#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:27:24 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1106 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000539.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_1000539 loop_ _publ_author_name 'Merlino S' 'Pasero M' 'Bellezza M' 'Pushcharovsky D Y' 'Gobetchia E R' 'Zubkova N V' 'Pekov I V' _publ_section_title ; The crystal structure of calcium catapleiite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1037 _journal_page_last 1045 _journal_paper_doi 10.2113/gscanmin.42.4.1037 _journal_volume 42 _journal_year 2004 _chemical_compound_source R060208 _chemical_formula_sum 'Ca H4 O11 Si3 Zr' _chemical_name_mineral Catapleiite _space_group_IT_number 52 _symmetry_space_group_name_Hall '-P 2n 2b' _symmetry_space_group_name_H-M 'P b n n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.378 _cell_length_b 12.779 _cell_length_c 10.096 _cell_volume 951.886 _cod_original_formula_sum 'Ca Zr Si3 O11 H4' _cod_database_code 9004867 _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 R060208.rod _rod_data_source.block 3500000 _rod_database.code 1000539 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 9004867 COD http://www.crystallography.net/cod/9004867.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 144.8600 0.0000000E+00 145.3421 0.1177980 145.8242 0.3089750 146.3063 1.208008 146.7884 2.438629 147.2706 3.789810 147.7527 5.029785 148.2348 6.038223 148.7169 6.957275 149.1990 8.071518 149.6811 9.315109 150.1633 10.78011 150.6454 12.62854 151.1275 14.75882 151.6096 16.84238 152.0917 18.79691 152.5738 20.53947 153.0560 21.97647 153.5381 22.99489 154.0202 24.06100 154.5023 25.69257 154.9844 27.92397 155.4665 29.93676 155.9487 31.12586 156.4308 32.12188 156.9129 33.43506 157.3950 35.20479 157.8771 37.12064 158.3592 38.72106 158.8414 39.91438 159.3235 40.93864 159.8056 41.72066 160.2877 42.43726 160.7698 43.36313 161.2519 44.64803 161.7341 46.04904 162.2162 46.86145 162.6983 46.88447 163.1804 46.48692 163.6625 45.65113 164.1446 44.49724 164.6268 43.07784 165.1089 41.49344 165.5910 39.98031 166.0731 39.04830 166.5552 38.65253 167.0373 38.50652 167.5195 38.31396 168.0016 37.97868 168.4837 37.63074 168.9658 36.97239 169.4479 35.98848 169.9300 34.90704 170.4122 33.51062 170.8943 32.17227 171.3764 31.14916 171.8585 30.37424 172.3406 29.44821 172.8227 27.81431 173.3049 25.54746 173.7870 23.62781 174.2691 22.34695 174.7512 21.26988 175.2333 20.00298 175.7154 18.52119 176.1976 17.09315 176.6797 15.95089 177.1618 14.99650 177.6439 14.03314 178.1260 12.99160 178.6081 11.92815 179.0903 10.89354 179.5724 9.890572 180.0545 8.927017 180.5366 8.037323 181.0187 7.196480 181.5008 6.330025 181.9830 5.272507 182.4651 4.177719 182.9472 3.465515 183.4293 3.387787 183.9114 3.296249 184.3935 2.956436 184.8757 2.414116 185.3578 1.739220 185.8399 0.9268650 186.3220 1.2878000E-02 186.8041 0.6222230 187.2862 0.6953660 187.7684 0.7677380 188.2505 1.092857 188.7326 1.549606 189.2147 1.873661 189.6968 1.825603 190.1789 1.385578 190.6611 