.2947 3.998657 368.7768 3.453613 369.2589 2.749420 369.7411 1.933868 370.2232 0.8056640 370.7053 0.7384950 371.1874 2.492645 371.6695 4.320923 372.1516 6.248596 372.6338 8.459595 373.1159 11.16565 373.5980 14.34543 374.0801 17.44638 374.5622 20.16025 375.0443 23.20737 375.5265 26.90701 376.0086 31.05313 376.4907 35.31024 376.9728 39.55133 377.4549 43.78763 377.9370 48.02405 378.4192 52.18039 378.9013 56.57101 379.3834 61.21021 379.8655 66.15970 380.3476 71.60974 380.8297 77.58929 381.3119 83.66702 381.7940 89.11115 382.2761 93.96121 382.7582 99.78122 383.2403 107.1088 383.7224 115.1373 384.2046 123.4097 384.6867 131.8501 385.1688 140.4357 385.6509 149.0369 386.1330 157.7143 386.6151 166.7602 387.0973 176.2811 387.5794 185.6883 388.0615 194.6460 388.5436 203.3056 389.0257 211.8794 389.5078 220.4565 389.9900 228.8575 390.4721 237.2627 390.9542 245.5574 391.4363 252.6701 391.9184 258.4682 392.4005 262.5580 392.8827 264.8143 393.3648 265.4261 393.8469 263.5362 394.3290 258.7560 394.8111 251.2856 395.2932 241.2327 395.7754 228.4357 396.2575 213.9608 396.7396 198.1896 397.2217 181.2232 397.7038 164.5292 398.1859 147.6427 398.6681 131.3259 399.1501 115.8856 399.6323 101.3686 400.1144 87.82932 400.5965 75.24988 401.0786 63.74524 401.5607 53.98566 402.0428 46.19893 402.5250 39.37820 403.0071 33.65941 403.4892 28.66968 403.9713 24.02792 404.4534 19.66229 404.9355 15.68404 405.4177 12.23120 405.8998 9.369202 406.3819 6.939163 406.8640 5.124893 407.3461 3.516205 407.8282 1.869949 408.3104 0.2518310 408.7925 1.120392 409.2746 2.112625 409.7567 2.793961 410.2388 3.508255 410.7209 4.372131 411.2031 5.108261 411.6852 5.759659 412.1673 6.243805 412.6494 6.484970 413.1315 6.464676 413.6136 6.218170 414.0958 5.768219 414.5779 5.071381 415.0600 4.334625 415.5421 3.446320 416.0242 2.621918 416.5063 2.083374 416.9885 1.679733 417.4706 1.068787 417.9527 1.4038000E-02 418.4348 1.396133 418.9169 2.897034 419.3990 4.533859 419.8812 6.150009 420.3633 7.575790 420.8454 9.015594 421.3275 10.63089 421.8096 12.45969 422.2917 14.46083 422.7739 16.64711 423.2560 18.99733 423.7381 21.31593 424.2202 23.58403 424.7023 25.86229 425.1844 28.19595 425.6666 30.58861 426.1487 33.05324 426.6308 35.65921 427.1129 38.32822 427.5950 40.81718 428.0771 43.12152 428.5593 45.72900 429.0414 48.97241 429.5235 52.62711 430.0056 56.07034 430.4877 59.06943 430.9698 62.36963 431.4520 66.27267 431.9341 70.72931 432.4162 75.80093 432.8983 81.53763 433.3804 87.46820 433.8625 93.01541 434.3447 98.07858 434.8268 103.4071 435.3089 109.6640 435.7910 115.6501 436.2731 120.7036 436.7552 124.7905 437.2374 128.0921 437.7195 130.7753 438.2016 132.6298 438.6837 132.7738 439.1658 130.2655 439.6479 127.1980 440.1301 123.4632 440.6122 119.3745 441.0943 115.1284 441.5764 110.8364 442.0585 106.6006 442.5406 102.4601 443.0227 98.25510 443.5049 95.26053 443.9870 93.85721 444.4691 93.31122 444.9512 93.61343 445.4333 94.60344 445.9154 96.09450 446.3976 97.99391 446.8797 100.2977 447.3618 102.9615 447.8439 105.8978 448.3260 109.4571 448.8081 114.6222 449.2903 119.7826 449.7724 124.4774 450.2545 128.4172 450.7366 130.5807 451.2187 130.0898 451.7008 127.1542 452.1830 122.5646 452.6651 116.2174 453.1472 108.5572 453.6293 99.16989 454.1114 88.78177 454.5935 78.17221 455.0757 67.12363 455.5578 56.71494 456.0399 47.72133 456.5220 40.10010 457.0041 33.49222 457.4862 27.77664 457.9684 23.08490 458.4505 19.87099 458.9326 18.07993 459.4147 16.60242 459.8968 15.18472 460.3789 14.05750 460.8611 13.32155 461.3432 13.03093 461.8253 13.41150 462.3074 14.67993 462.7895 16.65408 463.2716 18.61810 463.7538 20.80724 464.2359 22.66136 464.7180 23.54939 465.2001 24.36678 465.6822 26.01477 466.1643 28.65346 466.6465 31.87971 467.1286 35.28284 467.6107 38.89966 468.0928 42.83932 468.5749 47.11411 469.0570 51.70483 469.5392 56.47705 470.0213 61.61226 470.5034 67.33078 470.9855 73.74402 471.4676 80.78914 471.9497 88.12851 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498.9482 36.15305 499.4304 40.90314 499.9125 46.03386 500.3946 51.70078 500.8767 57.39403 501.3588 62.68613 501.8409 67.91515 502.3231 73.83330 502.8052 80.58525 503.2873 87.62988 503.7694 94.38571 504.2515 100.8879 504.7336 107.9807 505.2158 115.8246 505.6979 123.9971 506.1800 132.1807 506.6621 140.6564 507.1442 149.8165 507.6263 159.8010 508.1085 170.4178 508.5906 181.3468 509.0727 192.6625 509.5548 204.0526 510.0369 216.0062 510.5190 227.5086 511.0012 238.2275 511.4833 248.2345 511.9654 257.9020 512.4475 267.6180 512.9296 276.4570 513.4117 282.8266 513.8939 286.6819 514.3760 288.6482 514.8581 289.3030 515.3402 287.4318 515.8223 282.0478 516.3044 273.4003 516.7866 263.1762 517.2687 251.9465 517.7508 239.5559 518.2329 225.6641 518.7150 210.3103 519.1971 193.8533 519.6793 176.1005 520.1614 157.7445 520.6435 140.7332 521.1256 125.2085 521.6077 110.0473 522.0898 94.40245 522.5720 79.56726 523.0541 66.73576 523.5362 55.99344 524.0183 46.78842 524.5004 38.83434 524.9825 32.07697 525.4647 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