#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:59:48 +0300 (Thu, 26 Apr 2018) $ #$Revision: 582 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100012.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100012 loop_ _publ_author_name 'Brunton, G.' _publ_section_title ; The crystal structure of KBF4 ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2161 _journal_page_last 2162 _journal_paper_doi 10.1107/S0567740869005309 _journal_volume 25 _journal_year 1969 _chemical_compound_source R110062 _chemical_formula_sum 'B F4 K' _chemical_name_mineral Avogadrite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.6588 _cell_length_b 5.4800 _cell_length_c 7.0299 _cell_volume 333.570 _exptl_crystal_density_diffrn 2.507 _cod_original_formula_sum 'K B F4' _cod_database_code 9007508 _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 R110062.rod _rod_data_source.block 3500000 _rod_database.code 2100012 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 9007508 COD http://www.crystallography.net/cod/9007508.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 178.3845 0.0000000E+00 178.8666 0.4045720 179.3488 0.3417210 179.8309 3.2875001E-02 180.3130 3.0440999E-02 180.7951 0.4629820 181.2772 1.001732 181.7593 2.045036 182.2415 3.069382 182.7236 3.734955 183.2057 3.439560 183.6878 2.720047 184.1699 2.140831 184.6520 2.061104 185.1342 1.594566 185.6163 0.9387740 186.0984 0.3325200 186.5805 4.8139999E-03 187.0626 1.5198000E-02 187.5447 0.3204120 188.0269 1.296455 188.5090 3.302460 188.9911 4.368530 189.4732 3.081566 189.9553 0.7141720 190.4374 0.3613280 190.9196 0.8009190 191.4017 2.867271 191.8838 3.950653 192.3659 4.028938 192.8480 3.912361 193.3301 3.916283 193.8123 4.020256 194.2944 4.165077 194.7765 4.398193 195.2586 4.558289 195.7407 4.407532 196.2228 3.939804 196.7050 3.586586 197.1871 3.782494 197.6692 4.476044 198.1513 4.943413 198.6334 5.096733 199.1155 4.909470 199.5977 4.161041 200.0798 2.935417 200.5619 1.805779 201.0440 1.815170 201.5261 3.207344 202.0082 4.147293 202.4904 4.129395 202.9725 3.806168 203.4546 3.454277 203.9367 3.159180 204.4188 2.900162 204.9009 2.924843 205.3831 2.629646 205.8652 2.392357 206.3473 2.781075 206.8294 3.231102 207.3115 3.485008 207.7936 3.541664 208.2758 3.464981 208.7579 3.131485 209.2400 2.422523 209.7221 2.175072 210.2042 2.674294 210.6863 3.264694 211.1685 3.783707 211.6506 4.152252 212.1327 4.374374 212.6148 4.460732 213.0969 4.434708 213.5790 4.165535 214.0612 3.405151 214.5433 2.581932 215.0254 1.989975 215.5075 1.711639 215.9896 1.657562 216.4717 1.719582 216.9539 1.970139 217.4360 2.170013 217.9181 2.294815 218.4002 2.378029 218.8823 2.526466 219.3644 2.767380 219.8466 2.854462 220.3287 2.266251 220.8108 0.7480320 221.2929 6.4389999E-03 221.7750 1.059059 222.2571 2.709862 222.7393 3.358429 223.2214 2.581200 223.7035 1.357742 