#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:35:19 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1169 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000588.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_1000588 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 R060591 _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 R060591.rod _rod_data_source.block 3500000 _rod_database.code 1000588 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 151.8681 0.0000000E+00 152.3502 0.1156460 152.8323 0.1148610 153.3145 0.9709630 153.7966 2.207977 154.2787 3.715416 154.7608 5.427246 155.2429 7.302689 155.7250 9.382149 156.2072 11.70930 156.6893 14.03136 157.1714 16.14349 157.6535 18.30531 158.1356 20.59590 158.6177 23.05071 159.0999 25.79198 159.5820 28.94645 160.0641 32.51482 160.5462 36.04395 161.0283 39.27805 161.5104 42.39654 161.9926 45.52232 162.4747 48.68283 162.9568 51.95317 163.4389 55.36983 163.9210 58.94861 164.4031 62.78751 164.8853 66.95733 165.3674 71.77155 165.8495 77.65683 166.3316 84.97910 166.8137 93.05547 167.2958 101.5559 167.7780 110.3427 168.2601 117.8393 168.7422 123.7335 169.2243 127.6548 169.7064 128.1115 170.1885 124.9251 170.6707 118.8873 171.1528 110.2654 171.6349 99.46526 172.1170 88.00403 172.5991 76.63835 173.0812 65.31780 173.5634 55.16798 174.0455 46.73787 174.5276 39.17336 175.0097 32.21159 175.4918 25.82966 175.9739 20.16479 176.4561 15.44639 176.9382 11.77149 177.4203 8.671890 177.9024 6.256676 178.3845 4.254364 178.8666 2.625229 179.3488 1.325310 179.8309 0.2440800 180.3130 0.7581860 180.7951 1.764885 181.2772 2.443031 181.7593 2.628944 182.2415 2.638405 182.7236 2.729477 183.2057 2.953835 183.6878 3.143906 184.1699 3.041222 184.6520 2.497314 185.1342 1.906380 185.6163 1.370750 186.0984 0.7513200 186.5805 9.6869998E-02 187.0626 1.217278 187.5447 2.565468 188.0269 4.122192 188.5090 5.924255 188.9911 7.737366 189.4732 9.465866 189.9553 11.17744 190.4374 13.02127 190.9196 15.13609 191.4017 17.21976 191.8838 18.84599 192.3659 20.01431 192.8480 21.03490 193.3301 21.95240 193.8123 22.81039 194.2944 23.76685 194.7765 24.82430 195.2586 26.05174 195.7407 27.48608 196.2228 29.12516 196.7050 30.87753 197.1871 32.65427 197.6692 34.46346 198.1513 36.45180 198.6334 38.68745 199.1155 41.10854 199.5977 43.64732 200.0798 46.31027 200.5619 49.14385 201.0440 52.22346 201.5261 55.59055 202.0082 59.05856 202.4904 62.49146 202.9725 66.13036 203.4546 70.07887 203.9367 74.36960 204.4188 79.04945 204.9009 84.14085 205.3831 89.60583 205.8652 95.62314 206.3473 102.1745 206.8294 109.2108 207.3115 117.0197 207.7936 125.4712 208.2758 133.9338 208.7579 141.7173 209.2400 149.8559 209.7221 154.6965 210.2042 156.7311 210.6863 155.7039 211.1685 150.9514 211.6506 142.5614 212.1327 131.6788 212.6148 119.6776 213.0969 105.5490 213.5790 92.68494 214.0612 80.54211 214.5433 69.89042 215.0254 61.36734 215.5075 55.14925 215.9896 50.57127 216.4717 46.80659 216.9539 43.96859 217.4360 41.90860 217.9181 40.71483 218.4002 40.24445 218.8823 40.46614 219.3644 41.37776 219.8466 42.69157 220.3287 43.98245 220.8108 45.14848 221.2929 46.91451 221.7750 49.66402 222.2571 52.95995 222.7393 56.24856 223.2214 59.38950 223.7035 62.63386 224.1856 66.32059 224.6677 70.39191 225.1498 74.63188 225.6320 79.23527 226.1141 83.91520 226.5962 88.16607 227.0783 91.85036 227.5604 95.29213 228.0425 99.10375 228.5247 103.0983 229.0068 106.3389 229.4889 108.1634 229.9710 108.9814 230.4531 109.6739 230.9352 