#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:54:13 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1004 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000461.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_1000461 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 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 R060591.rod _rod_data_source.block 3500000 _rod_database.code 1000461 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 157.5064 0.0000000E+00 157.9885 0.5234300 158.4706 0.2237550 158.9528 9.4733998E-02 159.4349 0.1478730 159.9170 0.2402420 160.3991 0.3710860 160.8812 2.159935 161.3633 4.764305 161.8455 7.312614 162.3276 8.974365 162.8097 10.72815 163.2918 13.28642 163.7739 17.01263 164.2560 21.19277 164.7382 25.41785 165.2203 29.79491 165.7024 34.75555 166.1845 40.88914 166.6666 47.54907 167.1487 54.12138 167.6309 61.17790 168.1130 67.44128 168.5951 72.63159 169.0772 76.59188 169.5593 78.12563 170.0414 75.87643 170.5236 70.96939 171.0057 64.74905 171.4878 56.51162 171.9699 47.95335 172.4520 40.35872 172.9341 33.68707 173.4163 27.89194 173.8984 22.91858 174.3805 18.77513 174.8626 15.57686 175.3447 13.94276 175.8268 12.90617 176.3090 11.18480 176.7911 8.776382 177.2732 6.754013 177.7553 5.635086 178.2374 4.998184 178.7195 4.515991 179.2017 4.129272 179.6838 3.815460 180.1659 3.566956 180.6480 3.397644 181.1301 3.197495 181.6122 2.718613 182.0944 2.090469 182.5765 1.734161 183.0586 2.009857 183.5407 2.650269 184.0228 3.110168 184.5049 3.346695 184.9871 3.542877 185.4692 3.723587 185.9513 3.959320 186.4334 4.619385 186.9155 6.049896 187.3976 8.051941 187.8798 9.987915 188.3619 11.80031 188.8440 13.64095 189.3261 15.50070 189.8082 17.42982 190.2903 19.88165 190.7725 23.10719 191.2546 27.09929 191.7367 31.71956 192.2188 37.21054 192.7009 42.73891 193.1830 46.65862 193.6652 48.95641 194.1473 50.98790 194.6294 53.64397 195.1115 56.82617 195.5936 59.08514 196.0757 60.09090 196.5579 60.57930 197.0400 61.90417 197.5221 64.09410 198.0042 66.73631 198.4863 69.79269 198.9684 73.25648 199.4506 76.49748 199.9327 79.33261 200.4148 82.05228 200.8969 85.20677 201.3790 88.83675 201.8611 92.85446 202.3433 97.14819 202.8254 101.6840 203.3075 106.8770 203.7896 112.6577 204.2717 119.1186 204.7538 126.4223 205.2360 134.5503 205.7181 143.5513 206.2002 153.5757 206.6823 164.7285 207.1644 176.2800 207.6465 188.5380 208.1287 200.9292 208.6108 212.6677 209.0929 224.5774 209.5750 233.6412 210.0571 238.5247 210.5392 239.8091 211.0214 234.3564 211.5035 220.7081 211.9856 200.6168 212.4677 178.8681 212.9498 154.1665 213.4319 130.6006 213.9140 110.2413 214.3962 93.13658 214.8783 79.01926 215.3604 68.00009 215.8425 59.91235 216.3246 53.26721 216.8067 48.10724 217.2889 44.17873 217.7710 41.34047 218.2531 39.71674 218.7352 38.79462 219.2173 38.55032 219.6994 38.96858 220.1816 39.94225 220.6637 41.49025 221.1458 43.57048 221.6279 46.19014 222.1100 49.56415 222.5921 52.93831 223.0743 56.14059 223.5564 59.28740 224.0385 63.11116 224.5206 67.54066 225.0027 72.60275 225.4848 78.40413 225.9670 85.22197 226.4491 92.01889 226.9312 98.81982 227.4133 105.5525 227.8954 112.2720 228.3775 119.0352 228.8597 