#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:23:33 +0300 (Thu, 24 May 2018) $ #$Revision: 704 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000214.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_1000214 loop_ _publ_author_name 'Belovitskaya, Yu.V.' 'Pekov, I.V.' 'Gobechiya, E.R.' 'Chukanov, N.V.' 'Kabalov, Yu.K.' 'Yamnova, N.A.' 'Schneider, J.' _publ_section_title ; Crystal structures of two ancylite modifications ; _journal_name_full Kristallografiya _journal_page_first 259 _journal_page_last 264 _journal_volume 47 _journal_year 2002 _chemical_compound_source R060218 _chemical_formula_sum 'C2 H2.64 Ba0.01 Ca0.02 Ce0.98 F0.14 O7.74 Sr0.98' _chemical_name_systematic ; (Sr0.48 Ce0.48 Ca0.02 Ba0.01) (Sr0.5 Ce0.5) (C O3)2 ((O H)0.84 F0.14) (H2 O)0.9 ; _space_group_IT_number 26 _symmetry_space_group_name_Hall 'P 2c -2' _symmetry_space_group_name_H-M 'P m c 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.0634 _cell_length_b 8.5898 _cell_length_c 7.2781 _cell_volume 316.551 _citation_journal_id_ASTM KRISAJ _cod_data_source_file Belovitskaya_KRISAJ_2002_720.cif _cod_data_source_block C2H2.64Ba0.01Ca0.02Ce0.98F0.14O7.74Sr0.98 _cod_original_cell_volume 316.5507 _cod_database_code 1531127 _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 R060218.rod _rod_data_source.block 3500000 _rod_database.code 1000214 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 1531127 COD http://www.crystallography.net/cod/1531127.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 164.8777 0.0000000E+00 165.3598 2.134295 165.8420 4.949692 166.3241 4.813529 166.8062 2.975352 167.2883 2.363320 167.7704 2.0290001E-03 168.2525 1.212871 168.7346 0.5902510 169.2168 0.5418610 169.6989 1.603848 170.1810 1.631346 170.6631 1.517788 171.1452 2.367681 171.6273 4.996659 172.1095 8.269437 172.5916 11.27950 173.0737 14.05505 173.5558 17.04974 174.0379 20.61370 174.5201 24.57796 175.0022 28.76835 175.4843 33.12586 175.9664 37.69584 176.4485 42.25626 176.9306 46.84888 177.4128 51.87296 177.8949 58.10824 178.3770 65.00850 178.8591 71.52893 179.3412 76.83603 179.8233 81.60785 180.3055 86.95219 180.7876 92.92714 181.2697 99.22289 181.7518 105.8752 182.2339 112.6948 182.7160 119.3046 183.1982 125.4566 183.6803 131.2557 184.1624 136.7548 184.6445 141.8807 185.1266 147.0784 185.6087 153.1006 186.0909 159.8051 186.5730 166.0857 187.0551 171.3545 187.5372 175.8259 188.0193 180.5307 188.5014 185.5922 188.9836 190.3153 189.4657 193.9800 189.9478 196.5835 190.4299 198.4428 190.9120 199.8835 191.3941 200.7571 191.8763 200.1204 192.3584 197.8055 192.8405 194.4784 193.3226 191.2351 193.8047 188.0894 194.2868 183.6425 194.7690 176.6483 195.2511 167.3507 195.7332 158.6558 196.2153 150.8119 196.6974 143.1945 197.1795 135.1696 197.6617 126.7130 198.1438 117.7892 198.6259 107.9400 199.1080 97.21535 199.5901 87.68771 200.0722 79.51080 200.5544 72.43872 201.0365 66.27940 201.5186 61.04765 202.0007 56.31244 202.4828 51.79696 