#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:25 +0300 (Thu, 26 Apr 2018) $ #$Revision: 516 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000068.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_1000068 loop_ _publ_author_name 'Dal Negro, A.' 'Pozas, J. M. M.' 'Ungaretti, L.' _publ_section_title ; The crystal structure of ameghinite ; _journal_name_full 'American Mineralogist' _journal_page_first 879 _journal_page_last 883 _journal_volume 60 _journal_year 1975 _chemical_compound_source R060643 _chemical_formula_sum 'B3 H4 Na O7' _chemical_name_mineral Ameghinite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.4 _cell_angle_gamma 90 _cell_length_a 18.428 _cell_length_b 9.882 _cell_length_c 6.326 _cell_volume 1115.807 _exptl_crystal_density_diffrn 2.041 _cod_original_formula_sum 'Na B3 O7 H4' _cod_database_code 9000459 _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 R060643.rod _rod_data_source.block 3500000 _rod_database.code 1000068 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 9000459 COD http://www.crystallography.net/cod/9000459.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 111.8088 0.0000000E+00 112.2909 0.6748050 112.7731 0.1920170 113.2552 7.499878 113.7373 20.32153 114.2194 38.40698 114.7015 65.12329 115.1836 90.33008 115.6658 118.2186 116.1479 142.6876 116.6300 156.4791 117.1121 156.6710 117.5942 148.5811 118.0763 143.4312 118.5584 139.4574 119.0406 140.0895 119.5227 150.8186 120.0048 167.5829 120.4869 179.7520 120.9690 183.6904 121.4511 178.0477 121.9333 163.4761 122.4154 136.8590 122.8975 108.3531 123.3796 84.81665 123.8617 65.59558 124.3438 51.49451 124.8260 45.02600 125.3081 43.44116 125.7902 45.15271 126.2723 49.79749 126.7544 57.41943 127.2365 68.53796 127.7187 85.37634 128.2008 102.3737 128.6829 120.8276 129.1650 137.9028 129.6471 149.7579 130.1292 153.7781 130.6114 150.3253 131.0935 144.3704 131.5756 128.6415 132.0577 118.3412 132.5398 117.9722 133.0219 130.7245 133.5041 154.1300 133.9862 185.3500 134.4683 223.1990 134.9504 262.7325 135.4325 312.7310 135.9146 353.6493 136.3968 378.3051 136.8789 386.7025 137.3610 380.9708 137.8431 360.1484 138.3252 320.3025 138.8073 286.8807 139.2895 258.8301 139.7716 238.6627 140.2537 229.7267 140.7358 233.2047 141.2179 246.6569 141.7000 268.6479 142.1821 298.0121 142.6643 332.6140 143.1464 375.9878 143.6285 424.9465 144.1106 468.8767 144.5927 507.5833 145.0748 536.7078 145.5570 555.4702 146.0391 563.7545 146.5212 561.9426 147.0033 550.7521 147.4854 530.3223 147.9675 498.5294 148.4497 445.6186 148.9318 386.0066 149.4139 323.9043 149.8960 261.1139 150.3781 201.1744 150.8602 149.9641 151.3424 108.2281 151.8245 73.87054 152.3066 46.10748 152.7887 23.92493 153.2708 6.893982 153.7529 5.121704 154.2351 13.00263 154.7172 18.82678 155.1993 21.97357 155.6814 23.32056 156.1635 21.86938 156.6456 18.99414 157.1278 16.48627 157.6099 15.31189 158.0920 14.80133 158.5741 11.95221 