125.5134 229.3418 131.4856 229.8239 137.1075 230.3060 141.8132 230.7881 145.3172 231.2702 147.8369 231.7524 150.2343 232.2345 152.4265 232.7166 154.5554 233.1987 156.6389 233.6808 158.5535 234.1629 160.6143 234.6451 162.7802 235.1272 165.1188 235.6093 167.9467 236.0914 171.3141 236.5735 175.0892 237.0556 179.1201 237.5378 183.0346 238.0199 188.0402 238.5020 194.5537 238.9841 202.2448 239.4662 209.3923 239.9483 215.1765 240.4305 221.6245 240.9126 230.0629 241.3947 241.8380 241.8768 252.6152 242.3589 262.0678 242.8410 270.4120 243.3232 278.6292 243.8053 287.2575 244.2874 294.9075 244.7695 301.0185 245.2516 306.3583 245.7337 308.5751 246.2159 307.5657 246.6980 303.3215 247.1801 295.9614 247.6622 285.2572 248.1443 271.7220 248.6264 255.3348 249.1086 234.4013 249.5907 214.4048 250.0728 195.3405 250.5549 177.2927 251.0370 160.3721 251.5191 144.0283 252.0013 129.6573 252.4834 117.8063 252.9655 109.1017 253.4476 101.5659 253.9297 95.10229 254.4118 89.86443 254.8940 86.13809 255.3761 84.27968 255.8582 83.29053 256.3403 82.79651 256.8224 82.77336 257.3046 83.29922 257.7867 84.37119 258.2688 85.97546 258.7509 88.18929 259.2330 91.28745 259.7151 94.37166 260.1973 97.07008 260.6794 99.19382 261.1615 101.5025 261.6436 103.8183 262.1257 106.4435 262.6078 109.9776 263.0900 114.6875 263.5721 119.6033 264.0542 124.2291 264.5363 128.4649 265.0184 133.5823 265.5005 139.9221 265.9827 146.8477 266.4648 153.4989 266.9469 159.5926 267.4290 166.1412 267.9111 173.8093 268.3932 182.6944 268.8754 190.4834 269.3575 197.0392 269.8396 202.6899 270.3217 207.7727 270.8038 212.3339 271.2859 216.0626 271.7681 218.7751 272.2502 220.4768 272.7323 221.7639 273.2144 222.8188 273.6965 223.0382 274.1786 222.0523 274.6608 220.0536 275.1429 215.7403 275.6250 208.7558 276.1071 199.2273 276.5892 187.2657 277.0714 172.6080 277.5535 156.8092 278.0356 141.0462 278.5177 125.2511 278.9998 110.1186 279.4819 95.62865 279.9641 81.88600 280.4462 70.06224 280.9283 60.26724 281.4104 51.77496 281.8925 43.88026 282.3746 36.57640 282.8568 30.37236 283.3389 25.49937 283.8210 21.66435 284.3031 18.16113 284.7852 14.99979 285.2673 12.01511 285.7495 8.858047 286.2316 5.596985 286.7137 3.181000 287.1958 1.857620 287.6779 1.244873 288.1600 0.6297150 288.6422 9.9950004E-03 289.1243 0.5499110 289.6064 1.039276 290.0885 1.445724 290.5706 1.611923 291.0527 1.468399 291.5349 1.230255 292.0170 1.262085 292.4991 1.543991 292.9812 1.842285 293.4633 2.095917 293.9454 2.271347 294.4276 2.224686 294.9097 1.924347 295.3918 1.502563 295.8739 0.9676670 296.3560 0.3784480 296.8381 5.8440998E-02 297.3203 0.4074710 297.8024 1.097656 298.2845 1.384964 298.7666 1.211105 299.2487 1.005157 299.7308 1.317001 300.2130 1.954422 300.6951 2.441223 301.1772 2.502197 301.6593 2.329788 302.1414 2.250473 302.6235 2.245499 303.1057 2.063049 303.5878 1.247803 304.0699 0.1288910 304.5520 0.6556400 305.0341 0.6670990 305.5162 0.4881590 305.9984 0.6175380 306.4805 1.038513 306.9626 1.733429 307.4447 2.945145 307.9268 4.376541 308.4089 5.674362 308.8911 6.755997 309.3732 7.616318 309.8553 8.030518 310.3374 8.182739 310.8195 8.665451 311.3016 9.959839 311.7838 11.62949 312.2659 13.26277 312.7480 14.79204 