#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:17:30 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1066 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000511.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_1000511 loop_ _publ_author_name 'Burns, P. C.' 'Hawthorne, F. C.' _publ_section_title ; Hydrogen bonding in borcarite, an unusual borate-carbonate mineral Locality: Yakutskaya, Russia ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 297 _journal_page_last 304 _journal_paper_doi 10.1180/minmag.1995.059.395.13 _journal_volume 59 _journal_year 1995 _chemical_compound_source R110094 _chemical_formula_sum 'C2 H6 B4 Ca4 Mg O18' _chemical_name_mineral Borcarite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 102.04 _cell_angle_gamma 90 _cell_length_a 17.840 _cell_length_b 8.380 _cell_length_c 4.445 _cell_volume 649.906 _exptl_crystal_density_diffrn 2.790 _cod_original_formula_sum 'Ca4 Mg B4 C2 O18 H6' _cod_database_code 9009498 _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 R110094.rod _rod_data_source.block 3500000 _rod_database.code 1000511 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 9009498 COD http://www.crystallography.net/cod/9009498.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 135.3290 0.0000000E+00 135.8112 0.7369100 136.2933 1.638649 136.7754 2.475118 137.2575 2.889541 137.7396 2.555144 138.2217 2.538298 138.7039 2.849744 139.1860 3.241341 139.6681 3.171994 140.1502 2.688689 140.6323 3.110776 141.1144 4.920425 141.5966 6.524811 142.0787 6.618818 142.5608 6.223765 143.0429 5.354539 143.5250 4.414469 144.0071 3.442898 144.4893 2.442314 144.9714 1.412107 145.4535 0.2008990 145.9356 0.8910010 146.4177 1.580850 146.8998 1.817836 147.3820 1.737150 147.8641 1.310527 148.3462 0.5058960 148.8283 0.3937520 149.3104 1.590907 149.7925 2.793991 150.2747 3.687710 150.7568 3.630147 151.2389 3.886474 151.7210 4.836956 152.2031 6.760569 152.6852 8.453695 153.1674 9.661545 153.6495 10.69319 154.1316 12.00673 154.6137 13.91812 155.0958 15.87363 155.5779 17.60927 156.0601 18.75009 156.5422 20.49384 157.0243 23.32818 157.5064 26.85552 157.9885 30.30605 158.4706 33.93917 158.9528 37.14745 159.4349 39.57300 159.9170 40.69498 160.3991 41.86240 160.8812 43.20073 161.3633 44.83033 161.8455 47.06715 162.3276 50.63448 162.8097 54.45084 163.2918 57.88474 163.7739 60.41454 164.2560 63.00853 164.7382 66.04684 165.2203 69.48399 165.7024 73.14602 166.1845 76.90266 166.6666 80.88691 167.1487 85.18341 167.6309 90.14662 168.1130 95.15375 168.5951 100.3750 169.0772 105.5956 169.5593 109.3232 170.0414 111.3504 170.5236 111.1830 171.0057 108.1853 171.4878 100.6094 171.9699 91.28909 172.4520 82.16978 172.9341 73.24282 173.4163 64.92265 173.8984 57.05821 174.3805 50.00088 174.8626 44.53088 175.3447 41.69675 175.8268 40.06433 176.3090 37.99247 176.7911 35.49002 177.2732 33.27407 177.7553 31.62153 178.2374 30.42841 178.7195 29.76389 179.2017 