202.9649 47.45899 203.4471 43.87751 203.9292 41.03904 204.4113 38.89991 204.8934 37.30970 205.3755 36.25269 205.8576 35.86829 206.3398 36.19932 206.8219 37.22684 207.3040 39.16561 207.7861 42.25953 208.2682 45.26145 208.7503 47.88389 209.2325 49.96396 209.7146 52.17063 210.1967 54.68412 210.6788 57.34854 211.1609 61.03358 211.6430 65.85972 212.1252 71.53720 212.6073 77.43974 213.0894 83.64493 213.5715 89.82126 214.0536 95.67015 214.5357 100.9153 215.0179 106.9730 215.5000 114.0689 215.9821 121.8649 216.4642 129.6849 216.9463 137.5494 217.4284 145.2630 217.9105 152.8234 218.3927 160.1960 218.8748 167.4996 219.3569 174.7698 219.8390 181.7061 220.3211 188.8053 220.8032 196.4210 221.2854 203.7723 221.7675 210.9159 222.2496 217.9795 222.7317 224.0305 223.2138 229.5970 223.6959 234.6700 224.1781 239.4786 224.6602 244.2027 225.1423 248.3653 225.6244 251.5646 226.1065 253.2769 226.5886 255.5065 227.0708 258.3604 227.5529 261.5911 228.0350 264.7267 228.5171 267.6501 228.9992 270.8230 229.4813 274.4274 229.9635 278.6459 230.4456 282.4280 230.9277 285.7066 231.4098 288.6374 231.8919 291.4993 232.3740 294.1435 232.8562 296.9564 233.3383 300.1741 233.8204 304.0892 234.3025 307.4284 234.7846 309.8599 235.2667 311.8889 235.7489 314.4594 236.2310 317.8625 236.7131 321.3397 237.1952 324.6649 237.6773 327.7756 238.1594 330.9389 238.6416 334.3316 239.1237 337.5528 239.6058 339.9943 240.0879 341.4148 240.5700 342.6529 241.0521 343.9787 241.5343 345.5413 242.0164 346.2019 242.4985 345.5216 242.9806 344.3036 243.4627 343.8310 243.9448 345.0590 244.4270 345.3135 244.9091 343.6773 245.3912 339.7447 245.8733 335.8917 246.3554 332.4944 246.8375 328.9115 247.3197 324.2971 247.8018 318.3261 248.2839 311.8316 248.7660 304.9437 249.2481 297.5945 249.7302 290.1721 250.2124 282.7774 250.6945 275.2097 251.1766 267.0525 251.6587 258.0482 252.1408 249.0143 252.6229 240.2582 253.1051 231.7553 253.5872 222.6765 254.0693 212.5790 254.5514 202.1699 255.0335 192.1066 255.5156 182.5131 255.9978 173.3197 256.4799 164.5730 256.9620 156.2111 257.4441 147.7310 257.9262 139.0409 258.4083 130.3852 258.8904 122.1222 259.3726 114.2243 259.8547 106.5761 260.3368 99.27010 260.8189 92.22810 261.3010 85.44117 261.7831 79.00058 262.2653 72.66511 262.7474 66.27441 263.2295 59.49887 263.7116 53.46548 264.1937 48.38654 264.6758 44.18322 265.1580 40.04104 265.6401 35.89005 266.1222 31.97982 266.6043 28.59692 267.0864 25.91085 267.5685 22.96077 268.0507 19.38700 268.5328 15.50824 269.0149 12.54851 269.4970 10.74672 269.9791 9.199961 270.4612 7.261786 270.9434 4.831612 271.4255 2.594268 271.9076 0.5793250 272.3897 1.246287 272.8718 3.075128 273.3539 4.924604 273.8361 3.136300 274.3182 2.104198 274.8003 1.977638 275.2824 1.429440 275.7645 0.3040880 276.2466 1.120599 276.7288 1.995528 277.2109 0.8088350 277.6930 0.2192640 278.1751 1.079207 278.6572 1.776947 279.1393 2.282116 279.6215 2.502558 280.1036 2.706777 280.5857 3.350985 281.0678 3.001379 281.5499 