224.1856 0.9411010 224.6677 1.261131 225.1498 1.476852 225.6320 1.187042 226.1141 0.7065580 226.5962 0.5593950 227.0783 0.8642880 227.5604 1.407379 228.0425 2.239883 228.5247 3.240410 229.0068 3.755569 229.4889 3.320213 229.9710 2.239784 230.4531 1.053741 230.9352 0.4338610 231.4174 1.462418 231.8995 1.183403 232.3816 1.4435000E-02 232.8637 1.108528 233.3458 1.501442 233.8279 1.399139 234.3101 1.540382 234.7922 2.213203 235.2743 2.645332 235.7564 2.287964 236.2385 1.409279 236.7206 0.5809100 237.2028 1.8051000E-02 237.6849 0.2394030 238.1670 6.7359999E-02 238.6491 1.522980 239.1312 2.661499 239.6133 2.836899 240.0955 2.349068 240.5776 1.639328 241.0597 0.7903210 241.5418 2.6314000E-02 242.0239 0.1334230 242.5060 2.282974 242.9882 4.038559 243.4703 4.585838 243.9524 4.358849 244.4345 3.976257 244.9166 3.774368 245.3987 3.736389 245.8809 3.749168 246.3630 3.794899 246.8451 3.911514 247.3272 4.255722 247.8093 4.628410 248.2914 4.748909 248.7736 4.542923 249.2557 4.037315 249.7378 3.443825 250.2199 2.296722 250.7020 1.704941 251.1841 2.167320 251.6663 3.094566 252.1484 3.823280 252.6305 4.036545 253.1126 3.892357 253.5947 3.885811 254.0768 4.345558 254.5590 4.540924 255.0411 4.102318 255.5232 3.506958 256.0053 3.254486 256.4874 3.558350 256.9695 4.313164 257.4517 5.266617 257.9338 7.052536 258.4159 8.271744 258.8980 8.647026 259.3801 8.548897 259.8622 8.240364 260.3444 7.829201 260.8265 7.519775 261.3086 7.559380 261.7907 8.297722 262.2728 8.747757 262.7549 8.810623 263.2371 8.606407 263.7192 8.132797 264.2013 7.404869 264.6834 6.754356 265.1655 6.699425 265.6476 7.539528 266.1298 8.320053 266.6119 9.206810 267.0940 9.934616 267.5761 10.08514 268.0582 9.615295 268.5403 9.108681 269.0225 9.355194 269.5046 10.66805 269.9867 11.18204 270.4688 10.08044 270.9509 8.646622 271.4330 8.071869 271.9152 8.470596 272.3973 9.014572 272.8794 8.876587 273.3615 7.994598 273.8436 7.455872 274.3257 7.578606 274.8079 7.836769 275.2900 7.790253 275.7721 7.429764 276.2542 7.067993 276.7363 6.974342 277.2184 7.102013 277.7006 7.017822 278.1827 6.431030 278.6648 5.852272 279.1469 5.653748 279.6290 5.851349 280.1111 6.173378 280.5933 6.489754 281.0754 6.805359 281.5575 7.154655 282.0396 7.819664 282.5217 8.193733 283.0038 7.605095 283.4860 6.260017 283.9681 5.303078 284.4502 5.442734 284.9323 6.142387 285.4144 6.186073 285.8965 5.279129 286.3787 4.456528 286.8608 4.387711 287.3429 4.894867 287.8250 5.397079 288.3071 5.862740 288.7892 5.948082 289.2714 5.037247 289.7535 3.064621 290.2356 1.531609 290.7177 1.430481 291.1998 2.218605 291.6819 2.372879 292.1641 1.259239 292.6462 4.8531000E-02 293.1283 0.2157590 293.6104 1.580612 294.0925 2.805473 294.5746 3.375443 295.0568 3.432770 295.5389 3.116058 296.0210 2.277397 296.5031 1.699158 296.9852 2.473923 297.4673 4.100327 297.9495 5.198318 298.4316 5.080788 298.9137 4.265709 