30.28909 179.6838 31.13493 180.1659 30.84628 180.6480 29.37345 181.1301 27.56767 181.6122 26.03218 182.0944 24.78426 182.5765 23.91781 183.0586 23.36842 183.5407 23.22414 184.0228 23.90481 184.5049 25.53584 184.9871 27.20437 185.4692 27.56929 185.9513 26.87277 186.4334 26.37998 186.9155 26.59966 187.3976 27.47017 187.8798 28.89983 188.3619 30.94217 188.8440 33.26444 189.3261 35.15809 189.8082 36.70619 190.2903 38.82437 190.7725 42.11814 191.2546 46.47379 191.7367 51.02323 192.2188 55.80443 192.7009 60.61409 193.1830 65.04608 193.6652 69.15427 194.1473 72.85975 194.6294 76.08663 195.1115 78.84235 195.5936 81.08914 196.0757 82.70156 196.5579 84.02178 197.0400 85.61666 197.5221 87.47684 198.0042 89.67339 198.4863 92.30846 198.9684 95.37101 199.4506 98.64534 199.9327 102.1027 200.4148 105.7379 200.8969 109.5063 201.3790 113.4549 201.8611 117.4943 202.3433 121.1992 202.8254 124.3914 203.3075 129.3871 203.7896 136.6456 204.2717 145.4507 204.7538 153.8902 205.2360 161.8458 205.7181 169.9803 206.2002 178.7865 206.6823 188.3362 207.1644 197.8702 207.6465 207.8461 208.1287 217.4728 208.6108 225.1588 209.0929 231.5606 209.5750 234.2869 210.0571 231.9613 210.5392 224.5319 211.0214 212.1662 211.5035 193.4347 211.9856 170.3190 212.4677 148.5210 212.9498 127.3362 213.4319 108.9105 213.9140 94.60850 214.3962 85.12144 214.8783 77.20998 215.3604 70.72621 215.8425 65.60749 216.3246 61.95871 216.8067 59.98722 217.2889 59.00193 217.7710 58.57808 218.2531 58.67343 218.7352 59.46639 219.2173 61.05630 219.6994 63.37364 220.1816 66.02129 220.6637 69.17351 221.1458 72.42088 221.6279 75.37758 222.1100 77.72024 222.5921 80.71233 223.0743 84.64085 223.5564 89.29937 224.0385 93.91073 224.5206 98.19401 225.0027 102.7074 225.4848 107.8347 225.9670 113.7892 226.4491 119.7710 226.9312 125.8670 227.4133 131.9779 227.8954 137.9237 228.3775 143.6743 228.8597 149.0981 229.3418 154.1337 229.8239 159.0261 230.3060 162.9650 230.7881 165.5732 231.2702 167.1304 231.7524 168.8871 232.2345 171.0098 232.7166 173.0713 233.1987 174.7076 233.6808 175.5019 234.1629 176.6579 234.6451 178.2236 235.1272 180.2199 235.6093 182.8025 236.0914 186.3172 236.5735 190.0195 237.0556 193.3813 237.5378 195.9134 238.0199 199.0046 238.5020 202.7724 238.9841 207.2552 239.4662 212.3508 239.9483 218.2895 240.4305 224.4853 240.9126 230.7207 241.3947 237.0721 241.8768 243.3447 242.3589 249.7363 242.8410 256.0270 243.3232 261.6833 243.8053 267.3710 244.2874 271.4667 244.7695 273.1777 245.2516 272.5356 245.7337 269.5022 246.2159 264.0880 246.6980 256.2350 247.1801 245.8573 247.6622 232.3587 248.1443 217.0820 248.6264 200.5402 249.1086 181.6669 249.5907 163.8108 250.0728 146.9209 250.5549 131.1087 251.0370 116.6493 251.5191 103.4344 252.0013 91.71747 252.4834 81.52626 252.9655 73.17740 253.4476 65.79154 253.9297 59.39308 254.4118 53.95940 254.8940 49.36299 255.3761 45.83472 255.8582 42.71456 256.3403 39.69655 256.8224 36.59182 257.3046 34.26141 