#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:33:10 +0300 (Thu, 24 May 2018) $ #$Revision: 716 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000222.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_1000222 loop_ _publ_author_name 'Leufer, U.' 'Tillmanns, E.' _publ_section_title ; Die kristallstruktur von brenkit, Ca2F2CO3 ; _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_page_first 261 _journal_page_last 266 _journal_volume 27 _journal_year 1980 _chemical_compound_source R060247 _chemical_formula_sum 'C Ca2 F2 O3' _chemical_name_mineral Brenkite _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.650 _cell_length_b 7.550 _cell_length_c 6.548 _cell_volume 378.196 _exptl_crystal_density_diffrn 3.129 _cod_original_formula_sum 'Ca2 C O3 F2' _cod_database_code 9011955 _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 R060247.rod _rod_data_source.block 3500000 _rod_database.code 1000222 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 9011955 COD http://www.crystallography.net/cod/9011955.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 141.6301 0.0000000E+00 142.1122 0.8524930 142.5943 2.209167 143.0764 3.309158 143.5585 4.334518 144.0406 2.049042 144.5228 0.3493350 145.0049 0.4815370 145.4870 0.6210780 145.9691 0.1132660 146.4512 1.623108 146.9333 3.050125 147.4155 3.890671 147.8976 4.246597 148.3797 4.974030 148.8618 5.808899 149.3439 7.197632 149.8260 9.415680 150.3082 13.56917 150.7903 17.34286 151.2724 20.25606 151.7545 22.25117 152.2366 25.03595 152.7188 29.21680 153.2009 33.92911 153.6830 38.43190 154.1651 42.32602 154.6472 46.33568 155.1293 50.58667 155.6115 55.13182 156.0936 59.65773 156.5757 63.70007 157.0578 67.84360 157.5399 72.67636 158.0220 78.58298 158.5042 85.03329 158.9863 92.06075 159.4684 99.91795 159.9505 107.0615 160.4326 112.2698 160.9147 116.5627 161.3969 121.4532 161.8790 128.3216 162.3611 135.3107 162.8432 141.5019 163.3253 146.6848 163.8074 151.1547 164.2896 155.0259 164.7717 158.2704 165.2538 160.8316 165.7359 162.4489 166.2180 163.5012 166.7001 164.3625 167.1823 165.3338 167.6644 165.5617 168.1465 163.9905 168.6286 161.1398 169.1107 158.4737 169.5928 156.6384 170.0750 155.4646 170.5571 154.8320 171.0392 155.0058 171.5213 155.2507 172.0034 154.3605 172.4855 152.7524 172.9677 152.2809 173.4498 154.8101 173.9319 159.0316 174.4140 163.1012 174.8961 166.7858 175.3782 170.3147 175.8604 174.7828 176.3425 179.9054 176.8246 183.7519 177.3067 186.1583 177.7888 186.8157 178.2709 184.9423 178.7531 180.0721 179.2352 172.7312 179.7173 162.9728 180.1994 150.8417 180.6815 138.3279 181.1636 126.9000 181.6458 116.4619 182.1279 107.1266 182.6100 98.87622 183.0921 91.69333 183.5742 85.17963 184.0563 79.42059 184.5385 74.82024 185.0206 72.34683 185.5027 71.64690 185.9848 71.15251 186.4669 70.13747 186.9490 68.93146 187.4312 68.48137 187.9133 68.81700 188.3954 69.75536 188.8775 71.35088 189.3596 73.51965 