299.3958 3.378777 299.8779 2.401848 300.3600 1.711159 300.8422 1.796196 301.3243 2.279770 301.8064 2.517784 302.2885 2.231995 302.7706 1.779770 303.2527 1.532990 303.7349 1.494316 304.2170 1.619705 304.6991 2.045128 305.1812 2.550598 305.6633 2.876648 306.1454 3.033699 306.6276 2.899780 307.1097 2.150452 307.5918 0.8378220 308.0739 0.1387250 308.5560 0.3730700 309.0381 0.2029420 309.5203 4.1076999E-02 310.0024 9.7038001E-02 310.4845 0.2717670 310.9666 0.5718460 311.4487 0.9601670 311.9308 1.247200 312.4130 1.371193 312.8951 1.412498 313.3772 1.510239 313.8593 1.636459 314.3414 1.575089 314.8235 0.9196170 315.3057 7.5610001E-03 315.7878 0.1320720 316.2699 0.9556580 316.7520 1.919037 317.2341 1.471718 317.7162 0.1515580 318.1984 0.9096530 318.6805 1.263939 319.1626 1.145363 319.6447 0.8427660 320.1268 0.3124620 320.6089 0.1855390 321.0911 0.4948580 321.5732 0.6828540 322.0553 0.8414310 322.5374 1.028900 323.0195 1.127739 323.5016 0.8884580 323.9838 0.3043820 324.4659 1.3657000E-02 324.9480 0.5405500 325.4301 1.287399 325.9122 1.440315 326.3943 0.8372570 326.8765 0.2806020 327.3586 0.4904020 327.8407 1.310883 328.3228 1.863213 328.8049 1.885422 329.2870 1.652695 329.7692 1.241676 330.2513 0.6936800 330.7334 0.6822280 331.2155 2.091202 331.6976 4.220337 332.1797 5.335228 332.6619 5.017792 333.1440 4.354607 333.6261 3.998276 334.1082 3.951584 334.5903 4.346420 335.0724 5.660927 335.5546 7.222191 336.0367 7.796318 336.5188 7.190186 337.0009 7.400490 337.4830 9.816559 337.9651 13.83020 338.4473 18.27063 338.9294 23.23582 339.4115 28.25991 339.8936 33.00251 340.3757 37.48639 340.8578 41.80856 341.3400 46.33104 341.8221 50.33902 342.3042 52.86255 342.7863 53.79718 343.2684 54.10764 343.7505 53.49564 344.2327 52.63234 344.7148 53.27863 345.1969 56.04538 345.6790 59.73392 346.1611 62.78304 346.6432 65.36337 347.1254 69.12238 347.6075 75.25768 348.0896 82.37899 348.5717 88.51010 349.0538 93.49886 349.5359 98.73975 350.0181 104.7770 350.5002 112.0240 350.9823 121.6374 351.4644 133.9684 351.9465 148.3935 352.4286 164.2366 352.9108 181.6826 353.3929 201.9924 353.8750 225.7333 354.3571 252.7675 354.8392 283.1046 355.3214 318.7126 355.8035 352.6561 356.2856 385.7431 356.7677 414.8075 357.2498 435.8286 357.7319 448.4827 358.2141 448.2503 358.6962 425.7884 359.1783 378.1625 359.6604 327.6185 360.1425 270.6779 360.6246 215.2901 361.1068 168.5904 361.5889 131.0176 362.0710 101.1827 362.5531 78.51897 363.0352 63.21750 363.5173 50.63872 363.9995 41.10007 364.4816 33.58110 364.9637 28.10587 365.4458 24.31859 365.9279 21.55605 366.4100 19.60532 366.8922 18.22680 367.3743 16.59200 367.8564 14.40146 368.3385 12.38416 368.8206 10.54762 369.3027 8.962044 369.7849 7.749245 370.2670 6.939743 370.7491 6.411804 371.2312 6.002129 371.7133 5.693634 372.1954 5.611549 372.6776 6.118217 373.1597 6.521385 373.6418 6.281319 