159.0562 6.095642 159.5383 0.9035030 160.0205 9.000000 160.5026 18.11401 160.9847 27.75787 161.4668 37.52313 161.9489 47.67511 162.4310 58.98633 162.9131 71.33917 163.3953 84.63702 163.8774 98.67700 164.3595 113.6829 164.8416 130.0276 165.3237 147.7275 165.8058 166.9578 166.2880 187.8453 166.7701 210.3834 167.2522 234.7373 167.7343 261.7284 168.2164 291.9548 168.6985 321.7909 169.1807 349.9574 169.6628 377.0398 170.1449 401.6127 170.6270 423.8284 171.1091 443.1545 171.5912 458.7852 172.0734 471.7957 172.5555 478.2098 173.0376 475.7548 173.5197 467.2611 174.0018 455.9885 174.4839 442.5859 174.9661 428.1515 175.4482 419.6258 175.9303 418.5919 176.4124 422.7651 176.8945 433.5527 177.3766 448.8077 177.8588 465.3864 178.3409 481.4696 178.8230 497.0959 179.3051 509.0610 179.7872 519.4073 180.2693 524.2136 180.7515 520.9037 181.2336 510.6600 181.7157 496.3824 182.1978 480.2610 182.6799 462.1312 183.1620 443.5582 183.6441 423.2380 184.1263 403.6848 184.6084 386.2241 185.0905 370.8451 185.5726 356.8448 186.0547 343.8883 186.5368 332.1884 187.0190 319.7853 187.5011 305.8358 187.9832 291.9369 188.4653 278.9325 188.9474 267.0264 189.4296 256.5381 189.9117 248.1575 190.3938 241.9085 190.8759 235.8387 191.3580 229.0791 191.8401 222.7520 192.3223 217.9501 192.8044 214.7620 193.2865 213.2888 193.7686 214.7171 194.2507 218.2285 194.7328 221.5724 195.2150 223.1360 195.6971 224.2167 196.1792 227.4926 196.6613 233.6278 197.1434 241.0677 197.6255 249.4681 198.1077 258.3167 198.5898 266.0553 199.0719 272.0961 199.5540 276.4482 200.0361 279.2529 200.5182 281.0795 201.0004 280.1641 201.4825 276.2076 201.9646 269.2990 202.4467 259.6870 202.9288 246.9308 203.4109 231.1757 203.8930 215.2896 204.3752 199.0198 204.8573 183.0005 205.3394 167.3643 205.8215 152.2438 206.3036 137.7048 206.7857 123.7823 207.2679 110.4368 207.7500 98.48279 208.2321 88.36664 208.7142 79.33887 209.1963 71.47107 209.6784 64.50012 210.1606 58.05127 210.6427 51.67505 211.1248 45.17139 211.6069 39.17847 212.0890 34.14832 212.5711 29.50415 213.0533 25.25006 213.5354 21.44275 214.0175 18.24597 214.4996 15.85590 214.9817 14.46869 215.4638 12.21344 215.9460 8.159729 216.4281 4.331421 216.9102 1.755188 217.3923 0.5381470 217.8744 0.2218020 218.3565 0.4521480 218.8387 1.230408 219.3208 1.937927 219.8029 2.372620 220.2850 2.793335 220.7671 3.376343 221.2492 4.115967 221.7314 4.834595 222.2135 5.308167 222.6956 5.577026 223.1777 6.104065 223.6598 7.170044 224.1419 8.150940 224.6240 8.549072 225.1062 8.386963 225.5883 8.139832 226.0704 8.147949 226.5525 8.364990 227.0346 8.540466 227.5167 9.037476 227.9989 9.328308 228.4810 8.637634 228.9631 6.878906 229.4452 5.289551 229.9273 5.007629 230.4094 5.619263 230.8916 5.962097 231.3737 5.671570 231.8558 5.146667 232.3379 4.770630 232.8200 4.538879 233.3021 4.545532 233.7843 5.102600 234.2664 5.851257 234.7485 6.246399 235.2306 5.955811 235.7127 5.405212 236.1948 5.154175 236.6770 5.246521 