#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:33:51 +0300 (Thu, 24 May 2018) $ #$Revision: 895 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000373.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_1000373 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 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 R060218.rod _rod_data_source.block 3500000 _rod_database.code 1000373 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 91.82715 0.0000000E+00 92.30927 1.924155 92.79138 4.2383999E-02 93.27350 0.3300730 93.75562 1.035714 94.23773 1.168339 94.71985 1.229756 95.20197 1.071428 95.68408 0.6590040 96.16620 0.1858880 96.64832 7.8488998E-02 97.13043 0.4809370 97.61255 1.219504 98.09467 1.827207 98.57678 1.772624 99.05890 2.192259 99.54102 4.786137 100.0231 8.528003 100.5052 12.37269 100.9874 15.79563 101.4695 18.90791 101.9516 22.37123 102.4337 26.35626 102.9158 30.68051 103.3979 35.64494 103.8801 40.83555 104.3622 45.56032 104.8443 49.34042 105.3264 52.15015 105.8085 54.17734 106.2906 55.32542 106.7728 55.86435 107.2549 55.80169 107.7370 55.10599 108.2191 53.84353 108.7012 52.01788 109.1833 49.49949 109.6655 47.69045 110.1476 47.42318 110.6297 47.42482 111.1118 46.47962 111.5939 44.29449 112.0760 42.53553 112.5582 41.98978 113.0403 43.00979 113.5224 44.99877 114.0045 47.54997 114.4866 50.34844 114.9688 51.99910 115.4509 51.19267 115.9330 49.93573 116.4151 49.15110 116.8972 49.33939 117.3793 50.12337 117.8615 50.23282 118.3436 49.55831 118.8257 48.90449 119.3078 48.78918 119.7899 48.75502 120.2720 47.81753 120.7542 45.78136 121.2363 42.77693 121.7184 39.95338 122.2005 37.96934 122.6826 36.37779 123.1647 35.60809 123.6468 35.13783 124.1290 34.20280 124.6111 32.33177 125.0932 29.64895 125.5753 27.22598 126.0574 25.55407 126.5395 23.60332 127.0217 20.48857 127.5038 16.49128 127.9859 13.06667 128.4680 11.46906 128.9501 11.45002 129.4323 10.97009 129.9144 9.922436 130.3965 8.408141 130.8786 6.265682 131.3607 3.284832 131.8428 0.6417490 132.3250 0.3670060 132.8071 0.4102180 133.2892 0.2997090 133.7713 0.2375370 134.2534 0.3418920 134.7355 0.1912270 135.2177 2.0400999E-02 135.6998 0.4045840 136.1819 0.3827480 136.6640 6.4696997E-02 137.1461 0.1804050 137.6282 2.8953999E-02 138.1104 0.4974850 138.5925 1.4890000E-02 139.0746 0.5514670 139.5567 0.2481300 140.0388 0.4299830 140.5209 0.3549240 141.0031 0.5285120 141.4852 0.5248180 141.9673 0.1488580 142.4494 0.6443990 142.9315 0.1659780 143.4136 0.4416070 143.8958 0.2471900 144.3779 0.5278220 144.8600 0.6737360 145.3421 0.3755040 145.8242 6.6004999E-02 146.3063 0.6687810 146.7885 0.6318870 147.2706 0.6086730 147.7527 0.3221330 148.2348 2.1823000E-02 148.7169 0.3550720 149.1990 0.4172210 149.6812 0.6980590 150.1633 0.2337040 150.6454 0.1877110 151.1275 1.314007 151.6096 2.374150 152.0917 2.297538 152.5739 2.029012 153.0560 3.061478 153.5381 5.739779 154.0202 8.589101 154.5023 10.32291 154.9844 10.87964 155.4665 11.48128 155.9487 13.11813 156.4308 14.66650 156.9129 14.96311 157.3950 13.54718 157.8771 11.67230 158.3592 11.33294 158.8414 13.21460 159.3235 14.94027 159.8056 15.99804 160.2877 16.63125 160.7698 16.91627 