313.2301 16.35583 313.7122 18.06755 314.1943 19.89134 314.6765 21.72049 315.1586 23.62968 315.6407 25.44472 316.1228 27.06105 316.6049 28.42361 317.0870 29.69702 317.5692 31.11176 318.0513 32.44681 318.5334 33.38049 319.0155 33.42519 319.4976 33.38043 319.9797 33.71193 320.4619 34.50623 320.9440 34.90498 321.4261 34.33501 321.9082 33.37411 322.3903 32.57257 322.8724 32.37814 323.3546 32.02022 323.8367 31.23758 324.3188 30.04767 324.8009 28.88388 325.2830 27.91835 325.7651 26.94444 326.2473 25.83524 326.7294 24.13127 327.2115 22.82571 327.6936 22.18320 328.1757 22.08473 328.6578 21.89043 329.1400 21.13535 329.6221 20.66969 330.1042 20.86963 330.5863 22.17816 331.0684 23.42865 331.5505 24.55650 332.0327 25.62950 332.5148 26.79178 332.9969 28.09296 333.4790 29.41145 333.9611 30.76097 334.4432 32.21425 334.9254 33.37402 335.4075 34.16394 335.8896 34.70453 336.3717 35.24332 336.8538 36.04834 337.3359 36.16551 337.8180 35.16632 338.3001 33.07983 338.7823 31.24426 339.2644 29.76834 339.7465 28.38022 340.2286 26.84094 340.7107 25.16830 341.1928 23.30569 341.6750 21.14998 342.1571 18.85185 342.6392 17.17271 343.1213 16.16295 343.6034 15.42473 344.0855 14.64996 344.5677 13.85550 345.0498 13.28699 345.5319 13.03615 346.0140 12.93158 346.4961 12.63663 346.9782 12.15022 347.4604 11.63419 347.9425 11.22360 348.4246 10.87350 348.9067 10.44510 349.3888 9.942184 349.8709 9.307953 350.3531 8.342346 350.8352 7.146667 351.3173 6.106873 351.7994 5.537445 352.2815 5.177368 352.7636 4.506714 353.2458 3.528259 353.7279 2.651428 354.2100 2.236862 354.6921 2.143799 355.1742 2.159744 355.6563 2.463608 356.1385 2.576767 356.6206 1.718292 357.1027 0.1195370 357.5848 1.065857 358.0669 0.7547300 358.5490 8.0825999E-02 359.0312 0.5266420 359.5133 0.3182980 359.9954 7.7698000E-02 360.4775 0.4689640 360.9596 0.8462680 361.4417 1.174255 361.9239 1.385681 362.4060 1.600143 362.8881 2.007065 363.3702 2.742706 363.8523 3.039246 364.3344 2.228455 364.8166 0.9936520 365.2987 0.1040040 365.7808 0.1369320 366.2629 0.1537780 366.7450 0.2234190 367.2271 0.9941250 367.7093 1.378876 368.1914 0.7623750 368.6735 5.9753001E-02 369.1556 0.1331480 369.6377 0.8055110 370.1198 1.506668 370.6020 1.836838 371.0841 1.879791 371.5662 1.939636 372.0483 2.047180 372.5304 2.130508 373.0125 2.137802 373.4947 1.987686 373.9768 2.011444 374.4589 2.311157 374.9410 2.701889 375.4231 2.879730 375.9052 2.793716 376.3874 2.642914 376.8695 2.456650 377.3516 2.238220 377.8337 2.128128 378.3158 2.113663 378.7979 2.241196 379.2801 2.588638 379.7622 3.168610 380.2443 3.806778 380.7264 4.551193 381.2085 5.272766 381.6906 5.513351 382.1728 5.260300 382.6549 5.082855 383.1370 5.487930 383.6191 6.314728 384.1012 6.871216 384.5833 7.024017 385.0655 7.121399 385.5476 7.689972 386.0297 8.618103 386.5118 9.477386 386.9939 9.940048 387.4760 10.26846 387.9582 10.79448 388.4403 11.53091 388.9224 12.52567 389.4045 14.12952 389.8866 15.92741 390.3687 17.31027 390.8509 17.59506 391.3330 17.90985 391.8151 19.16072 392.2972 21.16649 392.7793 23.20029 393.2614 24.76604 393.7436 26.30084 394.2257 28.18503 394.7078 30.61246 395.1899 33.03885 395.6720 35.29724 396.1541 37.42613 396.6363 