189.8417 75.53477 190.3239 77.00584 190.8060 78.06247 191.2881 79.38045 191.7702 81.03551 192.2523 82.62076 192.7344 83.71924 193.2166 84.32788 193.6987 84.38867 194.1808 83.93799 194.6629 82.95821 195.1450 81.12433 195.6271 78.32143 196.1093 74.96320 196.5914 71.62804 197.0735 68.33022 197.5556 64.85909 198.0377 61.18471 198.5198 57.27350 199.0020 52.88974 199.4841 47.80887 199.9662 42.59001 200.4483 38.18509 200.9304 34.74194 201.4125 31.21271 201.8947 26.91650 202.3768 21.71458 202.8589 17.43921 203.3410 14.31836 203.8231 11.96291 204.3052 9.574417 204.7874 7.008347 205.2695 4.756027 205.7516 3.207413 206.2337 2.531281 206.7158 1.383484 207.1979 0.4998930 207.6801 2.588593 208.1622 3.720154 208.6443 3.709824 209.1264 3.505692 209.6085 3.574692 210.0906 4.117477 210.5728 3.969849 211.0549 2.940262 211.5370 1.337326 212.0191 0.1103520 212.5012 1.318619 212.9833 2.608109 213.4655 4.097565 213.9476 5.783981 214.4297 7.727692 214.9118 10.02049 215.3939 12.52277 215.8760 14.93111 216.3581 17.13972 216.8403 19.43254 217.3224 21.88814 217.8045 24.46942 218.2866 27.39365 218.7687 30.74760 219.2508 34.40388 219.7330 37.93985 220.2151 41.30049 220.6972 44.61824 221.1793 47.87624 221.6614 50.98749 222.1435 54.32744 222.6257 57.93362 223.1078 61.76575 223.5899 65.81801 224.0720 70.14760 224.5541 74.62860 225.0362 79.36667 225.5184 84.62195 226.0005 89.36821 226.4826 93.35661 226.9647 96.90396 227.4468 101.0601 227.9289 106.1447 228.4111 111.3176 228.8932 116.2422 229.3753 120.9789 229.8574 125.2948 230.3395 129.0089 230.8216 132.3090 231.3038 135.8226 231.7859 139.8605 232.2680 143.6168 232.7501 146.7243 233.2322 149.0485 233.7143 151.0458 234.1965 152.9536 234.6786 154.4941 235.1607 154.8565 235.6428 153.5829 236.1249 151.7875 236.6070 149.9240 237.0892 147.9811 237.5713 146.0380 238.0534 144.4400 238.5355 142.7492 239.0176 139.7822 239.4997 134.8884 239.9819 129.5751 240.4640 124.5315 240.9461 119.9393 241.4282 115.1378 241.9103 110.2297 242.3924 105.0846 242.8746 99.29425 243.3567 92.31224 243.8388 85.52368 244.3209 79.54607 244.8030 74.91014 245.2851 69.80745 245.7673 63.93695 246.2494 57.72546 246.7315 52.06631 247.2136 46.97922 247.6957 42.41476 248.1778 38.41420 248.6600 35.21674 249.1421 31.92404 249.6242 28.34273 250.1063 24.74332 250.5884 21.69205 251.0705 19.45676 251.5527 17.29353 252.0348 14.87112 252.5169 11.91257 252.9990 9.658813 253.4811 8.366608 253.9632 7.584213 254.4454 6.519348 254.9275 4.970078 255.4096 3.502747 255.8917 2.264450 256.3738 1.238480 256.8560 0.5860900 257.3381 0.4064940 257.8202 0.5101320 258.3023 0.6572420 258.7844 0.9824830 259.2665 1.057220 259.7487 0.6713870 260.2308 0.2662350 260.7129 1.031326 261.1950 1.660553 261.6771 2.079422 262.1592 2.131699 262.6414 1.673904 263.1235 1.204010 263.6056 0.8419040 264.0877 0.5871580 264.5698 0.4866030 265.0519 0.7049100 265.5341 0.9461520 266.0162 0.6475680 266.4983 0.5379940 