#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:36:14 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1182 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000599.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_1000599 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 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 R110094.rod _rod_data_source.block 3500000 _rod_database.code 1000599 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 145.1185 0.0000000E+00 145.6006 6.8770997E-02 146.0827 0.6141360 146.5648 0.3652950 147.0469 3.1815000E-02 147.5291 0.3414150 148.0112 1.918091 148.4933 4.216217 148.9754 6.186600 149.4575 7.475754 149.9396 8.969589 150.4218 10.87712 150.9039 13.14557 151.3860 15.73474 151.8681 18.67001 152.3502 21.90340 152.8323 24.94978 153.3145 27.84535 153.7966 30.51578 154.2787 32.91260 154.7608 35.12198 155.2429 37.31833 155.7250 39.53123 156.2072 41.71315 156.6893 43.83435 157.1714 45.57706 157.6535 47.56290 158.1356 50.21855 158.6177 53.44479 159.0999 56.73250 159.5820 59.54340 160.0641 61.76379 160.5462 64.68526 161.0283 68.53473 161.5104 72.86853 161.9926 77.57831 162.4747 83.18590 162.9568 89.01614 163.4389 94.74313 163.9210 100.9609 164.4031 108.9879 164.8853 119.5974 165.3674 131.8531 165.8495 144.0792 166.3316 157.5291 166.8137 170.9589 167.2958 183.9298 167.7780 196.2156 168.2601 205.8308 168.7422 213.1380 169.2243 217.3495 169.7064 214.8680 170.1885 203.4233 170.6707 186.7711 171.1528 166.4074 171.6349 143.1911 172.1170 120.1576 172.5991 99.16656 173.0812 80.19339 173.5634 63.76820 174.0455 50.57031 174.5276 39.66508 175.0097 31.31765 175.4918 25.23149 175.9739 20.53802 176.4561 16.52026 176.9382 13.37954 177.4203 10.14314 177.9024 6.149368 178.3845 2.573418 178.8666 8.6220004E-02 179.3488 1.239609 179.8309 1.772514 180.3130 1.916008 180.7951 1.325180 181.2772 1.140038 181.7593 1.642082 182.2415 2.309898 182.7236 2.758614 183.2057 2.898811 183.6878 2.915283 184.1699 3.127678 184.6520 3.979042 185.1342 4.036484 185.6163 2.614944 186.0984 0.6639250 186.5805 0.6837080 187.0626 1.058586 187.5447 1.194298 188.0269 2.457703 188.5090 5.119583 188.9911 7.560715 189.4732 9.251709 189.9553 10.51707 190.4374 11.93203 190.9196 13.74004 191.4017 15.59654 191.8838 16.96371 192.3659 17.81150 192.8480 18.70094 193.3301 20.00179 193.8123 21.57735 194.2944 22.93037 194.7765 23.89050 195.2586 24.62499 195.7407 25.06514 196.2228 25.19418 196.7050 25.96931 197.1871 28.25950 197.6692 32.01032 198.1513 36.00827 198.6334 40.21926 199.1155 44.45970 199.5977 48.46082 200.0798 52.25344 200.5619 56.28442 201.0440 60.92972 201.5261 66.21298 202.0082 72.16906 202.4904 78.06392 202.9725 85.25538 203.4546 94.64632 203.9367 106.3060 204.4188 119.6953 204.9009 134.1874 205.3831 149.8110 205.8652 166.4810 206.3473 186.3354 206.8294 205.5388 207.3115 222.9501 207.7936 237.7928 208.2758 248.7610 208.7579 254.1110 209.2400 254.1517 209.7221 246.6135 210.2042 229.5179 210.6863 207.8168 211.1685 