237.1591 5.596313 237.6412 6.344849 238.1233 7.176636 238.6054 7.773560 239.0875 7.977051 239.5697 8.067322 240.0518 8.475830 240.5339 9.250183 241.0160 10.15289 241.4981 11.31824 241.9802 12.45636 242.4624 13.31116 242.9445 13.81091 243.4266 13.95654 243.9087 13.62433 244.3908 12.55347 244.8729 11.72314 245.3550 11.19867 245.8372 11.10162 246.3193 11.72327 246.8014 13.19800 247.2835 14.97955 247.7656 16.16144 248.2477 16.65332 248.7299 16.69659 249.2120 16.02332 249.6941 15.16827 250.1762 14.53986 250.6583 14.26044 251.1404 14.17242 251.6226 13.99231 252.1047 13.63623 252.5868 13.40369 253.0689 13.60754 253.5510 13.74567 254.0331 13.32495 254.5153 12.27655 254.9974 11.06952 255.4795 10.43054 255.9616 10.65063 256.4437 10.85822 256.9258 10.93384 257.4080 11.06256 257.8901 11.47308 258.3722 12.15308 258.8543 12.78894 259.3364 12.89142 259.8185 12.03131 260.3007 11.74481 260.7828 12.51086 261.2649 13.34631 261.7470 13.59607 262.2291 13.22559 262.7112 12.67657 263.1934 12.45001 263.6755 12.64221 264.1576 12.82507 264.6397 13.35297 265.1218 13.58582 265.6039 12.95563 266.0861 11.55072 266.5682 10.02020 267.0503 8.972046 267.5324 8.445557 268.0145 8.314880 268.4966 8.700806 268.9788 9.278625 269.4609 10.10486 269.9430 11.03613 270.4251 11.76355 270.9072 12.10144 271.3893 12.07123 271.8715 10.93060 272.3536 7.492798 272.8357 4.371094 273.3178 2.740356 273.7999 2.325745 274.2820 2.319275 274.7642 2.262939 275.2463 2.148438 275.7284 1.662231 276.2105 0.4002080 276.6926 0.6364140 277.1747 1.061157 277.6568 1.035461 278.1389 0.8421630 278.6211 0.5725710 279.1032 0.3294070 279.5853 0.6207280 280.0674 2.279785 280.5495 3.413086 281.0316 3.161194 281.5138 2.098816 281.9959 1.282654 282.4780 1.195007 282.9601 1.527954 283.4422 1.440430 283.9243 0.4840090 284.4065 1.2512000E-02 284.8886 0.5696410 285.3707 1.678833 285.8528 2.536926 286.3349 2.899536 286.8170 2.949585 287.2992 2.932495 287.7813 2.788940 288.2634 2.723694 288.7455 2.783997 289.2276 2.947083 289.7097 3.261658 290.1919 3.749146 290.6740 4.153992 291.1561 4.127991 291.6382 3.612610 292.1203 3.045349 292.6024 2.167114 293.0846 1.435303 293.5667 1.503418 294.0488 2.432434 294.5309 3.317139 295.0130 3.213501 295.4951 2.102234 295.9773 1.452820 296.4594 1.670471 296.9415 2.119324 297.4236 2.382202 297.9057 2.429321 298.3878 2.298645 298.8700 1.997498 299.3521 1.524170 299.8342 0.9752810 300.3163 0.3020020 300.7984 0.3903200 301.2805 1.220032 301.7627 2.081970 302.2448 2.440674 302.7269 1.790710 303.2090 0.6210330 303.6911 0.3924560 304.1732 1.513367 304.6554 2.806824 305.1375 3.773315 305.6196 4.516357 306.1017 5.389099 306.5838 6.649719 307.0659 7.863159 307.5481 8.002930 308.0302 6.787903 308.5123 5.881165 308.9944 5.823792 309.4765 6.420227 309.9586 7.446716 310.4408 8.909607 310.9229 10.50995 311.4050 11.83984 311.8871 12.90179 312.3692 13.90533 312.8513 14.69366 313.3335 15.53326 313.8156 16.82068 314.2977 18.62122 