1.195831 191.1432 1.560429 191.6253 1.894527 192.1074 1.972019 192.5895 1.838020 193.0716 1.650936 193.5538 1.534328 194.0359 1.495934 194.5180 1.476669 195.0001 1.539886 195.4822 1.575363 195.9643 1.531010 196.4465 1.399586 196.9286 1.169170 197.4107 0.7987400 197.8928 0.2620770 198.3749 7.5770997E-02 198.8570 7.6180004E-02 199.3392 2.0220000E-03 199.8213 7.8280000E-03 200.3034 6.6955999E-02 200.7855 0.2406770 201.2676 0.5658910 201.7497 1.045876 202.2319 1.403385 202.7140 1.882320 203.1961 2.259064 203.6782 2.536762 204.1603 2.700569 204.6424 2.944473 205.1246 3.545967 205.6067 4.411785 206.0888 5.101200 206.5709 5.369732 207.0530 5.475830 207.5351 5.795406 208.0173 6.401447 208.4994 7.037933 208.9815 7.500256 209.4636 7.841488 209.9457 8.156528 210.4278 8.485008 210.9100 8.812321 211.3921 9.076756 211.8742 9.210140 212.3563 9.430870 212.8384 9.943218 213.3205 10.61629 213.8027 11.21726 214.2848 11.58262 214.7669 11.78577 215.2490 12.13817 215.7311 12.91003 216.2132 13.38471 216.6953 13.01365 217.1775 12.20787 217.6596 11.70373 218.1417 12.07718 218.6238 13.11914 219.1059 13.56208 219.5880 12.90043 220.0702 12.21620 220.5523 11.77631 221.0344 11.54383 221.5165 11.45259 221.9986 11.49619 222.4807 11.64331 222.9629 11.58907 223.4450 10.94715 223.9271 10.51122 224.4092 10.58471 224.8913 10.96296 225.3734 11.30135 225.8556 11.37185 226.3377 11.19566 226.8198 11.00329 227.3019 10.69755 227.7840 10.48290 228.2661 10.47155 228.7483 10.57972 229.2304 10.64860 229.7125 10.56450 230.1946 10.35509 230.6767 10.33464 231.1588 10.75557 231.6410 11.07513 232.1231 11.08845 232.6052 10.90505 233.0873 10.74226 233.5694 10.73026 234.0515 10.84835 234.5337 10.97110 235.0158 11.14418 235.4979 11.27338 235.9800 11.24595 236.4621 11.15148 236.9442 11.22163 237.4264 11.63220 237.9085 12.25425 238.3906 12.48334 238.8727 11.97918 239.3548 11.54038 239.8369 11.49657 240.3191 11.72542 240.8012 11.93730 241.2833 12.00208 241.7654 11.95929 242.2475 11.93243 242.7296 11.95878 243.2118 11.92673 243.6939 11.70374 244.1760 11.34356 244.6581 11.10954 245.1402 11.23724 245.6223 11.47082 246.1045 11.27164 246.5866 10.52367 247.0687 9.702465 247.5508 9.073872 248.0329 8.615276 248.5150 8.118565 248.9972 7.428879 249.4793 6.710854 249.9614 6.202282 250.4435 5.924801 250.9256 5.764629 251.4077 5.682205 251.8899 5.661751 252.3720 5.667088 252.8541 5.722366 253.3362 5.744324 253.8183 5.634792 254.3004 5.401005 254.7826 5.182564 255.2647 5.092373 255.7468 5.115295 256.2289 5.092972 256.7110 4.903034 257.1931 4.742344 257.6753 4.820328 258.1574 5.103939 258.6395 5.349686 259.1216 5.318642 259.6037 5.084320 260.0858 5.080597 260.5680 5.519875 261.0501 5.954903 261.5322 6.077660 262.0143 5.962448 262.4964 5.843220 262.9785 5.905033 263.4607 6.108688 263.9428 6.208176 264.4249 6.166866 264.9070 6.051075 265.3891 5.826153 265.8712 5.564602 266.3534 5.419266 266.8355 5.537018 267.3176 5.835163 267.7997 5.948788 268.2818 5.753601 268.7639 5.554005 269.2461 5.360340 269.7282 5.252003 270.2103 5.384899 270.6924 5.911808 271.1745 