#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:29 +0300 (Thu, 26 Apr 2018) $ #$Revision: 500 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000054.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_1000054 loop_ _publ_author_name 'Burns, P. C.' 'Hawthorne, F. C.' _publ_section_title ; Kaliborite: An example of a crystallographically symmetrical hydrogen bond ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 885 _journal_page_last 894 _journal_volume 32 _journal_year 1994 _chemical_compound_source R060352 _chemical_formula_sum 'B12 H19 K Mg2 O30' _chemical_name_mineral Kaliborite _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 100.02 _cell_angle_gamma 90 _cell_length_a 18.572 _cell_length_b 8.466 _cell_length_c 14.689 _cell_volume 2274.332 _exptl_crystal_density_diffrn 2.093 _cod_original_formula_sum 'K Mg2 B12 H19 O30' _cod_database_code 9004342 _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 R060352.rod _rod_data_source.block 3500000 _rod_database.code 1000054 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 9004342 COD http://www.crystallography.net/cod/9004342.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 132.9952 0.0000000E+00 133.4774 4.6509001E-02 133.9595 8.0017000E-02 134.4416 0.9789730 134.9237 2.556702 135.4058 4.394592 135.8879 7.369812 136.3701 11.52603 136.8522 16.82999 137.3343 23.45212 137.8164 31.45712 138.2985 40.45105 138.7806 49.85608 139.2628 59.50256 139.7449 69.98114 140.2270 82.06906 140.7091 94.55304 141.1912 106.8672 141.6733 118.6856 142.1555 129.4339 142.6376 136.9840 143.1197 141.2441 143.6018 141.6525 144.0839 137.3979 144.5660 129.2996 145.0482 118.2231 145.5303 104.3684 146.0124 88.20679 146.4945 73.02026 146.9766 58.19235 147.4587 44.70197 147.9409 32.66211 148.4230 22.19409 148.9051 13.85657 149.3872 8.341858 149.8693 5.608673 150.3514 3.325409 150.8336 1.385895 151.3157 6.6071004E-02 151.7978 0.9261780 152.2799 1.195984 152.7620 0.8749390 153.2441 0.2831120 153.7263 2.028809 154.2084 4.078644 154.6905 6.257019 155.1726 8.676514 155.6547 11.60046 156.1368 15.03592 156.6190 19.01935 157.1011 23.62714 157.5832 28.69888 158.0653 34.02130 158.5474 39.70996 159.0295 45.68982 159.5117 50.82172 159.9938 54.55682 160.4759 57.87808 160.9580 61.44324 161.4401 64.95135 161.9222 67.61316 162.4044 68.72940 162.8865 68.21542 163.3686 66.52213 163.8507 63.61505 164.3328 59.67502 164.8149 54.57407 165.2971 48.38391 165.7792 41.44705 166.2613 33.91898 166.7434 25.05859 167.2255 18.09961 167.7076 13.43762 168.1898 10.04681 168.6719 7.354340 169.1540 5.193329 169.6361 3.631042 170.1182 2.811920 170.6003 3.033691 171.0825 3.356781 171.5646 3.430084 172.0467 3.709656 172.5288 4.881561 173.0109 7.219482 173.4930 10.00198 173.9752 11.97684 174.4573 13.04535 174.9394 14.29440 175.4215 16.18689 175.9036 18.49164 176.3857 20.63501 176.8679 22.35474 177.3500 24.05322 177.8321 26.19974 178.3142 28.78528 178.7963 