266.9804 1.407455 267.4625 1.482956 267.9446 0.7999270 268.4268 0.8381500 268.9089 1.719940 269.3910 2.974106 269.8731 3.967087 270.3552 4.572006 270.8373 5.521698 271.3195 7.016876 271.8016 8.967743 272.2837 10.53001 272.7658 11.59492 273.2479 12.61092 273.7300 14.04166 274.2122 15.95123 274.6943 17.86682 275.1764 19.65726 275.6585 21.37294 276.1406 23.28279 276.6227 25.44226 277.1049 27.67645 277.5870 29.90326 278.0691 32.14264 278.5512 34.01483 279.0333 35.37007 279.5154 36.37437 279.9976 37.67619 280.4797 39.37981 280.9618 40.85512 281.4439 41.54889 281.9260 41.46152 282.4081 41.55241 282.8903 41.96297 283.3724 42.55203 283.8545 42.90936 284.3366 43.03770 284.8187 43.21823 285.3008 43.76570 285.7830 44.65881 286.2651 45.11238 286.7472 44.94769 287.2293 44.53525 287.7114 44.49995 288.1935 44.83997 288.6757 45.42659 289.1578 46.30995 289.6399 47.41905 290.1220 48.33275 290.6041 48.99345 291.0862 49.58476 291.5684 50.59665 292.0505 51.93892 292.5326 52.74478 293.0147 52.23608 293.4968 50.85802 293.9789 50.01479 294.4611 49.83035 294.9432 49.71053 295.4253 49.09099 295.9074 47.97913 296.3895 46.43825 296.8716 44.36626 297.3538 41.89964 297.8359 39.26772 298.3180 36.44388 298.8001 33.53340 299.2822 30.16926 299.7643 26.71135 300.2465 24.18806 300.7286 23.62431 301.2107 23.74812 301.6928 22.64962 302.1749 20.41673 302.6570 18.21346 303.1392 17.02840 303.6213 16.50424 304.1034 16.07977 304.5855 15.67008 305.0676 15.19529 305.5497 14.40237 306.0319 13.38878 306.5140 12.61221 306.9961 12.56998 307.4782 12.87242 307.9603 13.08167 308.4424 13.14793 308.9246 12.99789 309.4067 12.39336 309.8888 11.49518 310.3709 10.74922 310.8530 10.56630 311.3351 10.55540 311.8173 10.38120 312.2994 9.946144 312.7815 9.465240 313.2636 9.036919 313.7457 8.658188 314.2278 8.317924 314.7100 7.890968 315.1921 7.600243 315.6742 7.695526 316.1563 8.298050 316.6384 8.690598 317.1205 8.471893 317.6027 7.894775 318.0848 7.249245 318.5669 6.594070 319.0490 5.900513 319.5311 5.124886 320.0132 4.292038 320.4954 3.615021 320.9775 3.086235 321.4596 2.696655 321.9417 2.488640 322.4238 2.731468 322.9059 2.914406 323.3881 3.063904 323.8702 3.171486 324.3523 2.871056 324.8344 1.273659 325.3165 0.2693560 325.7986 0.9761510 326.2808 0.4626850 326.7629 1.264366 327.2450 0.7707210 327.7271 0.6168440 328.2092 1.316261 328.6913 0.6664200 329.1735 9.9365003E-02 329.6556 0.5042420 330.1377 0.3680880 330.6198 0.2146000 331.1019 2.8198000E-02 331.5840 0.1765900 332.0662 0.3622890 332.5483 0.4777910 333.0304 0.6536710 333.5125 1.014923 333.9946 1.746208 334.4767 1.817078 334.9589 0.8656460 335.4410 0.4325560 335.9231 1.218735 336.4052 1.341782 336.8873 1.344727 337.3694 1.373764 337.8516 1.426613 338.3336 1.219284 338.8158 0.6003720 339.2979 7.0570000E-03 339.7800 9.6100003E-02 340.2621 0.4507900 340.7442 0.6880490 341.2263 0.2769550 341.7085 0.4714890 342.1906 0.3480680 342.6727 0.7798920 343.1548 