183.0061 211.6506 156.1653 212.1327 129.6907 212.6148 106.7850 213.0969 88.44439 213.5790 72.88921 214.0612 59.98616 214.5433 49.70276 215.0254 42.33407 215.5075 37.89294 215.9896 35.26418 216.4717 32.94821 216.9539 30.73235 217.4360 29.57568 217.9181 30.02886 218.4002 31.27737 218.8823 32.39200 219.3644 33.14234 219.8466 34.26175 220.3287 36.91905 220.8108 41.39722 221.2929 45.82343 221.7750 49.72699 222.2571 53.53527 222.7393 57.77699 223.2214 62.56490 223.7035 67.72954 224.1856 73.09031 224.6677 78.60853 225.1498 84.35620 225.6320 90.81625 226.1141 97.40502 226.5962 103.1111 227.0783 107.6687 227.5604 111.6483 228.0425 115.7359 228.5247 119.8215 229.0068 123.3456 229.4889 125.9461 229.9710 127.8258 230.4531 129.5182 230.9352 131.0286 231.4174 132.0554 231.8995 131.8808 232.3816 131.0473 232.8637 131.0816 233.3458 133.0830 233.8279 136.5535 234.3101 139.8307 234.7922 142.4146 235.2743 145.6090 235.7564 150.0356 236.2385 155.5132 236.7206 161.6536 237.2028 168.3239 237.6849 175.4703 238.1670 182.8410 238.6491 190.1303 239.1312 198.2934 239.6133 207.7663 240.0955 218.1951 240.5776 229.2328 241.0597 240.8338 241.5418 252.8240 242.0239 264.1506 242.5060 275.5721 242.9882 285.0741 243.4703 293.1542 243.9524 299.0865 244.4345 301.9063 244.9166 301.0722 245.3987 296.6699 245.8809 289.0091 246.3630 276.8679 246.8451 262.5170 247.3272 245.5434 247.8093 226.9443 248.2914 207.8823 248.7736 188.8518 249.2557 170.0509 249.7378 152.4287 250.2199 134.9065 250.7020 120.1854 251.1841 109.6094 251.6663 101.6660 252.1484 94.77869 252.6305 88.14544 253.1126 81.97417 253.5947 76.75787 254.0768 72.62383 254.5590 69.55121 255.0411 68.03457 255.5232 67.35873 256.0053 66.55212 256.4874 65.21862 256.9695 63.99261 257.4517 64.41051 257.9338 68.93832 258.4159 72.23360 258.8980 73.49632 259.3801 73.84587 259.8622 74.12119 260.3444 74.64886 260.8265 75.88051 261.3086 78.70054 261.7907 84.35093 262.2728 89.81730 262.7549 94.34545 263.2371 99.04398 263.7192 104.9577 264.2013 112.3814 264.6834 120.9475 265.1655 130.2045 265.6476 140.4285 266.1298 150.7212 266.6119 161.2816 267.0940 171.8355 267.5761 182.0957 268.0582 192.0497 268.5403 201.7771 269.0225 211.5793 269.5046 221.7162 269.9867 230.0595 270.4688 236.7535 270.9509 241.4863 271.4330 243.9111 271.9152 244.0111 272.3973 242.1733 272.8794 238.8308 273.3615 233.7254 273.8436 226.1869 274.3257 215.4018 274.8079 202.7025 275.2900 188.9119 275.7721 174.0941 276.2542 158.6286 276.7363 142.2302 277.2184 125.3371 277.7006 110.0328 278.1827 96.63845 278.6648 84.70381 279.1469 74.21913 279.6290 65.12144 280.1111 56.84536 280.5933 49.05400 281.0754 41.96017 281.5575 35.77760 282.0396 30.70206 282.5217 26.28886 283.0038 22.29588 283.4860 18.73560 283.9681 15.65092 284.4502 13.15292 284.9323 11.10512 285.4144 9.191879 285.8965 7.541504 286.3787 5.721481 286.8608 2.920715 287.3429 0.3783040 287.8250 2.360466 288.3071 2.110924 288.7892 0.6761860 289.2714 0.5153200 289.7535 1.500420 290.2356 2.100319 290.7177 