31.70233 179.2784 35.11514 179.7606 38.95486 180.2427 42.40793 180.7248 44.82773 181.2069 47.16644 181.6890 50.38086 182.1711 54.58701 182.6533 58.82809 183.1354 62.64169 183.6175 66.02057 184.0996 68.47000 184.5817 68.67029 185.0638 68.35773 185.5460 69.09033 186.0281 71.09836 186.5102 73.09412 186.9923 73.37177 187.4744 71.38144 187.9565 68.97769 188.4387 66.41757 188.9208 63.73645 189.4029 60.76175 189.8850 57.45605 190.3671 54.18481 190.8492 51.52377 191.3314 50.10931 191.8135 48.65320 192.2956 46.96811 192.7777 45.25522 193.2598 43.64185 193.7419 42.19019 194.2241 40.95197 194.7062 40.05829 195.1883 40.10754 195.6704 39.80930 196.1525 39.22766 196.6346 38.25671 197.1168 36.64294 197.5989 34.25067 198.0810 31.41125 198.5631 29.10681 199.0452 28.43750 199.5273 26.83524 200.0095 22.91882 200.4916 17.93753 200.9737 13.99777 201.4558 12.12976 201.9379 11.64871 202.4200 10.51166 202.9022 8.267456 203.3843 6.300507 203.8664 4.931091 204.3485 4.187561 204.8306 4.327667 205.3127 5.843597 205.7949 7.896210 206.2770 8.498108 206.7591 6.814728 207.2412 5.586456 207.7233 6.844910 208.2054 10.19696 208.6876 13.18262 209.1697 14.68295 209.6518 15.35474 210.1339 16.45084 210.6160 18.35547 211.0981 19.72003 211.5803 19.01804 212.0624 16.24622 212.5445 13.83649 213.0266 13.14905 213.5087 12.92746 213.9908 11.87866 214.4730 9.698578 214.9551 7.397308 215.4372 6.332062 215.9193 6.777008 216.4014 6.718933 216.8836 4.428162 217.3657 2.072266 217.8478 1.238983 218.3299 2.330658 218.8120 4.310089 219.2941 5.898468 219.7763 7.109955 220.2584 7.844238 220.7405 7.212769 221.2226 6.656647 221.7047 7.308807 222.1868 9.448273 222.6690 12.31976 223.1511 14.81888 223.6332 17.02667 224.1153 18.62567 224.5974 19.34695 225.0795 19.71649 225.5617 20.03528 226.0438 20.41083 226.5259 20.85419 227.0080 21.42926 227.4901 22.43030 227.9722 22.99152 228.4544 23.46036 228.9365 23.34570 229.4186 22.14343 229.9007 19.76276 230.3828 16.61880 230.8649 13.42331 231.3471 9.944824 231.8292 6.788330 232.3113 3.609589 232.7934 0.9126890 233.2755 0.7078250 233.7576 1.137726 234.2398 1.012054 234.7219 1.383301 235.2040 2.875153 235.6861 3.731934 236.1682 3.498962 236.6503 2.896271 237.1325 2.591309 237.6146 2.754456 238.0967 3.068756 238.5788 3.060974 239.0609 2.575348 239.5430 2.085083 240.0252 1.634338 240.5073 1.151917 240.9894 0.6150820 241.4715 5.8777001E-02 241.9536 0.5960080 242.4357 1.449951 242.9179 2.460205 243.4000 3.948761 243.8821 6.100433 244.3642 8.681549 244.8463 11.51889 245.3284 14.60040 245.8106 17.71808 246.2927 20.63333 246.7748 23.34796 247.2569 26.00900 247.7390 28.21811 248.2211 30.57437 248.7033 34.00360 249.1854 38.75449 249.6675 43.75302 250.1496 47.96210 250.6317 51.50433 251.1138 54.85577 251.5960 57.84277 252.0781 60.79926 252.5602 64.43762 253.0423 68.97775 253.5244 73.19165 254.0065 75.50055 254.4887 76.53012 254.9708 77.96680 255.4529 80.52216 255.9350 83.62631 256.4171 86.39206 