161.2519 16.84476 161.7341 16.67456 162.2162 17.18258 162.6983 19.10530 163.1804 20.76734 163.6625 21.83272 164.1446 22.54774 164.6268 23.17286 165.1089 23.85933 165.5910 24.61193 166.0731 25.51972 166.5552 26.70571 167.0373 27.91487 167.5195 28.89209 168.0016 29.86027 168.4837 31.29527 168.9658 33.54380 169.4479 36.56964 169.9300 39.33314 170.4122 42.24429 170.8943 44.58097 171.3764 45.74393 171.8585 45.92099 172.3406 45.92822 172.8227 46.16819 173.3049 46.77314 173.7870 48.11403 174.2691 51.18288 174.7512 54.32032 175.2333 55.95172 175.7154 55.98941 176.1976 55.89625 176.6797 56.62379 177.1618 58.05767 177.6439 59.89419 178.1260 62.42929 178.6081 65.20575 179.0903 67.62790 179.5724 69.66820 180.0545 71.38129 180.5366 72.88468 181.0187 74.10751 181.5008 74.78690 181.9830 74.40072 182.4651 73.41837 182.9472 73.39471 183.4293 74.83996 183.9114 76.53915 184.3935 77.97205 184.8757 79.21562 185.3578 80.52551 185.8399 82.31590 186.3220 84.45329 186.8041 85.09870 187.2862 83.07746 187.7684 80.61912 188.2505 77.82656 188.7326 75.06474 189.2147 73.01352 189.6968 72.47138 190.1789 73.57178 190.6611 72.87150 191.1432 68.54150 191.6253 64.12659 192.1074 60.81809 192.5895 58.44435 193.0716 56.13735 193.5538 53.12908 194.0359 49.35379 194.5180 45.53849 195.0001 41.37438 195.4822 37.41873 195.9643 34.31624 196.4465 31.83394 196.9286 28.77353 197.4107 23.85291 197.8928 16.66300 198.3749 11.59024 198.8570 10.19968 199.3392 9.465198 199.8213 7.225011 200.3034 3.383175 200.7855 0.4770240 201.2676 0.6987750 201.7497 0.4839810 202.2319 0.3322300 202.7140 0.6691100 203.1961 0.6651550 203.6782 0.9399580 204.1603 1.031863 204.6424 2.658841 205.1246 3.216664 205.6067 1.389246 206.0888 0.3458120 206.5709 0.9204640 207.0530 2.593120 207.5351 4.821459 208.0173 7.788040 208.4994 10.94567 208.9815 13.67624 209.4636 16.14355 209.9457 18.73209 210.4278 21.70885 210.9100 25.00148 211.3921 28.48850 211.8742 32.18765 212.3563 36.16252 212.8384 40.74121 213.3205 45.59005 213.8027 50.21125 214.2848 54.46159 214.7669 58.29219 215.2490 61.22473 215.7311 62.29049 216.2132 63.82147 216.6954 66.82719 217.1775 70.89503 217.6596 75.33777 218.1417 79.75614 218.6238 84.19640 219.1059 88.91919 219.5881 94.78801 220.0702 99.59447 220.5523 102.2263 221.0344 103.5315 221.5165 104.5484 221.9986 106.2690 222.4808 108.6028 222.9629 110.4550 223.4450 111.1969 223.9271 112.0646 224.4092 113.2136 224.8913 114.6858 225.3735 116.6127 225.8556 119.2035 226.3377 122.2957 226.8198 124.2739 227.3019 123.7840 227.7840 123.5334 228.2662 123.9749 228.7483 125.0613 229.2304 126.7026 229.7125 128.9224 230.1946 131.6148 230.6767 133.5222 231.1589 134.1405 231.6410 134.5965 232.1231 134.9210 232.6052 135.2934 233.0873 136.1268 233.5694 137.7683 234.0516 139.9968 234.5337 141.1260 235.0158 140.7113 235.4979 139.9655 235.9800 138.9562 236.4621 137.8771 236.9443 137.1873 237.4264 137.2393 237.9085 137.7725 238.3906 137.5655 238.8727 136.4969 239.3548 135.0165 239.8370 132.9731 240.3191 130.6035 240.8012 128.6318 241.2833 127.6429 241.7654 127.0038 242.2475 124.7765 242.7297 119.8666 243.2118 115.4060 243.6939 113.2383 244.1760 112.6802 244.6581 