39.48816 397.1184 41.38277 397.6005 43.31793 398.0826 45.39554 398.5647 47.64494 399.0468 49.81642 399.5290 51.75610 400.0111 53.68028 400.4932 55.75882 400.9753 57.88608 401.4574 60.31981 401.9395 63.06465 402.4217 66.12320 402.9038 69.48146 403.3859 73.27344 403.8680 77.17053 404.3501 81.00528 404.8322 84.65132 405.3144 88.59125 405.7965 92.88272 406.2786 97.38206 406.7607 101.7992 407.2428 106.1720 407.7249 110.3051 408.2071 114.1564 408.6892 117.7016 409.1713 120.8323 409.6534 123.6500 410.1355 125.4897 410.6176 125.5880 411.0998 124.1033 411.5819 121.9712 412.0640 119.3872 412.5461 116.2279 413.0282 112.0562 413.5103 106.9963 413.9925 101.6570 414.4746 95.98723 414.9567 90.25558 415.4388 84.93321 415.9209 80.07423 416.4030 75.97751 416.8852 72.93056 417.3673 70.67497 417.8494 68.81259 418.3315 67.00546 418.8136 65.68062 419.2957 65.27824 419.7779 65.69759 420.2600 66.21875 420.7421 66.51210 421.2242 66.75008 421.7063 67.05579 422.1884 67.39482 422.6706 68.15114 423.1527 69.60390 423.6348 71.43629 424.1169 73.16391 424.5990 74.77924 425.0811 76.30127 425.5633 77.60811 426.0454 78.58179 426.5275 79.86717 427.0096 81.78627 427.4917 83.87476 427.9738 85.65282 428.4560 86.81778 428.9381 88.22513 429.4202 89.97629 429.9023 92.00867 430.3844 94.24190 430.8665 96.69893 431.3487 99.24098 431.8308 101.7786 432.3129 104.2987 432.7950 107.1877 433.2771 110.6387 433.7592 113.8949 434.2414 116.0217 434.7235 117.0670 435.2056 117.5849 435.6877 117.7499 436.1698 117.5144 436.6519 116.8998 437.1341 115.8840 437.6162 114.0868 438.0983 111.3358 438.5804 107.5785 439.0625 102.5206 439.5446 95.83900 440.0268 88.76210 440.5089 82.21556 440.9910 76.07030 441.4731 70.15482 441.9552 64.14586 442.4373 58.45509 442.9195 53.30138 443.4016 48.68871 443.8837 44.42604 444.3658 40.45212 444.8479 36.76836 445.3300 33.42604 445.8122 30.60786 446.2943 27.85678 446.7764 24.82785 447.2585 21.79240 447.7406 19.43690 448.2227 18.15103 448.7049 17.22826 449.1870 16.57710 449.6691 16.30931 450.1512 15.71059 450.6333 14.73610 451.1154 13.49184 451.5976 11.96208 452.0797 9.937866 452.5618 8.429672 453.0439 7.724823 453.5260 7.563950 454.0081 7.147888 454.4903 6.459015 454.9724 5.677261 455.4545 4.759125 455.9366 3.770203 456.4187 3.264343 456.9008 3.338074 457.3830 3.489212 457.8651 2.950760 458.3472 1.971390 458.8293 1.409866 459.3114 1.778091 459.7935 2.423965 460.2757 2.529404 460.7578 2.175949 461.2399 1.793579 461.7220 1.836716 462.2041 1.873047 462.6862 1.314514 463.1684 0.1462860 463.6505 1.171921 464.1326 0.7074890 464.6147 0.4952850 465.0968 1.475693 465.5789 1.944565 466.0611 2.136490 466.5432 1.981079 467.0253 1.526428 467.5074 1.250641 467.9895 1.140335 468.4716 1.281982 468.9538 1.756195 469.4359 2.814178 469.9180 3.627258 470.4001 4.079071 470.8822 4.371338 471.3643 4.797058 471.8465 5.359802 472.3286 6.061508 472.8107 7.022476 473.2928 8.125168 473.7749 8.661499 474.2570 8.527573 474.7392 8.346786 475.2213 8.473495 475.7034 8.922150 476.1855 9.846268 476.6676 11.32233 477.1497 13.08011 477.6319 14.95988 478.1140 16.85191 478.5961 18.36270 479.0782 19.13228 479.5603 19.55034 480.0424 19.89693 480.5246 20.21590 481.0067 20.84218 