256.8992 88.68079 257.3813 91.04376 257.8635 93.95639 258.3456 97.23212 258.8277 100.6646 259.3098 104.4999 259.7919 108.2927 260.2740 111.6036 260.7562 114.5634 261.2383 116.3757 261.7204 116.2835 262.2025 114.7553 262.6846 112.0673 263.1667 107.9529 263.6489 103.1411 264.1310 98.85626 264.6131 95.48782 265.0952 91.12494 265.5773 83.97162 266.0594 75.81705 266.5416 68.09692 267.0237 61.09125 267.5058 54.76920 267.9879 48.91379 268.4700 43.42200 268.9521 39.01193 269.4343 37.06189 269.9164 35.70514 270.3985 33.28656 270.8806 29.29752 271.3627 25.37433 271.8448 23.92679 272.3270 25.56244 272.8091 26.44888 273.2912 24.64233 273.7733 22.44225 274.2554 21.26942 274.7375 21.35211 275.2197 21.92853 275.7018 22.20122 276.1839 22.13033 276.6660 21.99084 277.1481 21.90479 277.6302 21.68866 278.1124 21.34947 278.5945 20.83617 279.0766 19.94505 279.5587 18.16154 280.0408 15.27786 280.5229 13.35388 281.0051 13.40845 281.4872 13.71303 281.9693 13.57011 282.4514 13.03113 282.9335 12.50391 283.4156 12.40529 283.8978 12.75058 284.3799 12.79305 284.8620 12.12900 285.3441 11.55424 285.8262 11.31549 286.3083 11.37717 286.7905 11.60580 287.2726 11.87682 287.7547 12.22104 288.2368 12.99020 288.7189 14.89378 289.2010 16.36546 289.6832 16.78525 290.1653 16.55515 290.6474 16.23749 291.1295 16.14059 291.6116 16.23651 292.0938 16.18375 292.5759 15.96552 293.0580 15.44768 293.5401 14.66989 294.0222 13.71719 294.5043 12.54927 294.9865 11.10460 295.4686 9.575668 295.9507 8.591858 296.4328 8.938736 296.9149 8.471985 297.3970 5.957108 297.8792 3.182556 298.3613 1.786194 298.8434 2.235092 299.3255 3.695923 299.8076 4.910355 300.2897 6.077759 300.7719 6.470367 301.2540 5.333954 301.7361 4.041336 302.2182 3.412537 302.7003 3.605515 303.1824 4.300690 303.6646 5.205994 304.1467 6.459366 304.6288 7.401428 305.1109 8.005051 305.5930 8.350037 306.0751 8.543457 306.5573 8.525299 307.0394 8.050674 307.5215 6.729553 308.0036 4.430771 308.4857 3.119720 308.9678 3.853485 309.4500 4.575348 309.9321 4.823288 310.4142 4.602264 310.8963 4.023529 311.3784 3.117920 311.8605 1.938873 312.3427 0.9236600 312.8248 5.6503002E-02 313.3069 0.6910250 313.7890 0.7374270 314.2711 0.4716030 314.7532 0.1981960 315.2354 5.7953000E-02 315.7175 8.1848003E-02 316.1996 0.3752290 316.6817 1.117249 317.1638 1.866333 317.6459 2.834137 318.1281 3.651154 318.6102 3.926163 319.0923 3.553726 319.5744 2.810364 320.0565 2.137299 320.5386 1.571121 321.0208 0.9945220 321.5029 0.1080780 321.9850 0.5703890 322.4671 0.5396730 322.9492 0.1522060 323.4313 0.9061580 323.9135 1.002243 324.3956 0.2404020 324.8777 0.1568150 325.3598 0.1575930 325.8419 0.5169220 326.3240 0.7310330 326.8062 0.7781370 327.2883 0.6822660 327.7704 0.4304960 328.2525 3.7140001E-02 328.7346 0.2272950 329.2167 0.1123350 329.6989 0.1612240 330.1810 0.7068020 330.6631 1.454987 331.1452 1.970367 331.6273 2.013718 332.1094 1.695770 332.5916 1.285492 333.0737 0.3598630 333.5558 