111.7524 245.1402 109.7496 245.6224 106.7441 246.1045 102.8874 246.5866 97.91171 247.0687 92.95462 247.5508 88.55542 248.0329 84.64168 248.5151 80.98111 248.9972 77.69607 249.4793 74.35683 249.9614 70.24248 250.4435 65.19375 250.9256 60.38338 251.4078 56.84224 251.8899 54.20561 252.3720 50.67749 252.8541 45.29411 253.3362 39.51486 253.8183 34.93996 254.3005 31.54602 254.7826 28.47848 255.2647 25.21804 255.7468 21.84155 256.2289 18.74442 256.7110 16.04420 257.1931 13.60698 257.6753 11.45779 258.1574 9.525975 258.6395 7.296180 259.1216 4.126108 259.6037 0.3026900 260.0858 0.6059490 260.5680 6.1770000E-02 261.0501 1.950620 261.5322 0.7065360 262.0143 2.2771999E-02 262.4964 1.096163 262.9785 1.663841 263.4607 0.5455890 263.9428 0.3701900 264.4249 0.3139000 264.9070 0.1917170 265.3891 0.9764980 265.8712 2.176822 266.3534 2.287741 266.8355 1.813929 267.3176 0.2014740 267.7997 0.5408090 268.2818 0.8701460 268.7639 0.5186530 269.2461 0.8478300 269.7282 0.1564160 270.2103 0.6122380 270.6924 0.2065980 271.1745 0.5860290 271.6566 0.7384620 272.1388 1.111572 272.6209 2.480986 273.1030 0.9426520 273.5851 0.4727620 274.0672 0.8705120 274.5493 0.6919950 275.0315 0.3168540 275.5136 0.6819100 275.9957 2.017895 276.4778 3.032832 276.9599 1.200976 277.4420 0.9145260 277.9242 0.3107710 278.4063 3.470292 278.8884 0.4847460 279.3705 1.995864 279.8526 3.513073 280.3347 4.772396 280.8169 5.396807 281.2990 6.125813 281.7811 7.640877 282.2632 10.05386 282.7453 12.77866 283.2274 14.90495 283.7096 16.05800 284.1917 17.55197 284.6738 19.77790 285.1559 22.03043 285.6380 23.75214 286.1201 24.95839 286.6023 26.19287 287.0844 28.06766 287.5665 30.61461 288.0486 33.64272 288.5307 37.44620 289.0128 41.39589 289.4950 45.53335 289.9771 49.63696 290.4592 53.09324 290.9413 55.13938 291.4234 55.55091 291.9055 57.45894 292.3877 62.57370 292.8698 67.46409 293.3519 70.69440 293.8340 72.81815 294.3161 75.18649 294.7982 78.76501 295.2804 83.47906 295.7625 88.12189 296.2446 92.61388 296.7267 97.13956 297.2088 101.8445 297.6909 106.5772 298.1731 111.0928 298.6552 115.2418 299.1373 119.0494 299.6194 122.5677 300.1015 125.1388 300.5836 128.2048 301.0658 131.7928 301.5479 135.9281 302.0300 140.9107 302.5121 146.8062 302.9942 152.9627 303.4763 158.1006 303.9585 161.5101 304.4406 164.7945 304.9227 167.2442 305.4048 170.0177 305.8869 174.4805 306.3690 180.7489 306.8512 187.3929 307.3333 192.3672 307.8154 194.8354 308.2975 197.7567 308.7796 201.4315 309.2617 205.2592 309.7439 209.0644 310.2260 212.7220 310.7081 215.9787 311.1902 218.5439 311.6723 220.3773 312.1544 221.9149 312.6366 221.9398 313.1187 222.8932 313.6008 226.6038 314.0829 232.1255 314.5650 237.0314 315.0471 239.4308 315.5293 239.5872 316.0114 241.0253 316.4935 245.7390 316.9756 249.5209 317.4577 251.2569 317.9398 251.3612 318.4220 250.6554 318.9041 249.5038 319.3862 248.2666 319.8683 247.5821 320.3504 249.0382 320.8326 248.9176 321.3147 245.8988 321.7968 241.9430 322.2789 238.9879 322.7610 237.6823 323.2431 237.1694 323.7253 236.0909 324.2074 234.4555 324.6895 232.2729 325.1716 229.3617 325.6537 226.1214 326.1358 223.0849 326.6180 220.2413 327.1001 216.8582 327.5822 