6.658875 271.6566 7.024353 272.1388 6.776432 272.6209 6.513031 273.1030 6.347961 273.5851 6.277206 274.0672 6.300419 274.5493 6.417099 275.0315 6.606956 275.5136 6.837887 275.9957 7.174713 276.4778 7.440666 276.9599 7.564312 277.4420 7.629230 277.9242 7.673149 278.4063 7.713707 278.8884 7.836815 279.3705 8.237873 279.8526 9.101219 280.3347 9.852959 280.8169 10.45301 281.2990 10.92743 281.7811 11.21006 282.2632 11.31921 282.7453 11.45200 283.2274 11.93338 283.7096 12.96309 284.1917 13.84183 284.6738 14.45892 285.1559 15.01814 285.6380 15.54995 286.1201 16.10852 286.6023 16.84081 287.0844 17.98582 287.5665 19.73267 288.0486 21.12618 288.5307 21.73869 289.0128 22.41495 289.4950 23.57387 289.9771 25.15893 290.4592 26.83561 290.9413 28.31101 291.4234 29.57397 291.9055 30.84970 292.3877 32.26622 292.8698 33.59836 293.3519 34.76419 293.8340 35.77586 294.3161 36.67398 294.7982 37.48441 295.2804 38.22163 295.7625 38.94052 296.2446 39.77464 296.7267 40.41687 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350.2416 1.266453 350.7238 1.576191 351.2059 1.712761 351.6880 1.605160 352.1701 1.381519 352.6522 1.262501 353.1343 1.304218 353.6165 1.277451 354.0986 1.054878 354.5807 0.8384280 355.0628 0.7984310 355.5449 0.9153330 356.0270 0.9896050 356.5092 0.7908210 356.9913 0.3078040 357.4734 8.6815000E-02 357.9555 0.3661310 358.4376 0.5750920 358.9197 0.6419030 359.4019 0.6588670 359.8840 0.8194620 360.3661 1.290279 360.8482 1.943146 361.3303 2.362053 361.8124 2.396137 362.2946 2.527447 362.7767 3.044956 363.2588 3.682339 363.7409 4.168312 364.2230 4.418602 364.7051 4.538280 365.1873 4.601925 365.6694 4.585434 366.1515 4.748375 366.6336 5.341782 367.1157 5.982067 367.5978 6.361511 368.0800 6.483097 368.5621 6.593285 369.0442 6.897423 369.5263 7.349293 370.0084 7.740543 370.4905 8.088589 370.9727 8.306080 371.4548 8.263836 371.9369 8.057308 372.4190 7.895145 372.9011 7.852371 373.3832 7.899452 373.8654 8.021084 374.3475 8.228916 374.8296 8.412823 375.3117 8.555187 375.7938 8.617012 376.2759 8.536751 376.7581 8.274914 377.2402 7.957588 377.7223 7.582439 378.2044 7.201420 378.6865 7.071220 379.1686 7.341167 379.6508 7.756123 380.1329 8.024689 380.6150 8.156784 381.0971 8.183464 381.5792 7.950432 382.0613 7.684044 382.5435 7.842194 383.0256 8.505238 383.5077 8.969990 383.9898 8.517601 384.4719 7.306335 384.9540 6.598782 385.4362 6.900997 385.9183 7.292126 386.4004 7.149876 386.8825 6.613895 387.3646 6.182392 387.8467 6.100620 388.3289 6.250977 388.8110 6.347794 389.2931 6.392399 389.7752 6.397705 390.2573 6.345554 390.7394 6.264626 391.2216 6.180443 391.7037 6.100346 392.1858 6.040947 392.6679 6.036919 393.1500 6.118603 393.6321 6.071861 394.1143 5.749836 394.5964 5.443100 395.0785 5.288792 395.5606 5.287670 396.0427 5.420322 396.5248 5.691998 397.0070 6.060627 397.4891 6.306248 397.9712 6.375088 398.4533 6.377495 398.9354 6.185371 399.4175 5.995846 399.8997 6.054836 400.3818 6.424942 400.8639 6.924904 401.3460 7.265335 401.8281 7.329128 402.3102 7.565052 402.7924 8.141872 403.2745 8.697628 