481.4888 22.24420 481.9709 23.89949 482.4530 25.32452 482.9352 26.32506 483.4173 27.33916 483.8994 28.47504 484.3815 29.74973 484.8636 31.17680 485.3457 33.19228 485.8279 34.90862 486.3100 35.89771 486.7921 36.16080 487.2742 36.85973 487.7563 38.67119 488.2384 40.24677 488.7206 40.76494 489.2027 39.78088 489.6848 39.00827 490.1669 38.70528 490.6490 38.36534 491.1311 37.08388 491.6133 34.75911 492.0954 32.25693 492.5775 29.74197 493.0596 27.27516 493.5417 25.10475 494.0238 23.24109 494.5060 21.40004 494.9881 19.39970 495.4702 17.26773 495.9523 14.89078 496.4344 12.15340 496.9165 9.697922 497.3987 8.428040 497.8808 7.869324 498.3629 7.152725 498.8450 5.475159 499.3271 3.893967 499.8092 3.239059 500.2914 3.360321 500.7735 3.456055 501.2556 3.337952 501.7377 3.009521 502.2198 2.437531 502.7019 1.491608 503.1841 0.6304630 503.6662 0.2119450 504.1483 0.8860020 504.6304 1.196777 505.1125 0.9060360 505.5946 0.6285250 506.0768 0.4241490 506.5589 0.3031920 507.0410 0.3367310 507.5231 0.5893400 508.0052 0.8200070 508.4873 0.8820950 508.9695 0.7744450 509.4516 0.7474670 509.9337 0.8311920 510.4158 0.8837430 510.8979 0.6609340 511.3800 0.2390750 511.8622 1.3397000E-02 512.3443 7.7774003E-02 512.8264 0.2697910 513.3085 0.2035220 513.7906 5.2017000E-02 514.2728 0.2493130 514.7549 0.2284850 515.2370 0.1101530 515.7191 9.4696000E-02 516.2012 0.3938600 516.6833 0.3518520 517.1655 0.5817110 517.6476 1.697495 518.1297 2.411057 518.6118 2.022278 519.0939 2.063934 519.5760 3.191910 520.0582 4.827942 520.5403 5.666214 521.0224 5.188553 521.5045 4.585373 521.9866 4.109589 522.4688 3.760712 522.9509 4.069641 523.4330 5.319016 523.9151 6.649796 524.3972 7.203583 524.8793 6.920563 525.3615 7.184219 525.8436 8.216553 526.3257 9.651016 526.8078 10.89276 527.2899 11.96994 527.7720 13.08119 528.2542 14.41771 528.7363 15.72011 529.2184 16.51625 529.7005 16.89700 530.1826 17.41281 530.6647 18.42784 531.1469 19.71068 531.6290 21.10857 532.1111 22.61954 532.5932 24.13855 533.0753 25.76292 533.5574 27.31241 534.0396 28.57475 534.5217 28.98695 535.0038 29.74902 535.4859 31.11182 535.9680 32.95348 536.4501 34.97366 536.9323 37.46590 537.4144 39.62308 537.8965 40.97516 538.3786 41.48495 538.8607 42.58580 539.3428 44.36053 539.8250 46.43488 540.3071 48.62555 540.7892 50.85669 541.2713 52.57277 541.7534 53.52318 542.2355 54.35254 542.7177 56.37834 543.1998 59.12515 543.6819 61.02014 544.1640 60.70532 544.6461 59.64066 545.1282 59.20036 545.6104 59.27216 546.0925 59.12660 546.5746 58.12183 547.0567 56.96011 547.5388 56.25174 548.0209 56.43204 548.5031 55.86220 548.9852 53.68910 549.4673 50.83974 549.9494 48.30106 550.4315 46.47990 550.9136 44.34160 551.3958 41.56624 551.8779 38.44571 552.3600 35.97751 552.8421 34.34094 553.3242 32.67180 553.8063 30.52527 554.2885 27.99487 554.7706 25.85580 555.2527 24.13235 555.7348 22.54945 556.2169 20.83925 556.6990 19.09256 557.1812 17.47758 557.6633 16.00215 558.1454 14.74467 558.6275 13.90685 559.1096 13.32642 559.5917 12.69798 560.0739 11.96181 560.5560 11.10039 561.0381 9.996262 561.5202 8.727982 562.0023 7.593994 562.4844 6.747055 562.9666 6.016388 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