314.7798 20.52936 315.2619 22.13788 315.7440 23.48474 316.2262 25.07727 316.7083 27.29871 317.1904 29.53479 317.6725 31.19623 318.1546 32.30981 318.6367 33.36523 319.1188 34.61041 319.6010 36.08289 320.0831 37.83752 320.5652 40.08826 321.0473 42.40796 321.5294 44.65747 322.0115 46.80292 322.4937 48.71661 322.9758 50.23676 323.4579 51.58783 323.9400 53.31311 324.4221 55.49408 324.9042 57.79480 325.3864 60.00653 325.8685 62.27716 326.3506 64.97656 326.8327 68.28534 327.3148 71.83508 327.7969 75.03278 328.2791 77.80939 328.7612 80.70325 329.2433 83.60449 329.7254 86.75543 330.2075 90.52710 330.6896 94.98676 331.1718 99.69214 331.6539 104.1823 332.1360 108.4365 332.6181 113.1658 333.1002 118.7060 333.5823 124.4565 334.0645 129.8736 334.5466 134.9619 335.0287 140.4547 335.5108 147.0168 335.9929 154.4200 336.4750 160.7892 336.9572 164.8759 337.4393 169.3959 337.9214 175.5958 338.4035 183.0900 338.8856 190.9593 339.3677 198.8306 339.8499 206.6891 340.3320 214.4305 340.8141 221.7499 341.2962 229.4455 341.7783 238.5066 342.2604 247.7580 342.7426 255.7461 343.2247 262.0190 343.7068 266.7788 344.1889 270.2380 344.6710 272.0987 345.1531 273.1854 345.6353 273.6720 346.1174 273.2657 346.5995 271.2941 347.0816 267.9451 347.5637 264.4715 348.0458 262.0733 348.5280 260.8242 349.0101 259.0212 349.4922 256.6021 349.9743 253.8541 350.4564 250.7717 350.9385 247.4797 351.4207 244.0975 351.9028 240.6402 352.3849 237.2621 352.8670 234.6622 353.3491 232.6748 353.8312 231.7341 354.3134 231.7844 354.7955 232.9069 355.2776 235.1409 355.7597 238.5248 356.2418 243.2164 356.7239 249.5115 357.2061 257.6487 357.6882 267.2268 358.1703 278.6974 358.6524 291.1144 359.1345 304.0602 359.6166 317.3781 360.0987 330.7337 360.5808 343.9548 361.0630 357.1188 361.5451 369.3240 362.0272 381.4319 362.5093 391.7523 362.9914 399.8027 363.4735 405.6489 363.9557 409.2184 364.4378 410.4037 364.9199 409.5521 365.4020 408.1443 365.8841 406.5703 366.3662 403.7637 366.8484 398.9270 367.3305 393.2405 367.8126 388.0794 368.2947 383.8364 368.7768 379.4262 369.2589 373.0771 369.7411 364.2938 370.2232 354.9852 370.7053 345.4968 371.1874 335.2423 371.6695 323.6354 372.1516 310.8195 372.6338 297.2603 373.1159 283.4102 373.5980 269.3060 374.0801 254.7525 374.5622 238.8641 375.0443 223.5664 375.5265 209.3058 376.0086 195.9691 376.4907 183.5205 376.9728 171.8669 377.4549 161.0323 377.9370 150.9856 378.4192 141.6421 378.9013 133.3069 379.3834 126.0126 379.8655 119.7433 380.3476 114.8380 380.8297 111.3646 381.3119 108.4028 381.7940 104.7984 382.2761 100.5647 382.7582 97.39636 383.2403 95.89844 383.7224 95.17203 384.2046 94.61835 384.6867 94.24811 385.1688 94.06281 385.6509 93.83972 386.1330 93.83652 386.6151 94.77121 387.0973 96.84622 387.5794 99.28204 388.0615 101.8059 388.5436 104.3750 389.0257 106.8761 389.5078 109.0936 389.9900 111.5870 390.4721 114.9910 390.9542 119.2112 391.4363 123.4581 391.9184 127.5714 392.4005 131.4734 