403.7566 9.032669 404.2387 9.179321 404.7208 9.281548 405.2029 9.431259 405.6851 9.660862 406.1672 10.11667 406.6493 11.01246 407.1314 11.80308 407.6135 12.15694 408.0956 12.41938 408.5778 13.01557 409.0599 14.10781 409.5420 15.44019 410.0241 16.62372 410.5062 17.59982 410.9883 18.66689 411.4705 19.83849 411.9526 21.16354 412.4347 22.69435 412.9168 24.39455 413.3989 26.15441 413.8810 27.75288 414.3632 29.35230 414.8453 31.64092 415.3274 34.93409 415.8095 38.09587 416.2916 40.24705 416.7737 41.98076 417.2559 44.01776 417.7380 46.44524 418.2201 49.40940 418.7022 53.27169 419.1843 57.94352 419.6664 62.54754 420.1486 66.66556 420.6307 70.80817 421.1128 75.54494 421.5949 80.88240 422.0770 86.57594 422.5591 92.35493 423.0413 98.51234 423.5234 105.7077 424.0055 113.9862 424.4876 122.3684 424.9697 130.0484 425.4518 137.1589 425.9340 144.6576 426.4161 153.1457 426.8982 161.3438 427.3803 168.9427 427.8624 175.8337 428.3445 181.7513 428.8267 186.6163 429.3088 190.3725 429.7909 192.9578 430.2730 194.3246 430.7551 194.3661 431.2372 193.1684 431.7194 190.5751 432.2015 186.1522 432.6836 180.1091 433.1657 173.1967 433.6478 166.0048 434.1299 158.5402 434.6121 150.6876 435.0942 141.7064 435.5763 133.2390 436.0584 125.6684 436.5405 118.6505 437.0226 111.7622 437.5048 104.8961 437.9869 98.19549 438.4690 91.80579 438.9511 85.59753 439.4332 80.07956 439.9153 75.67420 440.3975 71.58720 440.8796 67.46878 441.3617 63.37731 441.8438 59.57232 442.3259 56.26259 442.8080 53.31341 443.2902 50.49165 443.7723 47.85329 444.2544 45.28315 444.7365 42.55734 445.2186 39.93053 445.7007 37.69881 446.1829 35.93226 446.6650 34.44992 447.1471 33.27133 447.6292 32.30965 448.1113 30.99129 448.5934 29.03526 449.0756 27.11105 449.5577 25.88761 450.0398 25.16689 450.5219 24.38583 451.0040 23.27853 451.4861 22.13551 451.9683 21.32830 452.4504 20.79312 452.9325 20.06474 453.4146 18.85075 453.8967 17.42792 454.3788 16.42168 454.8610 15.91207 455.3431 15.45356 455.8252 14.95857 456.3073 14.45918 456.7894 14.04302 457.2715 13.69959 457.7537 13.21318 458.2358 12.32746 458.7179 11.04066 459.2000 10.28084 459.6821 10.51900 460.1642 10.64913 460.6464 10.30363 461.1285 9.684383 461.6106 9.039951 462.0927 8.472843 462.5748 8.032936 463.0569 7.850613 463.5391 8.127827 464.0212 8.111523 464.5033 7.573753 464.9854 6.975780 465.4675 6.494114 465.9496 6.131332 466.4318 5.845478 466.9139 5.633991 467.3960 5.448868 467.8781 5.076969 468.3602 4.330170 468.8423 3.889114 469.3245 4.345024 469.8066 4.937374 470.2887 5.036190 470.7708 4.555977 471.2529 3.930916 471.7350 3.420628 472.2172 3.028461 472.6993 2.799915 473.1814 2.779430 473.6635 2.805065 474.1456 2.825153 474.6277 2.801163 475.1099 2.629082 475.5920 2.222496 476.0741 1.754993 476.5562 1.220657 477.0383 0.7122460 477.5204 0.5564690 478.0026 0.9167210 478.4847 1.452625 478.9668 1.678867 479.4489 1.522392 479.9310 1.402744 480.4131 1.422001 480.8953 1.416695 481.3774 1.262852 481.8595 0.9842910 482.3416 0.6614230 482.8237 0.3292660 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