2.043137 291.1998 1.531403 291.6819 1.125298 292.1641 1.013016 292.6462 0.8953090 293.1283 0.2230760 293.6104 0.9139710 294.0925 1.564354 294.5746 1.070030 295.0568 0.1243210 295.5389 1.268761 296.0210 2.421112 296.5031 3.106697 296.9852 2.453827 297.4673 0.9380650 297.9495 0.1387710 298.4316 4.8027001E-02 298.9137 0.7415470 299.3958 0.7467580 299.8779 9.8801002E-02 300.3600 0.8978960 300.8422 0.8257370 301.3243 0.3382420 301.8064 0.2214050 302.2885 0.8168950 302.7706 1.643127 303.2527 2.338287 303.7349 3.035004 304.2170 3.187302 304.6991 1.866241 305.1812 1.8805999E-02 305.6633 0.9789580 306.1454 0.6832580 306.6276 0.1933590 307.1097 0.5795060 307.5918 1.802383 308.0739 3.008827 308.5560 3.985619 309.0381 4.647598 309.5203 4.686768 310.0024 3.999107 310.4845 3.994148 310.9666 6.267700 311.4487 10.25387 311.9308 13.07679 312.4130 13.73253 312.8951 13.71971 313.3772 14.21592 313.8593 15.19785 314.3414 16.68826 314.8235 19.19006 315.3057 22.29713 315.7878 24.71349 316.2699 26.00276 316.7520 27.16131 317.2341 29.20679 317.7162 31.72783 318.1984 33.78379 318.6805 35.11262 319.1626 35.60914 319.6447 34.87932 320.1268 32.61087 320.6089 31.03082 321.0911 32.51595 321.5732 35.02922 322.0553 35.75661 322.5374 33.56285 323.0195 30.44250 323.5016 28.45361 323.9838 27.58303 324.4659 26.62434 324.9480 25.00887 325.4301 23.18499 325.9122 21.75272 326.3943 20.76051 326.8765 19.73612 327.3586 18.05163 327.8407 15.93453 328.3228 14.79009 328.8049 15.43243 329.2870 16.47788 329.7692 16.42440 330.2513 15.36493 330.7334 14.31705 331.2155 13.58943 331.6976 13.24953 332.1797 13.51137 332.6619 14.50414 333.1440 15.80148 333.6261 17.32300 334.1082 18.90733 334.5903 20.11225 335.0724 20.63773 335.5546 20.78799 336.0367 20.91183 336.5188 21.00997 337.0009 21.11430 337.4830 21.47538 337.9651 21.76056 338.4473 21.29436 338.9294 19.55595 339.4115 17.76389 339.8936 17.02177 340.3757 17.18930 340.8578 17.24848 341.3400 16.82302 341.8221 16.09445 342.3042 15.36292 342.7863 14.63175 343.2684 13.86488 343.7505 12.93767 344.2327 11.96415 344.7148 11.22920 345.1969 10.80664 345.6790 10.49609 346.1611 10.22941 346.6432 10.05686 347.1254 10.11349 347.6075 11.04375 348.0896 11.91378 348.5717 11.15814 349.0538 8.574089 349.5359 6.300606 350.0181 6.291512 350.5002 7.965355 350.9823 8.516701 351.4644 6.548103 351.9465 4.437302 352.4286 4.126289 352.9108 5.257988 353.3929 6.000786 353.8750 5.427040 354.3571 3.975861 354.8392 2.699837 355.3214 1.447021 355.8035 0.6351320 356.2856 0.6941760 356.7677 1.254768 357.2498 1.662521 357.7319 1.721809 358.2141 1.615112 358.6962 1.712074 359.1783 2.125092 359.6604 2.119553 360.1425 0.8022990 360.6246 0.5239410 361.1068 0.2485500 361.5889 1.642387 362.0710 3.392601 362.5531 3.480598 363.0352 1.930862 363.5173 1.148239 363.9995 2.106941 364.4816 2.788361 364.9637 1.771919 365.4458 0.3226620 365.9279 1.826653 366.4100 1.826832 366.8922 0.7623370 367.3743 3.5682999E-02 367.8564 0.1512910 368.3385 0.3151320 368.8206 0.6197810 