374.1239 5.528313 374.6060 4.784378 375.0881 4.481323 375.5703 4.600693 376.0524 4.562416 376.5345 4.491714 377.0166 4.245407 377.4987 3.607605 377.9808 2.842461 378.4630 2.254433 378.9451 1.960777 379.4272 1.964714 379.9093 2.335190 380.3914 3.690079 380.8735 4.345100 381.3557 3.945061 381.8378 3.116623 382.3199 2.140305 382.8020 1.163895 383.2841 0.3931350 383.7662 9.6680000E-02 384.2484 0.3406220 384.7305 0.5818710 385.2126 1.022972 385.6947 1.265038 386.1768 0.8458400 386.6589 0.1443710 387.1411 4.4479001E-02 387.6232 0.8551790 388.1053 2.460625 388.5874 3.367165 389.0695 3.219315 389.5516 3.015572 390.0338 3.133423 390.5159 3.233444 390.9980 2.950027 391.4801 2.185501 391.9622 1.260567 392.4443 0.4927440 392.9265 0.1319810 393.4086 0.4515000 393.8907 0.3174060 394.3728 3.7498001E-02 394.8549 0.6419370 395.3370 1.387672 395.8192 1.913910 396.3013 1.802406 396.7834 1.299706 397.2655 1.289375 397.7476 1.983231 398.2297 2.618546 398.7119 2.811920 399.1940 2.703117 399.6761 2.403076 400.1582 1.869705 400.6403 1.308151 401.1224 0.9329610 401.6046 0.7322080 402.0867 0.5753330 402.5688 0.4776690 403.0509 0.3431170 403.5330 1.4290000E-02 404.0151 0.6057890 404.4973 1.001411 404.9794 1.048569 405.4615 0.7686390 405.9436 7.0039998E-03 406.4257 1.338562 406.9078 2.438560 407.3900 2.432663 407.8721 1.534912 408.3542 0.9679640 408.8363 0.9482190 409.3184 1.161537 409.8005 1.646011 410.2827 2.248390 410.7648 2.326401 411.2469 1.443504 411.7290 0.1853180 412.2111 1.9096000E-02 412.6932 1.534531 413.1754 2.496246 413.6575 2.125237 414.1396 1.230209 414.6217 0.5780260 415.1038 0.3222120 415.5859 0.3325880 416.0681 0.5247880 416.5502 0.9315640 417.0323 1.131866 417.5144 0.9197460 417.9965 0.7504350 418.4786 0.9381640 418.9608 1.289886 419.4429 1.374359 419.9250 0.9547270 420.4071 0.2601240 420.8892 5.7007000E-02 421.3713 0.3077930 421.8535 0.5695190 422.3356 0.7212070 422.8177 0.7619170 423.2998 0.5945510 423.7819 0.2657470 424.2640 2.2758000E-02 424.7462 0.1456070 425.2283 0.6626430 425.7104 1.130524 426.1925 1.700760 426.6746 2.044762 427.1567 1.900467 427.6389 1.469315 428.1210 1.201210 428.6031 1.306534 429.0852 1.620667 429.5673 1.843544 430.0494 1.993706 430.5316 2.022263 431.0137 1.593651 431.4958 1.174889 431.9779 1.260811 432.4600 1.873619 432.9421 2.583893 433.4243 3.256920 433.9064 3.797821 434.3885 3.663521 434.8706 2.484917 435.3527 1.434021 435.8348 1.364052 436.3170 1.908318 436.7991 2.535652 437.2812 3.231422 437.7633 3.808090 438.2454 4.149620 438.7275 4.242599 439.2097 3.874374 439.6918 2.697121 440.1739 1.438736 440.6560 1.360474 441.1381 2.533165 441.6202 3.500290 442.1024 3.762413 442.5845 3.681129 443.0666 3.611511 443.5487 3.557686 444.0308 3.420090 444.5129 3.045341 444.9951 2.491951 445.4772 2.297302 445.9593 2.877075 446.4414 3.278114 446.9235 3.014244 447.4056 2.448929 447.8878 