257.7867 32.92134 258.2688 32.23352 258.7509 31.53543 259.2330 30.67216 259.7151 30.12937 260.1973 30.20245 260.6794 31.10477 261.1615 31.63029 261.6436 31.60752 262.1257 31.35352 262.6078 31.41751 263.0900 31.91495 263.5721 32.45263 264.0542 32.82288 264.5363 32.94146 265.0184 33.55690 265.5005 34.87643 265.9827 36.46141 266.4648 37.58881 266.9469 37.93824 267.4290 38.75882 267.9111 40.63345 268.3932 43.65117 268.8754 46.14896 269.3575 48.12775 269.8396 49.58214 270.3217 50.49014 270.8038 50.86633 271.2859 50.61278 271.7681 49.54913 272.2502 47.71167 272.7323 46.02975 273.2144 44.59404 273.6965 43.18916 274.1786 41.75936 274.6608 40.42522 275.1429 38.27407 275.6250 34.77851 276.1071 30.20466 276.5892 26.49524 277.0714 23.89933 277.5535 21.62907 278.0356 18.83452 278.5177 15.41354 278.9998 12.54945 279.4819 10.60567 279.9641 9.368702 280.4462 7.997478 280.9283 6.446018 281.4104 4.938362 281.8925 3.621407 282.3746 2.495541 282.8568 1.534641 283.3389 0.7524380 283.8210 0.1192860 284.3031 0.4674640 284.7852 1.021000 285.2673 1.426960 285.7495 1.497318 286.2316 1.269848 286.7137 1.270897 287.1958 1.611610 287.6779 2.144314 288.1600 2.585781 288.6422 2.935684 289.1243 3.256413 289.6064 3.688587 290.0885 4.162758 290.5706 4.224415 291.0527 3.755367 291.5349 3.055706 292.0170 2.512554 292.4991 2.134792 292.9812 1.974358 293.4633 2.369286 293.9454 3.034485 294.4276 2.885384 294.9097 1.712769 295.3918 0.3737830 295.8739 7.4215002E-02 296.3560 0.6207890 296.8381 1.144974 297.3203 1.215923 297.8024 0.9831430 298.2845 0.7232510 298.7666 0.4313580 299.2487 0.1485860 299.7308 8.0220001E-03 300.2130 6.8614997E-02 300.6951 0.3173980 301.1772 1.067669 301.6593 1.947910 302.1414 2.344860 302.6235 2.274761 303.1057 2.207703 303.5878 2.615734 304.0699 3.288689 304.5520 3.815971 305.0341 3.853451 305.5162 3.899700 305.9984 4.739056 306.4805 6.214546 306.9626 7.381008 307.4447 7.167660 307.9268 6.419613 308.4089 6.240219 308.8911 7.115200 309.3732 8.324329 309.8553 9.491753 310.3374 10.56721 310.8195 11.39967 311.3016 11.45782 311.7838 11.41107 312.2659 11.90882 312.7480 13.36345 313.2301 14.83220 313.7122 15.79175 314.1943 16.36695 314.6765 16.79604 315.1586 16.91589 315.6407 17.13501 316.1228 17.81042 316.6049 19.02448 317.0870 20.28621 317.5692 21.46452 318.0513 22.58207 318.5334 23.61510 319.0155 24.63351 319.4976 25.48954 319.9797 26.12866 320.4619 26.55704 320.9440 26.72980 321.4261 26.68755 321.9082 26.37032 322.3903 25.72968 322.8724 24.19189 323.3546 22.80716 323.8367 22.00787 324.3188 21.79670 324.8009 21.35833 325.2830 20.32889 325.7651 19.15133 326.2473 18.12528 326.7294 17.55215 327.2115 16.88778 327.6936 15.89219 328.1757 14.70028 328.6578 13.94966 329.1400 14.25372 329.6221 14.49640 330.1042 14.15000 330.5863 12.31129 331.0684 11.39425 331.5505 11.88241 332.0327 13.20564 332.5148 14.10180 332.9969 14.32854 333.4790 14.44929 333.9611 14.67783 334.4432 15.09628 334.9254 15.24744 