369.3027 0.8924790 369.7849 0.8721080 370.2670 0.4998630 370.7491 3.2471001E-02 371.2312 0.1406630 371.7133 0.2171290 372.1954 0.1144490 372.6776 1.016438 373.1597 2.097763 373.6418 2.387280 374.1239 1.965042 374.6060 1.439793 375.0881 1.322178 375.5703 1.587437 376.0524 1.374371 376.5345 0.1486470 377.0166 1.194157 377.4987 0.8091010 377.9808 0.1600990 378.4630 0.3230250 378.9451 0.9683110 379.4272 2.943779 379.9093 3.724945 380.3914 2.311333 380.8735 1.332573 381.3557 1.155560 381.8378 1.207672 382.3199 0.9723360 382.8020 0.4319650 383.2841 3.9471000E-02 383.7662 0.3773880 384.2484 1.595314 384.7305 2.500713 385.2126 3.016567 385.6947 3.272968 386.1768 2.952602 386.6589 2.418262 387.1411 2.363007 387.6232 3.256222 388.1053 4.849415 388.5874 6.311905 389.0695 7.860573 389.5516 8.819401 390.0338 8.612785 390.5159 8.072918 390.9980 7.972546 391.4801 8.524662 391.9622 9.341526 392.4443 9.790810 392.9265 9.753250 393.4086 10.51416 393.8907 12.90649 394.3728 15.53371 394.8549 17.72443 395.3370 19.46474 395.8192 20.85748 396.3013 21.77404 396.7834 22.39929 397.2655 23.33303 397.7476 24.61538 398.2297 26.09969 398.7119 27.80189 399.1940 29.63270 399.6761 31.48071 400.1582 33.30940 400.6403 35.16882 401.1224 37.09680 401.6046 39.10852 402.0867 41.13983 402.5688 42.95881 403.0509 45.08390 403.5330 48.15551 404.0151 52.19036 404.4973 56.42807 404.9794 60.59838 405.4615 64.74782 405.9436 68.85690 406.4257 72.81099 406.9078 76.99856 407.3900 81.97416 407.8721 87.60459 408.3542 92.96497 408.8363 98.35153 409.3184 103.1135 409.8005 106.8067 410.2827 109.4941 410.7648 111.2712 411.2469 112.0843 411.7290 112.1934 412.2111 112.2619 412.6932 112.9550 413.1754 112.0507 413.6575 108.4989 414.1396 103.5462 414.6217 98.18579 415.1038 92.67353 415.5859 87.23582 416.0681 82.09940 416.5502 77.28938 417.0323 72.64736 417.5144 67.80100 417.9965 63.42651 418.4786 59.45447 418.9608 56.25839 419.4429 54.50073 419.9250 54.47800 420.4071 55.61161 420.8892 56.36389 421.3713 56.79496 421.8535 56.69751 422.3356 55.19056 422.8177 53.76741 423.2998 53.51882 423.7819 54.56349 424.2640 56.43309 424.7462 58.77409 425.2283 61.64181 425.7104 63.91105 426.1925 64.60899 426.6746 65.75526 427.1567 68.04363 427.6389 71.11166 428.1210 74.27682 428.6031 77.15195 429.0852 80.21046 429.5673 84.70286 430.0494 91.26382 430.5316 96.80049 431.0137 99.22097 431.4958 101.3438 431.9779 105.1164 432.4600 110.5991 432.9421 116.2365 433.4243 120.9461 433.9064 124.8722 434.3885 128.8821 434.8706 133.5781 435.3527 136.8101 435.8348 136.5488 436.3170 134.0476 436.7991 131.2093 437.2812 128.6777 437.7633 125.5602 438.2454 121.1245 438.7275 115.3777 439.2097 108.2992 439.6918 99.37017 440.1739 89.91084 440.6560 81.93012 441.1381 75.38589 441.6202 69.32620 442.1024 63.68618 442.5845 58.28832 443.0666 52.86528 443.5487 47.41855 444.0308 42.46764 444.5129 38.47932 444.9951 35.37795 445.4772 32.15834 445.9593 28.34787 446.4414 25.00087 446.9235 22.78036 447.4056 21.12143 447.8878 19.00806 