212.0372 328.0643 205.1440 328.5464 199.9704 329.0285 198.0134 329.5107 196.0517 329.9928 192.7813 330.4749 188.3195 330.9570 183.4722 331.4391 178.7392 331.9212 174.0890 332.4034 169.2341 332.8855 164.0252 333.3676 158.7178 333.8497 153.2316 334.3318 147.7417 334.8139 142.5407 335.2961 137.7007 335.7782 133.1747 336.2603 128.8249 336.7424 125.3686 337.2245 121.2845 337.7066 115.6330 338.1888 109.7881 338.6709 105.2155 339.1530 102.1979 339.6351 99.65246 340.1172 95.85962 340.5993 90.14319 341.0815 84.91343 341.5636 80.13058 342.0457 75.81696 342.5278 72.40568 343.0099 69.61713 343.4920 66.45081 343.9742 61.73443 344.4563 55.30645 344.9384 50.33036 345.4205 48.17548 345.9026 46.23829 346.3847 43.89068 346.8669 41.27493 347.3490 38.79639 347.8311 36.76322 348.3132 34.96218 348.7953 32.49693 349.2774 28.30424 349.7596 25.10513 350.2417 24.04615 350.7238 23.77185 351.2059 22.99459 351.6880 21.26503 352.1701 18.97837 352.6523 16.76682 353.1344 14.66267 353.6165 12.53332 354.0986 9.887335 354.5807 7.571805 355.0628 6.314529 355.5450 6.138524 356.0271 6.123316 356.5092 5.451588 356.9913 4.090535 357.4734 2.933598 357.9555 1.869102 358.4377 1.177563 358.9198 1.440413 359.4019 2.204129 359.8840 2.543549 360.3661 1.676317 360.8482 0.3341920 361.3304 0.5148970 361.8125 3.046270 362.2946 5.258458 362.7767 6.217781 363.2588 6.785674 363.7409 7.773142 364.2231 9.366304 364.7052 10.82393 365.1873 10.72010 365.6694 8.731116 366.1515 8.770856 366.6336 13.97786 367.1158 19.57974 367.5979 21.96024 368.0800 21.06665 368.5621 19.34392 369.0442 18.28925 369.5263 17.82156 370.0085 17.74821 370.4906 18.08897 370.9727 18.77558 371.4548 20.01437 371.9369 21.55138 372.4190 22.85024 372.9012 23.41188 373.3833 23.77701 373.8654 24.84624 374.3475 26.78370 374.8296 28.03744 375.3117 27.27789 375.7939 25.64182 376.2760 24.93846 376.7581 25.63489 377.2402 26.64744 377.7223 27.14794 378.2044 27.27419 378.6866 27.67460 379.1687 28.85630 379.6508 29.65047 380.1329 27.85933 380.6150 23.52003 381.0971 20.64718 381.5793 21.68456 382.0614 24.45942 382.5435 26.03584 383.0256 26.07483 383.5077 25.25331 383.9898 23.57520 384.4720 21.35851 384.9541 20.40686 385.4362 22.10910 385.9183 23.91076 386.4004 24.06234 386.8825 22.96444 387.3647 21.99607 387.8468 21.86677 388.3289 22.20450 388.8110 22.17898 389.2931 21.56411 389.7752 21.22181 390.2574 21.86464 390.7395 22.66366 391.2216 22.51574 391.7037 21.18070 392.1858 19.34523 392.6679 17.69118 393.1501 16.16998 393.6322 15.20723 394.1143 15.00391 394.5964 15.06727 395.0785 15.09093 395.5606 15.14349 396.0428 15.69777 396.5249 17.25773 397.0070 19.42138 397.4891 19.82373 397.9712 16.29166 398.4533 13.40804 398.9355 12.15379 399.4176 11.77932 399.8997 11.52965 400.3818 11.14627 400.8639 10.75661 401.3460 10.61063 401.8282 11.03343 402.3103 10.97950 402.7924 9.950697 403.2745 8.916058 403.7566 8.446770 404.2387 8.386115 404.7209 8.251311 405.2030 7.711723 405.6851 6.861672 406.1672 6.345593 406.6493 6.476705 407.1314 6.302369 407.6136 5.585506 408.0957 4.568689 408.5778 3.369939 409.0599 2.028565 409.5420 0.9019540 410.0241 0.6681120 410.5063 1.561601 410.9884 2.119377 