0.1270290 334.0379 1.443588 334.5200 3.099289 335.0021 3.819168 335.4843 3.215912 335.9664 2.130539 336.4485 1.894531 336.9306 2.689758 337.4127 3.811264 337.8948 5.971909 338.3770 7.835358 338.8591 8.235352 339.3412 7.283401 339.8233 6.325516 340.3055 6.932983 340.7876 9.323715 341.2697 11.04335 341.7518 11.64418 342.2339 11.93915 342.7160 11.89156 343.1982 11.77522 343.6803 12.19035 344.1624 13.75409 344.6445 16.14221 345.1266 17.63525 345.6087 17.51379 346.0909 17.66081 346.5730 18.76833 347.0551 20.43182 347.5372 22.20428 348.0193 23.96999 348.5014 25.59726 348.9836 26.80348 349.4657 27.43884 349.9478 28.14047 350.4299 29.33923 350.9120 30.50604 351.3941 31.15410 351.8763 31.20404 352.3584 31.15202 352.8405 31.41350 353.3226 31.98657 353.8047 32.95833 354.2868 34.42462 354.7690 36.25304 355.2511 38.66986 355.7332 41.44873 356.2153 43.72289 356.6974 44.74796 357.1795 44.83121 357.6617 45.07240 358.1438 45.38567 358.6259 46.05966 359.1080 47.73354 359.5901 49.76286 360.0722 51.09517 360.5544 51.20093 361.0365 50.63396 361.5186 49.92920 362.0007 48.99345 362.4828 48.72217 362.9649 50.41240 363.4471 52.41849 363.9292 52.71051 364.4113 50.78314 364.8934 48.49008 365.3755 47.30798 365.8576 47.03076 366.3398 46.57045 366.8219 45.78790 367.3040 44.57971 367.7861 42.61652 368.2682 39.98866 368.7503 37.69679 369.2325 36.38953 369.7146 35.58275 370.1967 34.30588 370.6788 32.32861 371.1609 30.61163 371.6430 30.32007 372.1252 30.97635 372.6073 30.91255 373.0894 29.21362 373.5715 27.25667 374.0536 26.29626 374.5357 26.11993 375.0179 25.58524 375.5000 24.10538 375.9821 21.93843 376.4642 19.67618 376.9463 17.23946 377.4284 15.06607 377.9106 13.30931 378.3927 11.91107 378.8748 10.79161 379.3569 9.951813 379.8390 9.353073 380.3211 8.898621 380.8033 8.502335 381.2854 8.712006 381.7675 10.22185 382.2496 12.00865 382.7317 12.96501 383.2138 13.14227 383.6960 13.67889 384.1781 15.55461 384.6602 18.65033 385.1423 21.13245 385.6244 22.53676 386.1065 23.99138 386.5887 25.74463 387.0708 27.78755 387.5529 30.09343 388.0350 32.65572 388.5171 35.47810 388.9992 38.58977 389.4814 42.39098 389.9635 45.85393 390.4456 48.68520 390.9277 51.37878 391.4098 54.51512 391.8919 58.06529 392.3741 61.42085 392.8562 63.94890 393.3383 65.61014 393.8204 66.77847 394.3025 67.39011 394.7846 67.62186 395.2668 67.49347 395.7489 67.03058 396.2310 66.18393 396.7131 64.87915 397.1952 63.32954 397.6773 62.25717 398.1595 61.71100 398.6416 61.61722 399.1237 62.02377 399.6058 62.77203 400.0879 63.57878 400.5700 64.43567 401.0522 65.80768 401.5343 68.29559 402.0164 71.96899 402.4985 76.31856 402.9806 81.59079 403.4627 87.35779 403.9449 93.53876 404.4270 100.0669 404.9091 106.7624 405.3912 113.2684 405.8733 119.9969 406.3554 128.2459 406.8376 138.4442 407.3197 149.2792 407.8018 160.4940 408.2839 171.9313 408.7660 183.4421 409.2481 195.1591 409.7303 206.6077 410.2124 217.9794 410.6945 229.1220 411.1766 237.9693 411.6587 