448.3699 16.11284 448.8520 13.22209 449.3341 11.58804 449.8162 11.80849 450.2983 11.64847 450.7805 10.85667 451.2626 9.978882 451.7447 9.344048 452.2268 8.868748 452.7089 8.264885 453.1910 7.338932 453.6732 6.147823 454.1553 4.907940 454.6374 3.436882 455.1195 2.244495 455.6016 1.395199 456.0837 0.8243790 456.5659 0.5865970 457.0480 0.6469420 457.5301 0.7266580 458.0122 0.4300420 458.4943 0.2298660 458.9764 0.4465520 459.4586 0.1898990 459.9407 0.6886940 460.4228 0.4611280 460.9049 0.2262230 461.3870 0.9168130 461.8691 1.470921 462.3513 1.932442 462.8334 2.523312 463.3155 3.215488 463.7976 3.171734 464.2797 1.727081 464.7618 8.7935999E-02 465.2440 0.9333720 465.7261 0.8115350 466.2082 0.6098440 466.6903 0.5848010 467.1724 0.6622090 467.6545 0.6506840 468.1367 0.5631410 468.6188 0.8474240 469.1009 1.954884 469.5830 3.634731 470.0651 4.637306 470.5472 4.117149 471.0294 4.074150 471.5115 5.275177 471.9936 7.120319 472.4757 9.093586 472.9578 10.99025 473.4399 12.37534 473.9221 12.58333 474.4042 11.23927 474.8863 10.91544 475.3684 12.39452 475.8505 13.93211 476.3326 14.77567 476.8148 15.25733 477.2969 16.01279 477.7790 17.34765 478.2611 19.04884 478.7432 20.65279 479.2253 22.08422 479.7075 23.61602 480.1896 25.13104 480.6717 26.87099 481.1538 29.14697 481.6359 31.83020 482.1180 34.39832 482.6002 36.36731 483.0823 37.99825 483.5644 40.26474 484.0465 43.49553 484.5286 46.08255 485.0107 46.54889 485.4929 46.37373 485.9750 47.62505 486.4571 50.90055 486.9392 53.50199 487.4213 53.36007 487.9034 51.42543 488.3856 49.88337 488.8677 49.14146 489.3498 48.20398 489.8319 46.22824 490.3140 43.20079 490.7961 39.96278 491.2783 36.10398 491.7604 32.44064 492.2425 29.30062 492.7246 26.60773 493.2067 24.29526 493.6888 22.34882 494.1710 20.48203 494.6531 18.27131 495.1352 15.56523 495.6173 12.98573 496.0994 10.10639 496.5815 7.741077 497.0637 6.448360 497.5458 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524.5443 5.534634 525.0264 6.558838 525.5085 8.419983 525.9907 9.560574 526.4728 9.302948 526.9549 8.404324 527.4370 7.851704 527.9191 7.587166 528.4012 7.956379 528.8834 9.383850 529.3655 11.12318 529.8476 12.81308 530.3297 14.38282 530.8118 15.75177 531.2939 16.87546 531.7761 17.79042 532.2582 18.52579 532.7403 18.50224 533.2224 19.40979 533.7045 22.04510 534.1866 24.81115 534.6688 26.67602 535.1509 27.81047 535.6330 29.02722 536.1151 30.89912 536.5972 33.15574 537.0793 34.99106 537.5615 36.18372 538.0436 37.84473 538.5257 40.75267 539.0078 43.89548 539.4899 46.42593 539.9720 48.33150 540.4542 49.97051 540.9363 51.69497 541.4184 53.16052 541.9005 53.57431 542.3826 52.98891 542.8647 52.81374 543.3469 53.94507 543.8290 55.79282 544.3111 56.92977 544.7932 57.70062 545.2753 57.13609 545.7574 53.97904 546.2396 50.22050 546.7217 47.80473 547.2038 46.55865 547.6859 44.88034 548.1680 41.54567 548.6501 37.04370 549.1323 33.57332 549.6144 31.79796 550.0965 29.96374 550.5786 28.08098 551.0607 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