1.956490 343.6369 2.525658 344.1190 2.515976 344.6012 2.374153 345.0833 2.050354 345.5654 1.792061 346.0475 2.191048 346.5296 3.202782 347.0117 4.124695 347.4939 4.479385 347.9760 4.418449 348.4581 4.460754 348.9402 4.626663 349.4223 4.919472 349.9044 5.517563 350.3866 6.290627 350.8687 6.791206 351.3508 6.623528 351.8329 6.165276 352.3150 5.989029 352.7971 6.091194 353.2793 6.320015 353.7614 6.651199 354.2435 7.014427 354.7256 7.297485 355.2077 7.472000 355.6898 7.540779 356.1720 7.447144 356.6541 7.226410 357.1362 7.038078 357.6183 7.156189 358.1004 7.253403 358.5826 6.949341 359.0647 5.943230 359.5468 5.112030 360.0289 5.148956 360.5110 5.683319 360.9931 6.004784 361.4753 5.795776 361.9574 5.331306 362.4395 4.657242 362.9216 3.722275 363.4037 2.975327 363.8858 2.611351 364.3680 2.474388 364.8501 2.403091 365.3322 2.363533 365.8143 2.392525 366.2964 2.593941 366.7785 2.960014 367.2607 3.095337 367.7428 2.853935 368.2249 2.444550 368.7070 1.984619 369.1891 1.215744 369.6712 0.7521590 370.1534 0.7016680 370.6355 0.9684450 371.1176 1.262474 371.5997 1.616463 372.0818 1.950714 372.5639 2.278534 373.0461 2.708893 373.5282 2.734314 374.0103 2.193550 374.4924 1.390785 374.9745 0.7750780 375.4566 0.3518140 375.9388 9.5367000E-02 376.4209 6.5246999E-02 376.9030 0.2387470 377.3851 0.1687320 377.8672 0.2577130 378.3493 0.5702900 378.8315 0.1082380 379.3136 1.157547 379.7957 1.855812 380.2778 1.568588 380.7599 0.7450710 381.2420 0.4906620 381.7242 0.8109970 382.2063 1.174850 382.6884 1.167999 383.1705 0.8695070 383.6526 0.7099300 384.1347 0.8775790 384.6169 1.135139 385.0990 1.230507 385.5811 1.154305 386.0632 1.089149 386.5453 1.347839 387.0274 1.683777 387.5096 1.616051 387.9917 1.129349 388.4738 0.7223510 388.9559 1.046661 389.4380 1.608986 389.9201 1.729515 390.4023 0.7477190 390.8844 0.2163540 391.3665 0.3067630 391.8486 0.2494430 392.3307 0.7460710 392.8128 0.9816280 393.2950 1.048676 393.7771 0.8991850 394.2592 0.4117130 394.7413 1.3878000E-02 395.2234 0.3092350 395.7055 0.4507140 396.1877 0.4028700 396.6698 0.1442720 397.1519 0.5627370 397.6340 0.5958330 398.1161 0.2001500 398.5982 5.0873000E-02 399.0804 0.4132390 399.5625 0.8487630 400.0446 1.121788 400.5267 1.287033 401.0088 1.273323 401.4909 0.9098280 401.9731 0.3376160 402.4552 0.1740340 402.9373 0.7262420 403.4194 1.187515 403.9015 1.061623 404.3836 5.2260999E-02 404.8658 0.2953110 405.3479 0.2271500 405.8300 1.123001 406.3121 1.717407 406.7942 2.003143 407.2763 2.003128 407.7585 1.558067 408.2406 0.8102720 408.7227 0.6549070 409.2048 1.147171 409.6869 1.765297 410.1690 2.140182 410.6512 2.265450 411.1333 2.056496 411.6154 1.347702 412.0975 0.5703580 412.5796 0.3854830 413.0617 0.7233430 413.5439 1.222122 414.0260 1.956032 414.5081 2.624565 414.9902 2.655579 415.4723 1.950256 415.9544 1.269371 416.4366 1.368088 416.9187 1.864311 417.4008 2.183273 417.8829 1.903488 418.3650 1.563156 418.8471 1.549049 