335.4075 14.91383 335.8896 14.49296 336.3717 14.63936 336.8538 15.74355 337.3359 16.45007 337.8180 16.24275 338.3001 15.14424 338.7823 14.53708 339.2644 14.65216 339.7465 14.82038 340.2286 14.31428 340.7107 13.01189 341.1928 11.78452 341.6750 10.78886 342.1571 9.995163 342.6392 9.420990 343.1213 9.089699 343.6034 8.852459 344.0855 8.677036 344.5677 8.546040 345.0498 8.116428 345.5319 7.204758 346.0140 6.197151 346.4961 6.016857 346.9782 6.626797 347.4604 7.034229 347.9425 6.458950 348.4246 5.209148 348.9067 4.390186 349.3888 4.104576 349.8709 4.076370 350.3531 4.167904 350.8352 4.276443 351.3173 4.035610 351.7994 2.809380 352.2815 1.326717 352.7636 0.9352260 353.2458 1.636471 353.7279 2.472599 354.2100 2.708096 354.6921 2.506851 355.1742 2.159462 355.6563 1.635223 356.1385 1.146328 356.6206 0.8335270 357.1027 0.7078130 357.5848 0.8239780 358.0669 1.627674 358.5490 2.488304 359.0312 2.720947 359.5133 1.923393 359.9954 1.088051 360.4775 0.8238790 360.9596 0.9378620 361.4417 1.024284 361.9239 1.039688 362.4060 0.8901440 362.8881 0.3757250 363.3702 0.6687130 363.8523 1.287565 364.3344 0.8212050 364.8166 0.1122550 365.2987 0.8131030 365.7808 1.054283 366.2629 1.094555 366.7450 0.9303590 367.2271 0.5664500 367.7093 0.2430840 368.1914 0.1931690 368.6735 0.4678880 369.1556 0.3973690 369.6377 0.5392460 370.1198 1.171238 370.6020 1.304956 371.0841 1.081163 371.5662 1.034824 372.0483 1.505238 372.5304 1.738491 373.0125 1.286085 373.4947 0.3915250 373.9768 1.132029 374.4589 0.5275040 374.9410 0.6779590 375.4231 1.259258 375.9052 1.003708 376.3874 0.7382430 376.8695 0.7435470 377.3516 1.009121 377.8337 1.071753 378.3158 0.9028850 378.7979 0.6175040 379.2801 0.2285940 379.7622 0.2868560 380.2443 0.4210410 380.7264 9.1833003E-02 381.2085 0.9075640 381.6906 0.9604680 382.1728 0.2336580 382.6549 0.3943980 383.1370 0.1581380 383.6191 0.7117770 384.1012 1.274876 384.5833 1.394096 385.0655 1.351643 385.5476 1.508444 386.0297 1.821512 386.5118 2.129349 386.9939 2.317516 387.4760 2.471668 387.9582 2.751116 388.4403 3.162666 388.9224 3.535469 389.4045 3.607512 389.8866 3.582846 390.3687 3.763300 390.8509 4.428762 391.3330 5.132111 391.8151 5.544081 392.2972 5.719984 392.7793 5.892817 393.2614 6.010592 393.7436 6.272871 394.2257 6.887695 394.7078 8.084816 395.1899 9.147541 395.6720 9.644520 396.1541 9.876863 396.6363 10.32876 397.1184 11.27192 397.6005 12.37325 398.0826 13.50567 398.5647 14.63891 399.0468 15.68822 399.5290 16.65167 400.0111 17.54522 400.4932 18.37247 400.9753 19.13571 401.4574 19.91420 401.9395 20.65913 402.4217 21.35065 402.9038 21.97240 403.3859 22.36852 403.8680 22.94128 404.3501 23.89159 404.8322 25.26296 405.3144 26.87857 405.7965 28.74566 406.2786 30.79859 406.7607 33.07379 407.2428 35.76504 407.7249 37.98311 408.2071 39.07330 408.6892 39.27635 409.1713 40.20648 409.6534 41.99124 410.1355 43.80177 410.6176 44.89914 411.0998 45.37922 411.5819 45.63213 412.0640 45.72902 