2.242676 448.3699 2.560028 448.8520 2.932831 449.3341 2.615402 449.8162 1.081398 450.2983 0.3922040 450.7805 1.116188 451.2626 2.010597 451.7447 2.598854 452.2268 2.834755 452.7089 2.758095 453.1910 2.366470 453.6732 1.759186 454.1553 1.348610 454.6374 1.136429 455.1195 1.143120 455.6016 1.628441 456.0837 2.137527 456.5659 2.160988 457.0480 1.658920 457.5301 1.200645 458.0122 1.535469 458.4943 2.640770 458.9764 3.245354 459.4586 3.073196 459.9407 2.735580 460.4228 2.438454 460.9049 2.232735 461.3870 2.228806 461.8691 2.501167 462.3513 2.878372 462.8334 3.319786 463.3155 3.822075 463.7976 3.791321 464.2797 2.631081 464.7618 1.283325 465.2440 1.124275 465.7261 2.177368 466.2082 2.841705 466.6903 2.064751 467.1724 0.8880620 467.6545 0.7238920 468.1367 1.624908 468.6188 2.491455 469.1009 2.515579 469.5830 1.927200 470.0651 1.901497 470.5472 3.193390 471.0294 4.017677 471.5115 3.498322 471.9936 2.439354 472.4757 1.900185 472.9578 2.134537 473.4399 2.596687 473.9221 2.628448 474.4042 2.140099 474.8863 1.733551 475.3684 1.428345 475.8505 1.168907 476.3326 0.9726330 476.8148 0.8014830 477.2969 0.5387880 477.7790 0.1194230 478.2611 0.2539830 478.7432 3.2752998E-02 479.2253 1.173042 479.7075 1.866638 480.1896 1.375412 480.6717 0.7491070 481.1538 0.5583880 481.6359 0.7720110 482.1180 1.033905 482.6002 1.176003 483.0823 1.171120 483.5644 0.7933880 484.0465 0.1723710 484.5286 0.6956560 485.0107 4.4098001E-02 485.4929 1.297310 485.9750 2.328056 486.4571 3.144562 486.9392 3.283836 487.4213 1.723213 487.9034 0.6155780 488.3856 1.496040 488.8677 0.4455180 489.3498 1.055038 489.8319 1.836151 490.3140 1.904938 490.7961 1.880211 491.2783 1.720665 491.7604 1.515106 492.2425 1.212318 492.7246 0.9076610 493.2067 0.7542570 493.6888 0.8080670 494.1710 1.087410 494.6531 1.710648 495.1352 3.083855 495.6173 3.458855 496.0994 1.911339 496.5815 0.4165880 497.0637 2.8930999E-02 497.5458 0.4421620 498.0279 0.8657530 498.5100 0.8647310 498.9921 0.5667720 499.4742 0.2262420 499.9564 0.3151860 500.4385 0.4188610 500.9206 0.3623660 501.4027 1.205086 501.8848 1.744347 502.3669 1.974503 502.8491 1.978271 503.3312 1.799141 503.8133 1.502480 504.2954 0.9469070 504.7775 0.1035690 505.2596 0.4335100 505.7418 0.2858350 506.2239 0.2865680 506.7060 0.9504620 507.1881 1.731026 507.6702 2.456352 508.1523 2.981873 508.6345 3.414719 509.1166 3.881943 509.5987 4.402283 510.0808 5.125694 510.5629 6.251221 511.0450 7.722939 511.5272 8.927132 512.0093 9.592621 512.4914 10.36161 512.9735 11.61584 513.4556 13.03000 513.9377 14.00441 514.4199 14.43632 514.9020 15.02866 515.3841 16.73667 515.8662 19.77805 516.3483 22.41915 516.8304 23.73917 517.3126 25.62291 517.7947 28.81165 518.2768 32.84079 518.7589 37.03951 519.2410 41.17458 519.7231 45.31299 520.2053 49.72530 520.6874 54.43198 521.1695 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