411.4705 2.275988 411.9526 1.881518 412.4347 0.4271520 412.9168 1.808863 413.3990 0.8993620 413.8811 0.1976770 414.3632 0.5171520 414.8453 1.069639 415.3274 2.039462 415.8095 1.312508 416.2917 1.607223 416.7738 1.267694 417.2559 0.4204730 417.7380 0.6686710 418.2201 1.497126 418.7022 0.3821650 419.1844 1.563193 419.6665 1.279490 420.1486 1.477513 420.6307 0.8169800 421.1128 0.6119240 421.5949 1.166679 422.0771 1.172427 422.5592 1.347199 423.0413 0.8093390 423.5234 0.1343180 424.0055 0.7969670 424.4876 1.111834 424.9698 1.054428 425.4519 0.8288060 425.9340 0.6627630 426.4161 0.9808120 426.8982 0.4958420 427.3803 0.5505190 427.8625 0.8840860 428.3446 0.8546840 428.8267 0.6075700 429.3088 9.8922998E-02 429.7909 1.035172 430.2730 0.4151020 430.7552 0.5733190 431.2373 0.3405790 431.7194 0.3380260 432.2015 0.1356480 432.6836 0.6665220 433.1657 0.2868350 433.6479 0.1519850 434.1300 0.3007840 434.6121 1.002692 435.0942 0.1590890 435.5763 8.9690000E-02 436.0584 1.176534 436.5406 0.2896320 437.0227 0.9871860 437.5048 1.275874 437.9869 0.9801650 438.4690 0.7163800 438.9511 0.5638900 439.4333 0.1824170 439.9154 0.6279430 440.3975 0.7233310 440.8796 0.7873240 441.3617 0.6818420 441.8438 3.3189999E-03 442.3260 0.1372580 442.8081 0.7876210 443.2902 0.9386880 443.7723 0.4419500 444.2544 0.2684370 444.7365 1.305498 445.2187 2.062245 445.7008 1.810391 446.1829 0.3536880 446.6650 0.7291570 447.1471 0.2692020 447.6292 0.6951810 448.1114 0.7950930 448.5935 0.4326370 449.0756 1.146776 449.5577 1.391111 450.0398 1.349843 450.5219 1.443881 451.0041 2.067657 451.4862 1.981874 451.9683 1.941703 452.4504 2.340916 452.9325 2.431506 453.4146 1.910312 453.8968 1.073921 454.3789 0.9446730 454.8610 0.8244670 455.3431 1.046904 455.8252 1.543707 456.3073 3.198004 456.7895 3.061007 457.2716 1.046849 457.7537 1.878459 458.2358 2.553093 458.7179 1.751232 459.2000 1.342253 459.6822 1.789448 460.1643 2.026299 460.6464 1.664378 461.1285 1.110651 461.6106 1.231247 462.0927 1.633024 462.5748 2.281582 463.0569 2.439430 463.5391 1.481289 464.0212 1.746203 464.5033 4.645812 464.9854 7.364725 465.4675 8.524951 465.9496 8.391157 466.4318 7.868077 466.9139 7.419816 467.3960 7.141558 467.8781 7.352697 468.3602 8.159622 468.8423 9.196990 469.3245 10.77143 469.8066 12.29205 470.2887 13.27970 470.7708 13.56963 471.2529 13.50910 471.7350 13.38737 472.2172 13.08624 472.6993 11.71007 473.1814 8.505182 473.6635 6.184771 474.1456 7.422427 474.6277 10.84037 475.1099 13.39352 475.5920 14.46945 476.0741 14.51265 476.5562 13.24722 477.0383 11.45043 477.5204 11.73894 478.0026 15.15368 478.4847 19.05128 478.9668 19.67464 479.4489 16.37674 479.9310 13.81573 480.4131 12.17375 480.8953 11.11397 481.3774 10.59390 481.8595 10.55961 482.3416 10.99316 482.8237 11.99870 483.3058 13.19060 483.7880 13.11929 484.2701 9.876571 484.7522 8.063158 485.2343 8.609617 485.7164 10.00951 486.1985 11.35880 486.6807 12.40781 487.1628 13.14725 487.6449 13.56370 488.1270 13.68763 488.6091 13.23025 489.0912 11.76628 489.5734 10.55970 490.0555 10.54565 490.5376 10.74696 491.0197 9.763970 491.5018 7.074108 491.9839 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