419.3293 1.792778 419.8114 1.880074 420.2935 1.347946 420.7756 0.7772140 421.2577 0.5918120 421.7398 1.067436 422.2220 1.525909 422.7041 1.893318 423.1862 2.143753 423.6683 2.235405 424.1504 1.853806 424.6325 1.626556 425.1147 1.828262 425.5968 2.549080 426.0789 2.882111 426.5610 2.625038 427.0431 2.161507 427.5252 1.786064 428.0074 1.491997 428.4895 1.334969 428.9716 1.392868 429.4537 1.560310 429.9358 1.534996 430.4179 1.243729 430.9001 1.016876 431.3822 1.041824 431.8643 1.323074 432.3464 1.586967 432.8285 1.844009 433.3106 2.041405 433.7928 2.060783 434.2749 1.932793 434.7570 1.785355 435.2391 1.607414 435.7212 1.431595 436.2033 1.480545 436.6855 1.764275 437.1676 1.903267 437.6497 1.381783 438.1318 0.5715710 438.6139 1.1131000E-02 439.0960 0.2255630 439.5782 0.1324160 440.0603 0.6283720 440.5424 1.688019 441.0245 2.354156 441.5066 1.922287 441.9887 1.353416 442.4709 1.250946 442.9530 1.612930 443.4351 1.909988 443.9172 1.936218 444.3993 1.822571 444.8814 1.657898 445.3636 1.396210 445.8457 1.158775 446.3278 0.9360200 446.8099 0.7547380 447.2920 0.6699370 447.7741 0.7254790 448.2563 0.7995910 448.7384 0.8349530 449.2205 0.8442080 449.7026 0.9331360 450.1847 1.151108 450.6668 1.351234 451.1490 1.342926 451.6311 1.055931 452.1132 0.8582310 452.5953 0.7950520 453.0774 0.8501890 453.5595 1.138832 454.0417 1.718483 454.5238 2.143677 455.0059 2.066818 455.4880 1.577148 455.9701 1.135361 456.4522 0.7561870 456.9344 0.4307940 457.4165 7.7552997E-02 457.8986 0.2405400 458.3807 0.3231890 458.8628 1.4290000E-02 459.3449 0.4758070 459.8271 0.7289050 460.3092 0.8076100 460.7913 0.8935850 461.2734 1.076782 461.7555 1.323700 462.2376 1.658966 462.7198 2.162628 463.2019 2.414482 463.6840 1.972389 464.1661 1.232216 464.6482 0.6701510 465.1303 0.3704150 465.6125 0.2888180 466.0946 0.5969540 466.5767 1.225075 467.0588 1.497467 467.5409 0.9820480 468.0230 0.4423750 468.5052 0.2250820 468.9873 0.5122150 469.4694 0.6614150 469.9515 0.5995790 470.4336 0.4671100 470.9157 0.4727710 471.3979 0.6624600 471.8800 0.8394620 472.3621 0.9513850 472.8442 1.005867 473.3263 1.134415 473.8084 1.355316 474.2906 1.544083 474.7727 1.580177 475.2548 1.494972 475.7369 1.475143 476.2190 1.570564 476.7011 1.603897 477.1833 1.157509 477.6654 0.4524460 478.1475 0.1000370 478.6296 0.7107320 479.1117 1.555901 479.5938 1.827545 480.0760 1.593895 480.5581 1.426392 481.0402 1.916374 481.5223 2.476059 482.0044 2.578705 482.4865 1.944107 482.9687 1.359688 483.4508 1.152565 483.9329 1.136711 484.4150 1.050270 484.8971 0.6727370 485.3792 0.4008100 485.8614 0.3902890 486.3435 0.3175810 486.8256 0.8430560 487.3077 1.495567 487.7898 1.666626 488.2719 8.7165996E-02 488.7541 0.6421130 489.2362 0.3775860 489.7183 8.5212998E-02 490.2004 1.176918 490.6825 0.2926560 491.1646 0.7677610 491.6468 0.8177030 492.1289 1.330315 492.6110 0.8414920 493.0931 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