243.7980 412.1408 247.4523 412.6230 250.3799 413.1051 252.4087 413.5872 251.7855 414.0693 247.1694 414.5514 239.6771 415.0335 230.6612 415.5157 220.0787 415.9978 209.2759 416.4799 199.2816 416.9620 189.6680 417.4441 179.1662 417.9262 167.0976 418.4084 154.9540 418.8905 143.0253 419.3726 131.6796 419.8547 122.1531 420.3368 115.0696 420.8189 109.2699 421.3011 102.8822 421.7832 95.53934 422.2653 89.22818 422.7474 84.42981 423.2295 80.57535 423.7116 77.45946 424.1938 74.91397 424.6759 72.22394 425.1580 68.63184 425.6401 64.27814 426.1222 61.73289 426.6043 62.59386 427.0865 63.10641 427.5686 61.96432 428.0507 60.02910 428.5328 58.48148 429.0149 57.77711 429.4970 57.68309 429.9792 57.79253 430.4613 58.07135 430.9434 58.66043 431.4255 60.15759 431.9076 61.41422 432.3897 61.85896 432.8719 61.46495 433.3540 60.42331 433.8361 58.83009 434.3182 56.76994 434.8003 54.69279 435.2824 52.71510 435.7646 50.45694 436.2467 47.78021 436.7288 44.87250 437.2109 41.76799 437.6930 38.46767 438.1751 35.52267 438.6573 33.82155 439.1394 33.43484 439.6215 32.60092 440.1036 31.01932 440.5857 29.10764 441.0678 27.03468 441.5500 24.81651 442.0321 22.57393 442.5142 20.06422 442.9963 17.70343 443.4784 16.43625 443.9605 16.44438 444.4427 16.35437 444.9248 15.36827 445.4069 13.81747 445.8890 12.33975 446.3711 10.93733 446.8532 9.921051 447.3354 9.736237 447.8175 9.875641 448.2996 9.332840 448.7817 7.883713 449.2638 6.259918 449.7459 5.159439 450.2281 4.583069 450.7102 4.198090 451.1923 4.033615 451.6744 4.064148 452.1565 4.579651 452.6386 5.316299 453.1208 5.400833 453.6029 4.313675 454.0850 2.679184 454.5671 2.025009 455.0492 3.303772 455.5313 4.135971 456.0135 4.398056 456.4956 4.297546 456.9777 3.808243 457.4598 2.983917 457.9419 2.306229 458.4240 2.262070 458.9062 2.871216 459.3883 3.205795 459.8704 2.986465 460.3525 2.774094 460.8346 2.704407 461.3167 2.676193 461.7989 2.483826 462.2810 2.043335 462.7631 1.699219 463.2452 2.249817 463.7273 4.011948 464.2094 4.740372 464.6916 3.023636 465.1737 1.253922 465.6558 0.9943700 466.1379 1.931793 466.6200 2.729843 467.1021 2.446548 467.5843 1.648773 468.0664 1.499557 468.5485 2.069214 469.0306 2.814194 469.5127 3.735687 469.9948 4.532730 470.4770 4.713699 470.9591 4.128723 471.4412 3.438187 471.9233 2.635468 472.4054 2.031754 472.8875 2.343185 473.3697 3.733902 473.8518 5.479813 474.3339 7.085510 474.8160 8.505035 475.2981 9.284103 475.7802 9.271912 476.2624 8.827423 476.7445 7.703705 477.2266 6.281525 477.7087 5.276413 478.1908 4.965271 478.6729 5.000946 479.1551 4.739563 479.6372 3.883347 480.1193 3.443451 480.6014 3.862015 481.0835 4.234589 481.5656 3.915024 482.0478 3.112793 482.5299 2.483429 483.0120 2.517212 483.4941 2.983551 483.9762 2.961670 484.4583 2.144257 484.9405 1.466904 485.4226 1.188934 485.9047 1.056595 486.3868 0.9118960 486.8689 0.7259670 487.3510 0.5099490 487.8332 0.2591400 488.3153 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