392.8827 134.9091 393.3648 137.8033 393.8469 141.1440 394.3290 145.5265 394.8111 150.5259 395.2932 155.4478 395.7754 160.2306 396.2575 164.9729 396.7396 169.5838 397.2217 174.1875 397.7038 179.7415 398.1859 186.8682 398.6681 194.5089 399.1501 201.9907 399.6323 209.4032 400.1144 217.0995 400.5965 225.2021 401.0786 233.7763 401.5607 243.0424 402.0428 253.8616 402.5250 263.7776 403.0071 272.0348 403.4892 279.3232 403.9713 286.6497 404.4534 294.1455 404.9355 300.7751 405.4177 305.3169 405.8998 307.5094 406.3819 308.3829 406.8640 308.3288 407.3461 306.7974 407.8282 303.3389 408.3104 298.1672 408.7925 291.8547 409.2746 284.6949 409.7567 276.6240 410.2388 267.2248 410.7209 255.8032 411.2031 243.8399 411.6852 231.1896 412.1673 218.2119 412.6494 205.0241 413.1315 191.7355 413.6136 178.7312 414.0958 166.7823 414.5779 156.3904 415.0600 144.7986 415.5421 129.9851 416.0242 115.8958 416.5063 104.1932 416.9885 94.45117 417.4706 85.55826 417.9527 76.67786 418.4348 68.13812 418.9169 61.07404 419.3990 56.18124 419.8812 51.32687 420.3633 45.50574 420.8454 39.63782 421.3275 34.62335 421.8096 30.68857 422.2917 27.36371 422.7739 24.32486 423.2560 21.56100 423.7381 18.71426 424.2202 15.55350 424.7023 12.55954 425.1844 10.12024 425.6666 8.130127 426.1487 6.197693 426.6308 3.907379 427.1129 1.689819 427.5950 0.2529300 428.0771 0.3846740 428.5593 0.6740110 429.0414 0.5861510 429.5235 0.4299010 430.0056 0.8410640 430.4877 1.980865 430.9698 3.319092 431.4520 4.815979 431.9341 6.285553 432.4162 7.339203 432.8983 7.856445 433.3804 8.066956 433.8625 8.174377 434.3447 8.155487 434.8268 8.241913 435.3089 8.703461 435.7910 9.051819 436.2731 8.787445 436.7552 8.089783 437.2374 7.651642 437.7195 7.935516 438.2016 8.661774 438.6837 8.747864 439.1658 7.805664 439.6479 6.700653 440.1301 5.281555 440.6122 3.839355 441.0943 2.695404 441.5764 1.891876 442.0585 1.197662 442.5406 0.4059140 443.0227 0.4354550 443.5049 1.754547 443.9870 4.016144 444.4691 6.282745 444.9512 7.809113 445.4333 9.227203 445.9154 11.61224 446.3976 15.52603 446.8797 20.56830 447.3618 25.91943 447.8439 31.62366 448.3260 37.49530 448.8081 44.00491 449.2903 50.33243 449.7724 55.84286 450.2545 60.56137 450.7366 65.13034 451.2187 69.81305 451.7008 74.70703 452.1830 80.18454 452.6651 86.36823 453.1472 92.77869 453.6293 98.81631 454.1114 104.9800 454.5935 112.0386 455.0757 120.0540 455.5578 129.1310 456.0399 139.4193 456.5220 150.8547 457.0041 163.2725 457.4862 176.5190 457.9684 191.0091 458.4505 207.3551 458.9326 225.3780 459.4147 245.3350 459.8968 266.3534 460.3789 289.9333 460.8611 317.1384 461.3432 348.0771 461.8253 382.8805 462.3074 422.1839 462.7895 465.1486 463.2716 509.3849 463.7538 559.8265 464.2359 605.0583 464.7180 649.3832 465.2001 685.2741 465.6822 707.0761 466.1643 712.7988 466.6465 699.5988 467.1286 662.8965 467.6107 600.1094 468.0928 535.4215 468.5749 462.4223 469.0570 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