1.817661 282.0320 0.6561160 282.5142 0.4695410 282.9963 0.5712060 283.4784 0.1434010 283.9605 2.0333000E-02 284.4426 7.5887002E-02 284.9247 1.7658999E-02 285.4069 0.1794560 285.8890 0.9264560 286.3711 2.005343 286.8532 2.023875 287.3353 0.8208480 287.8174 0.5270150 288.2996 1.000647 288.7817 0.5108740 289.2638 0.3167310 289.7459 0.3493890 290.2280 0.6780340 290.7101 0.7520330 291.1923 0.6002670 291.6744 1.043206 292.1565 1.182646 292.6386 1.073887 293.1207 0.9996600 293.6028 1.046235 294.0850 1.130618 294.5671 1.153234 295.0492 1.113482 295.5313 1.361304 296.0134 0.7804880 296.4955 6.8880998E-02 296.9777 0.4358820 297.4598 8.8944003E-02 297.9419 0.4613420 298.4240 0.3970360 298.9061 0.1804280 299.3882 0.7215230 299.8704 0.8012230 300.3525 0.6393810 300.8346 0.6399200 301.3167 0.8632690 301.7988 1.206913 302.2809 1.702436 302.7631 1.757676 303.2452 1.612503 303.7273 2.146467 304.2094 1.648005 304.6915 1.574786 305.1736 2.047215 305.6558 2.346550 306.1379 1.935408 306.6200 2.143142 307.1021 2.711458 307.5842 3.166531 308.0663 3.612592 308.5485 4.193667 309.0306 4.901811 309.5127 5.516651 309.9948 5.710413 310.4769 5.770155 310.9590 6.081404 311.4412 7.166663 311.9233 8.148502 312.4054 8.198011 312.8875 7.496033 313.3696 7.015549 313.8517 7.536313 314.3339 8.408869 314.8160 9.052360 315.2981 9.137847 315.7802 9.278996 316.2623 9.942718 316.7444 10.92517 317.2266 11.67234 317.7087 11.66382 318.1908 11.54717 318.6729 11.74297 319.1550 12.43060 319.6371 13.12083 320.1193 13.71805 320.6014 14.20091 321.0835 14.53241 321.5656 14.20098 322.0477 14.13964 322.5298 14.89474 323.0120 16.71868 323.4941 18.20387 323.9762 18.80243 324.4583 19.01389 324.9404 19.37905 325.4225 20.37771 325.9047 21.14268 326.3868 21.21757 326.8689 20.55982 327.3510 20.53267 327.8331 21.75146 328.3152 23.32490 328.7974 24.63836 329.2795 25.68053 329.7616 26.46185 330.2437 26.77864 330.7258 26.66477 331.2079 26.66987 331.6901 27.13692 332.1722 27.68847 332.6543 28.13122 333.1364 28.22239 333.6185 28.64598 334.1006 29.52858 334.5828 30.64605 335.0649 31.48310 335.5470 31.88598 336.0291 32.17754 336.5112 32.48534 336.9933 32.83149 337.4755 33.15784 337.9576 33.44044 338.4397 33.69816 338.9218 34.04753 339.4039 34.49230 339.8860 35.13258 340.3681 36.04007 340.8503 37.17730 341.3324 37.95835 341.8145 38.27680 342.2966 38.53702 342.7787 39.10245 343.2608 39.95940 343.7430 41.01955 344.2251 42.35270 344.7072 43.84975 345.1893 44.99992 345.6714 45.75473 346.1535 46.36030 346.6357 46.81602 347.1178 47.21865 347.5999 48.23843 348.0820 50.07962 348.5641 52.26785 349.0462 54.24357 349.5284 55.97806 350.0105 57.39501 350.4926 58.15537 350.9747 58.61208 351.4568 59.63094 351.9389 61.28256 352.4211 63.09522 352.9032 64.42374 353.3853 65.51184 353.8674 67.02307 354.3495 69.40001 354.8316 72.15170 355.3138 74.90518 355.7959 77.59618 356.2780 79.88894 356.7601 81.17387 357.2422 82.08459 357.7243 83.45258 358.2065 85.66562 358.6886 88.09872 