110.2865 231.4174 110.8360 231.8995 111.3965 232.3816 111.9240 232.8637 112.2688 233.3458 112.2116 233.8279 111.9013 234.3101 111.7739 234.7922 111.7113 235.2743 112.0910 235.7564 113.1125 236.2385 114.6465 236.7206 116.4723 237.2028 118.4978 237.6849 120.6964 238.1670 123.0033 238.6491 125.3071 239.1312 127.9540 239.6133 131.2730 240.0955 134.9925 240.5776 138.6603 241.0597 141.9109 241.5418 144.9069 242.0239 148.4049 242.5060 152.9420 242.9882 157.3490 243.4703 161.6017 243.9524 165.4942 244.4345 168.8616 244.9166 171.6750 245.3987 173.7239 245.8809 174.0800 246.3630 172.2003 246.8451 169.0550 247.3272 165.0226 247.8093 159.8924 248.2914 153.2605 248.7736 144.8425 249.2557 134.9908 249.7378 125.2108 250.2199 115.0096 250.7020 105.5252 251.1841 96.96263 251.6663 89.19633 252.1484 82.08649 252.6305 75.51689 253.1126 69.65839 253.5947 64.90972 254.0768 62.02390 254.5590 59.55057 255.0411 57.22184 255.5232 55.31127 256.0053 54.21457 256.4874 54.10119 256.9695 54.64330 257.4517 55.04944 257.9338 54.97079 258.4159 55.18484 258.8980 55.74911 259.3801 56.58452 259.8622 57.60855 260.3444 58.79250 260.8265 60.17028 261.3086 61.81562 261.7907 64.03492 262.2728 66.06108 262.7549 67.42796 263.2371 68.82715 263.7192 70.93449 264.2013 73.93372 264.6834 77.55219 265.1655 81.42530 265.6476 85.62295 266.1298 89.93696 266.6119 94.46644 267.0940 99.07525 267.5761 103.5759 268.0582 107.9591 268.5403 112.3998 269.0225 117.1966 269.5046 122.5246 269.9867 127.2517 270.4688 131.1899 270.9509 134.6046 271.4330 137.6868 271.9152 140.4622 272.3973 142.9754 272.8794 145.4328 273.3615 147.7868 273.8436 148.7372 274.3257 148.2907 274.8079 146.4219 275.2900 143.0079 275.7721 138.0609 276.2542 131.9204 276.7363 124.6603 277.2184 116.2616 277.7006 107.3086 278.1827 97.26756 278.6648 87.16008 279.1469 77.52553 279.6290 68.42809 280.1111 60.07500 280.5933 52.61229 281.0754 46.09986 281.5575 40.21600 282.0396 35.02837 282.5217 30.38199 283.0038 26.20730 283.4860 22.49824 283.9681 19.17995 284.4502 16.24203 284.9323 13.69888 285.4144 11.48449 285.8965 9.638428 286.3787 7.994766 286.8608 6.411343 287.3429 4.947079 287.8250 3.814095 288.3071 3.152699 288.7892 2.774612 289.2714 2.388329 289.7535 1.983051 290.2356 1.647415 290.7177 1.432083 291.1998 1.317368 291.6819 1.260948 292.1641 1.279896 292.6462 1.303211 293.1283 1.248104 293.6104 1.124451 294.0925 0.9855610 294.5746 0.8570250 295.0568 0.7278100 295.5389 0.5660060 296.0210 0.3554230 296.5031 0.1605030 296.9852 4.9507000E-02 297.4673 9.4599999E-04 297.9495 5.0732002E-02 298.4316 8.8638000E-02 298.9137 0.1436040 299.3958 0.2323110 299.8779 0.3447380 300.3600 0.5457840 300.8422 1.081451 301.3243 1.731342 301.8064 2.062981 302.2885 1.784115 302.7706 1.301224 303.2527 1.104691 303.7349 1.211620 304.2170 1.298519 304.6991 1.234283 305.1812 1.065666 305.6633 0.8584400 306.1454 0.6216960 306.6276 0.3019290 307.1097 0.1335260 307.5918 0.6618730 308.0739 1.232197 308.5560 1.841385 309.0381 2.514072 309.5203 3.271515 310.0024 4.107040 310.4845 4.905037 310.9666 5.532417 311.4487 6.079208 311.9308 6.898098 312.4130 8.134743 312.8951 9.533131 313.3772 10.85106 313.8593 12.10253 314.3414 13.35320 314.8235 14.60891 315.3057 15.88643 315.7878 17.27220 316.2699 18.81566 316.7520 20.35521 317.2341 21.83961 317.7162 23.23956 318.1984 24.45955 318.6805 25.40946 319.1626 26.15971 319.6447 26.84799 320.1268 27.49255 320.6089 28.00336 321.0911 28.29456 321.5732 28.42868 322.0553 28.46444 