412.5461 45.64444 413.0282 45.44058 413.5103 45.06797 413.9925 44.24361 414.4746 42.60492 414.9567 40.46717 415.4388 38.26379 415.9209 35.99392 416.4030 33.87821 416.8852 32.32202 417.3673 30.99117 417.8494 29.33031 418.3315 26.32408 418.8136 23.58196 419.2957 22.16304 419.7779 21.96155 420.2600 22.16432 420.7421 22.86695 421.2242 23.49393 421.7063 23.62025 422.1884 22.89383 422.6706 22.42415 423.1527 22.47131 423.6348 22.89324 424.1169 23.45288 424.5990 24.29276 425.0811 25.08770 425.5633 25.71715 426.0454 26.13888 426.5275 26.58602 427.0096 26.98783 427.4917 27.56115 427.9738 28.43213 428.4560 29.71917 428.9381 31.00817 429.4202 32.30534 429.9023 33.55862 430.3844 34.59290 430.8665 35.33227 431.3487 35.95106 431.8308 36.46774 432.3129 36.93274 432.7950 38.19242 433.2771 40.46411 433.7592 42.75928 434.2414 43.68251 434.7235 43.35020 435.2056 43.10062 435.6877 43.49767 436.1698 44.12762 436.6519 44.12605 437.1341 43.49919 437.6162 42.53010 438.0983 41.40485 438.5804 40.15899 439.0625 38.83509 439.5446 37.48581 440.0268 35.75865 440.5089 33.11122 440.9910 29.90198 441.4731 26.82667 441.9552 23.93472 442.4373 21.38257 442.9195 19.32303 443.4016 17.75230 443.8837 16.31992 444.3658 14.94083 444.8479 13.59764 445.3300 12.29075 445.8122 10.93955 446.2943 9.712505 446.7764 8.514843 447.2585 7.449093 447.7406 6.781521 448.2227 7.214138 448.7049 7.358494 449.1870 6.643112 449.6691 4.819139 450.1512 3.713276 450.6333 3.723917 451.1154 4.032276 451.5976 3.831861 452.0797 2.939438 452.5618 2.173706 453.0439 1.715157 453.5260 1.438215 454.0081 0.8326870 454.4903 0.1835610 454.9724 1.001457 455.4545 1.224840 455.9366 0.9233470 456.4187 0.5127410 456.9008 3.9237998E-02 457.3830 0.4340900 457.8651 6.3198000E-02 458.3472 0.8066040 458.8293 1.274006 459.3114 0.8530540 459.7935 9.3042001E-02 460.2757 0.4339180 460.7578 0.7246000 461.2399 0.7827910 461.7220 0.3388940 462.2041 0.1875460 462.6862 0.2727490 463.1684 0.3207780 463.6505 0.6175960 464.1326 0.4560170 464.6147 1.950510 465.0968 2.649786 465.5789 1.282753 466.0611 2.3705000E-02 466.5432 0.6068340 467.0253 0.5072670 467.5074 0.3993070 467.9895 0.2028620 468.4716 0.1431520 468.9538 0.3670730 469.4359 1.150856 469.9180 1.557201 470.4001 1.181198 470.8822 0.7110140 471.3643 1.361149 471.8465 3.709518 472.3286 5.474634 472.8107 5.923563 473.2928 5.288166 473.7749 4.937883 474.2570 4.918194 474.7392 4.954472 475.2213 4.685001 475.7034 4.216118 476.1855 4.388931 476.6676 5.422169 477.1497 6.662312 477.6319 7.166164 478.1140 7.123394 478.5961 7.140965 479.0782 7.559906 479.5603 8.130100 480.0424 8.548340 480.5246 8.837055 481.0067 9.163712 481.4888 9.545208 481.9709 10.05884 482.4530 10.82663 482.9352 12.03202 483.4173 13.08793 483.8994 13.76375 484.3815 14.14622 484.8636 14.36102 485.3457 13.93076 485.8279 13.85315 486.3100 14.79098 486.7921 16.73852 487.2742 17.53195 487.7563 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0.0000000E+00