359.1707 90.34733 359.6528 92.47983 360.1349 94.68806 360.6170 97.04618 361.0992 99.53983 361.5813 102.1630 362.0634 105.0132 362.5455 107.7152 363.0276 110.0803 363.5097 112.2356 363.9919 114.3750 364.4740 116.3864 364.9561 118.5382 365.4382 120.9610 365.9203 123.6867 366.4024 126.3805 366.8846 129.0558 367.3667 131.6388 367.8488 134.0653 368.3309 136.7260 368.8130 138.8333 369.2951 140.0737 369.7773 140.5801 370.2594 141.1993 370.7415 141.8122 371.2236 142.6091 371.7057 143.7514 372.1878 145.6306 372.6700 147.1125 373.1521 148.2906 373.6342 148.9767 374.1163 148.7814 374.5984 147.2176 375.0805 145.7841 375.5627 145.0719 376.0448 145.1232 376.5269 144.6602 377.0090 143.6386 377.4911 142.1827 377.9732 140.3877 378.4554 138.1979 378.9375 136.0247 379.4196 133.9782 379.9017 132.0254 380.3838 129.8854 380.8659 127.6366 381.3481 125.0276 381.8302 121.5891 382.3123 117.4830 382.7944 113.9124 383.2765 111.0412 383.7586 108.6564 384.2408 106.5818 384.7229 104.7607 385.2050 102.6296 385.6871 99.67350 386.1692 96.37019 386.6513 93.49031 387.1335 91.08199 387.6156 88.93980 388.0977 87.16788 388.5798 85.51558 389.0619 83.50636 389.5440 80.76846 390.0262 77.86125 390.5083 75.19013 390.9904 72.70878 391.4725 70.35253 391.9546 68.03920 392.4367 65.83409 392.9189 63.77141 393.4010 61.92550 393.8831 60.08802 394.3652 58.15834 394.8473 56.19547 395.3294 54.27347 395.8116 52.47909 396.2937 50.68013 396.7758 48.81819 397.2579 46.90598 397.7400 45.02263 398.2221 43.23136 398.7043 41.43913 399.1864 39.59593 399.6685 37.59421 400.1506 35.69410 400.6327 33.87008 401.1148 32.12333 401.5970 30.56296 402.0791 29.26186 402.5612 28.08407 403.0433 26.99652 403.5254 26.03724 404.0075 25.01232 404.4897 23.91777 404.9718 22.78211 405.4539 21.62874 405.9360 20.42229 406.4181 19.31047 406.9002 18.34358 407.3824 17.51477 407.8645 16.64902 408.3466 15.73800 408.8287 14.86181 409.3108 14.13012 409.7929 13.52647 410.2751 12.71173 410.7572 11.57510 411.2393 10.27203 411.7214 9.030106 412.2035 7.867789 412.6856 7.035070 413.1678 6.923420 413.6499 7.204558 414.1320 7.155500 414.6141 6.726254 415.0962 6.148956 415.5783 5.513100 416.0605 4.899145 416.5426 4.448552 417.0247 4.294956 417.5068 4.241132 417.9889 4.280298 418.4710 4.362376 418.9532 4.176695 419.4353 3.211776 419.9174 2.122789 420.3995 1.466117 420.8816 1.474823 421.3637 1.501342 421.8459 1.209931 422.3280 0.7916780 422.8101 0.5337290 423.2922 0.7442380 423.7743 0.9019300 424.2564 0.8508810 424.7386 0.5792560 425.2207 0.2024610 425.7028 0.5083000 426.1849 0.7391180 426.6670 0.3798460 427.1491 0.6946670 427.6313 0.7991860 428.1134 0.5062390 428.5955 7.8240000E-03 429.0776 0.1032100 429.5597 0.1446460 430.0418 0.5145430 430.5240 0.6605950 431.0061 0.2219050 431.4882 0.2974330 431.9703 0.3869230 432.4524 0.2219710 432.9345 0.5723180 433.4167 0.6070680 433.8988 0.5694600 434.3809 0.5582030 434.8630 0.3505830 435.3451 0.4389660 435.8272 0.4001980 436.3094 4.5274999E-02 436.7915 