322.5374 28.37892 323.0195 28.22581 323.5016 28.08169 323.9838 27.94681 324.4659 27.74742 324.9480 27.29689 325.4301 26.89596 325.9122 26.95815 326.3943 27.58498 326.8765 28.23764 327.3586 28.47237 327.8407 28.37072 328.3228 28.39123 328.8049 28.67513 329.2870 29.06869 329.7692 29.34342 330.2513 29.51925 330.7334 29.89229 331.2155 30.62913 331.6976 31.66260 332.1797 32.88705 332.6619 34.36015 333.1440 35.83118 333.6261 37.13260 334.1082 38.28038 334.5903 39.27441 335.0724 40.09148 335.5546 40.75842 336.0367 41.40011 336.5188 42.05093 337.0009 42.30186 337.4830 41.94419 337.9651 40.97269 338.4473 39.37725 338.9294 36.89139 339.4115 34.19908 339.8936 31.82391 340.3757 29.72637 340.8578 27.67932 341.3400 25.52962 341.8221 23.45879 342.3042 21.70255 342.7863 20.26572 343.2684 19.01881 343.7505 17.92960 344.2327 16.98084 344.7148 16.14127 345.1969 15.41607 345.6790 14.76699 346.1611 14.20121 346.6432 13.70226 347.1254 13.12744 347.6075 12.43125 348.0896 11.64465 348.5717 10.79204 349.0538 9.868069 349.5359 8.957600 350.0181 8.106373 350.5002 7.319750 350.9823 6.594837 351.4644 5.995256 351.9465 5.408009 352.4286 4.711952 352.9108 3.944096 353.3929 3.267939 353.8750 2.778355 354.3571 2.422377 354.8392 2.067776 355.3214 1.726522 355.8035 1.363340 356.2856 0.9153580 356.7677 0.4475560 357.2498 5.6561001E-02 357.7319 0.2403490 358.2141 0.4031560 358.6962 0.3207230 359.1783 6.7556001E-02 359.6604 0.2709870 360.1425 0.1769160 360.6246 5.6887001E-02 361.1068 0.3484900 361.5889 0.6836010 362.0710 0.9618070 362.5531 1.077168 363.0352 1.030821 363.5173 1.069592 363.9995 1.357534 364.4816 1.561026 364.9637 1.439379 365.4458 1.105936 365.9279 0.8682250 366.4100 0.9064410 366.8922 1.100218 367.3743 1.045708 367.8564 0.4497550 368.3385 3.7094001E-02 368.8206 2.4909999E-02 369.3027 0.1901050 369.7849 0.2922710 370.2670 0.2610130 370.7491 0.1516110 371.2312 3.8118001E-02 371.7133 7.1549997E-02 372.1954 0.2156260 372.6776 0.4174840 373.1597 0.6310160 373.6418 0.8663440 374.1239 1.097242 374.6060 1.237375 375.0881 1.197208 375.5703 0.9871180 376.0524 0.9514060 376.5345 1.251240 377.0166 1.535606 377.4987 1.761669 377.9808 1.914791 378.4630 1.928242 378.9451 1.769077 379.4272 1.587317 379.9093 1.760286 380.3914 2.609800 380.8735 3.288033 381.3557 3.761484 381.8378 4.076393 382.3199 4.191395 382.8020 4.145578 383.2841 4.110821 383.7662 4.283367 384.2484 4.689529 384.7305 5.122066 385.2126 5.588251 385.6947 6.077564 386.1768 6.614037 386.6589 7.170103 387.1411 7.691866 387.6232 8.141947 388.1053 8.545898 388.5874 8.955984 389.0695 9.202026 389.5516 9.800385 390.0338 11.08224 390.5159 12.60107 390.9980 13.93348 391.4801 14.96640 391.9622 15.92427 392.4443 17.09647 392.9265 18.50211 393.4086 19.92089 393.8907 21.38173 394.3728 22.79055 394.8549 24.03374 395.3370 25.15930 395.8192 26.34177 396.3013 27.76814 396.7834 29.33751 397.2655 30.66675 397.7476 31.64314 398.2297 32.66678 398.7119 33.93452 399.1940 35.38056 399.6761 36.95139 400.1582 38.66434 400.6403 40.43041 401.1224 42.07605 401.6046 43.63486 402.0867 45.48762 402.5688 47.89312 403.0509 50.48725 403.5330 52.78646 404.0151 54.78091 404.4973 56.89233 404.9794 59.26641 405.4615 61.90025 405.9436 64.87220 406.4257 68.20828 406.9078 71.56948 407.3900 74.69207 407.8721 77.56074 408.3542 80.27369 408.8363 83.15774 409.3184 85.63664 409.8005 87.41306 410.2827 88.47619 410.7648 88.74907 411.2469 88.17019 411.7290 86.83997 412.2111 84.90037 412.6932 82.36151 413.1754 79.34597 413.6575 75.65459 414.1396 71.61488 414.6217 67.39954 415.1038 63.09538 415.5859 58.94149 416.0681 55.15926 416.5502 51.77246 417.0323 48.86451 417.5144 46.42927 417.9965 44.35005 418.4786 42.57758 418.9608 41.12066 419.4429 40.06796 419.9250 39.49098 420.4071 39.19439 420.8892 38.60291 421.3713 37.30644 421.8535 36.31601 422.3356 35.78209 422.8177 35.47961 423.2998 35.30026 423.7819 35.18357 424.2640 35.04574 424.7462 34.80113 425.2283 34.45697 425.7104 34.16883 426.1925 33.76383 426.6746 33.56944 427.1567 33.73238 427.6389 34.14900 428.1210 34.69115 428.6031 35.32187 429.0852 35.95834 429.5673 36.38610 430.0494 36.51323 430.5316 36.77501 431.0137 37.32771 431.4958 38.01334 431.9779 38.74326 432.4600 39.50705 432.9421 40.32907 433.4243 41.33475 433.9064 42.44053 434.3885 43.26242 434.8706 43.72886 435.3527 44.03148 435.8348 44.40605 436.3170 44.68519 436.7991 44.54165 437.2812 43.84447 437.7633 42.77682 438.2454 41.45219 438.7275 39.87415 439.2097 38.14312 439.6918 36.28757 440.1739 34.31160 440.6560 32.15973 441.1381 29.79563 441.6202 27.59174 442.1024 25.78337 442.5845 24.12213 443.0666 22.28582 443.5487 20.26000 444.0308 18.35173 444.5129 16.79786 444.9951 15.57850 445.4772 14.39749 445.9593 13.22561 446.4414 12.15014 446.9235 11.17766 447.4056 10.28194 447.8878 9.444202 448.3699 8.660818 448.8520 7.998867 449.3341 7.579475 449.8162 7.570543 450.2983 7.321249 450.7805 6.749224 451.2626 6.054104 451.7447 5.188196 452.2268 4.278688 452.7089 3.617250 453.1910 3.435738 453.6732 3.585657 454.1553 3.428181 454.6374 2.733950 455.1195 2.114622 455.6016 1.625202 456.0837 1.267311 456.5659 1.077005 457.0480 1.046017 457.5301 1.079830 458.0122 1.118580 458.4943 1.160189 458.9764 1.070574 459.4586 0.7466550 459.9407 0.4390750 460.4228 0.3095070 460.9049 0.2791310 461.3870 0.2058240 461.8691 2.6946999E-02 462.3513 0.1927850 462.8334 0.3962420 463.3155 0.5817870 463.7976 0.7079980 464.2797 0.7836110 464.7618 0.7628270 465.2440 0.5313110 465.7261 8.1078000E-02 466.2082 0.2380940 466.6903 0.2233730 467.1724 6.1964002E-02 467.6545 4.2397000E-02 468.1367 7.0992999E-02 468.6188 4.1267000E-02 469.1009 4.4822998E-02 469.5830 0.1777230 470.0651 0.3114910 470.5472 0.4487740 471.0294 0.5821910 471.5115 0.6661760 471.9936 0.7628670 472.4757 1.007936 472.9578 1.418005 473.4399 1.786610 473.9221 1.838432 474.4042 1.483007 474.8863 1.337646 475.3684 1.504383 475.8505 1.744146 476.3326 1.971079 476.8148 2.210314 477.2969 2.544781 477.7790 3.017477 478.2611 3.524029 478.7432 3.808146 479.2253 3.751484 479.7075 3.806030 480.1896 4.037552 480.6717 4.379675 481.1538 4.867205 481.6359 5.454287 482.1180 5.989792 482.6002 6.329456 483.0823 6.555450 483.5644 6.920298 484.0465 7.457441 484.5286 8.006941 485.0107 8.552299 485.4929 9.041126 485.9750 9.372154 486.4571 9.489033 486.9392 9.674679 487.4213 10.24905 487.9034 10.99496 488.3856 11.39257 488.8677 11.33697 489.3498 11.14434 489.8319 11.10843 490.3140 11.19378 490.7961 11.03651 491.2783 10.50163 491.7604 9.868784 492.2425 9.221523 492.7246 8.571585 493.2067 7.935328 493.6888 7.320900 494.1710 6.710352 494.6531 6.085705 495.1352 5.444122 495.6173 4.796886 496.0994 4.070963 496.5815 3.410284 497.0637 2.925760 497.5458 2.560894 498.0279 2.175577 498.5100 1.682533 498.9921 1.162775 499.4742 0.8240740 499.9564 0.7317390 500.4385 0.6591300 500.9206 0.6279790 501.4027 0.5634000 501.8848 0.4065910 502.3669 0.1651120 502.8491 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