7.6544002E-02 437.2736 0.5065740 437.7557 0.3731540 438.2378 0.3660670 438.7199 0.4148150 439.2020 0.1944490 439.6841 0.1428600 440.1663 0.1511420 440.6484 0.1318760 441.1305 0.2710380 441.6126 0.1823360 442.0947 0.3411780 442.5768 3.5847001E-02 443.0590 1.5519999E-03 443.5411 8.0094002E-02 444.0232 0.1499540 444.5053 0.1748780 444.9874 0.2257250 445.4695 0.2608630 445.9517 9.2841998E-02 446.4338 9.7474001E-02 446.9159 6.1400002E-04 447.3980 0.1903730 447.8801 0.1158060 448.3622 0.1220870 448.8444 0.1340630 449.3265 8.8086002E-02 449.8086 0.2064500 450.2907 0.2565350 450.7728 0.2088050 451.2549 0.1666210 451.7371 0.1106340 452.2192 8.2832001E-02 452.7013 0.2322480 453.1834 1.0611000E-02 453.6655 0.3013760 454.1476 0.1907040 454.6298 0.2361320 455.1119 0.1518940 455.5940 0.1578550 456.0761 0.1733120 456.5582 0.2143640 457.0403 7.3025003E-02 457.5225 0.2135860 458.0046 0.2344930 458.4867 0.1821310 458.9688 0.4426250 459.4509 0.6109720 459.9330 0.5931370 460.4152 0.1455780 460.8973 0.2547060 461.3794 0.6378120 461.8615 0.7132880 462.3436 0.6911800 462.8257 0.6382220 463.3079 0.5931090 463.7900 0.6057510 464.2721 0.8565500 464.7542 0.9665610 465.2363 0.6169990 465.7184 0.5394740 466.2006 0.9943990 466.6827 0.9183660 467.1648 0.7201670 467.6469 0.5361720 468.1290 0.4849010 468.6111 0.6618510 469.0933 0.7444330 469.5754 0.7913510 470.0575 0.8518170 470.5396 0.9166370 471.0217 1.023006 471.5038 1.224452 471.9860 1.458493 472.4681 1.507999 472.9502 1.340207 473.4323 1.093296 473.9144 0.9137680 474.3965 1.581628 474.8787 1.267536 475.3608 1.974832 475.8429 3.515551 476.3250 3.355841 476.8071 1.851338 477.2892 1.154908 477.7714 1.259282 478.2535 1.291546 478.7356 1.872395 479.2177 2.502992 479.6998 3.040557 480.1819 3.590270 480.6641 3.907912 481.1462 3.547399 481.6283 2.421994 482.1104 1.539665 482.5925 1.682386 483.0746 2.285273 483.5568 2.744057 484.0389 2.949372 484.5210 2.958504 485.0031 2.639019 485.4852 2.101019 485.9673 1.692302 486.4495 1.474629 486.9316 1.344603 487.4137 1.325316 487.8958 1.424615 488.3779 1.520289 488.8600 1.680691 489.3422 1.787251 489.8243 1.721751 490.3064 1.407642 490.7885 1.188964 491.2706 1.158616 491.7527 1.265279 492.2349 1.470965 492.7170 1.818407 493.1991 2.000900 493.6812 1.771155 494.1633 1.277907 494.6454 1.110015 495.1276 1.258779 495.6097 1.437432 496.0918 1.333167 496.5739 1.013474 497.0560 0.6174640 497.5381 0.9020500 498.0203 1.281495 498.5024 1.098212 498.9845 0.5431410 499.4666 0.6721670 499.9487 0.9004280 500.4308 1.074059 500.9130 1.161621 501.3951 1.124785 501.8772 1.133307 502.3593 1.475573 502.8414 1.792814 503.3235 1.845550 503.8057 1.322181 504.2878 0.9766340 504.7699 0.8759580 505.2520 0.9273090 505.7341 1.018040 506.2162 1.166850 506.6984 1.295531 507.1805 1.439010 507.6626 1.566904 508.1447 1.450577 508.6268 1.005430 509.1089 0.6273640 509.5911 0.7000880 510.0732 1.166189 510.5553 1.355423 511.0374 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