#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:53:41 +0300 (Thu, 07 Jun 2018) $ #$Revision: 996 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000453.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_1000453 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 R060198 _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 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 R060198.rod _rod_data_source.block 3500000 _rod_database.code 1000453 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 138.8434 0.0000000E+00 139.3255 1.014404 139.8077 1.952393 140.2898 0.2456050 140.7719 4.815186 141.2540 12.34082 141.7361 22.10950 142.2182 32.52649 142.7004 41.97925 143.1825 49.20508 143.6646 56.87756 144.1467 64.96375 144.6288 73.53845 145.1109 82.28589 145.5931 90.12634 146.0752 98.87366 146.5573 111.3563 147.0394 130.6165 147.5215 148.8341 148.0036 162.5641 148.4858 169.5111 148.9679 182.0552 149.4500 202.3766 149.9321 227.5862 150.4142 252.8844 150.8963 278.6451 151.3785 304.5747 151.8606 330.0734 152.3427 355.0406 152.8248 380.8993 153.3069 407.8331 153.7890 435.7520 154.2712 459.2609 154.7533 474.8485 155.2354 486.8715 155.7175 493.6084 156.1996 492.4575 156.6817 490.5649 157.1639 488.9048 157.6460 487.1643 158.1281 484.6879 158.6102 480.6384 159.0923 476.3229 159.5744 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266.6043 8.739746 267.0864 10.63916 267.5685 10.91125 268.0507 8.462524 268.5328 4.241577 269.0149 1.832275 269.4970 1.617188 269.9791 2.244995 270.4612 2.993896 270.9434 3.866333 271.4255 4.796143 271.9076 5.654663 272.3897 6.646240 272.8718 8.641113 273.3539 12.13867 273.8361 14.94971 274.3182 15.33289 274.8003 12.73730 275.2824 12.11902 275.7645 14.17346 276.2466 17.65759 276.7288 19.98669 277.2109 20.83643 277.6930 22.06616 278.1751 24.69153 278.6572 28.80359 279.1393 32.87976 279.6215 37.00757 280.1036 40.85413 280.5857 43.64526 281.0678 45.25928 281.5499 47.23083 282.0320 50.29626 282.5142 54.40088 282.9963 58.42517 283.4784 62.32141 283.9605 66.37646 284.4426 70.83044 284.9247 75.62976 285.4069 81.14075 285.8890 88.22363 286.3711 96.06238 286.8532 100.3198 287.3353 100.4185 287.8174 100.4132 288.2996 104.8102 288.7817 113.2809 289.2638 121.9751 289.7459 130.3295 290.2280 137.9666 290.7101 143.4802 291.1923 146.7612 291.6744 150.0695 292.1565 156.1093 292.6386 164.1912 293.1207 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346.6357 0.6678470 347.1178 2.272339 347.5999 3.474731 348.0820 3.956543 348.5641 4.359863 349.0462 5.664551 349.5284 7.814941 350.0105 10.46436 350.4926 13.87085 350.9747 17.57739 351.4568 20.48120 351.9389 22.47217 352.4211 24.18750 352.9032 25.77112 353.3853 27.53186 353.8674 30.21838 354.3495 34.60767 354.8316 39.78589 355.3138 44.64404 355.7959 49.24548 356.2780 54.15503 356.7601 60.72791 357.2422 67.59277 357.7243 72.88586 358.2065 75.04956 358.6886 77.04883 359.1707 81.30469 359.6528 87.12390 360.1349 92.42065 360.6170 96.07935 361.0992 98.88916 361.5813 101.2891 362.0634 103.1589 362.5455 105.1276 363.0276 108.6405 363.5097 112.1473 363.9919 113.3466 364.4740 109.6736 364.9561 105.2529 365.4382 101.2380 365.9203 97.63940 366.4024 95.24744 366.8846 95.94324 367.3667 96.97156 367.8488 96.10632 368.3309 92.92273 368.8130 88.04248 369.2951 79.99963 369.7773 69.56079 370.2594 62.11621 370.7415 59.96741 371.2236 58.65491 371.7057 56.06311 372.1878 50.70850 372.6700 46.93188 373.1521 45.03992 373.6342 44.61426 374.1163 45.29456 374.5984 48.67395 375.0805 49.92395 375.5627 46.54016 376.0448 37.84595 376.5269 32.78296 377.0090 32.16541 377.4911 33.65112 377.9732 35.10803 378.4554 36.65491 378.9375 37.16907 379.4196 35.99475 379.9017 33.78003 380.3838 33.37878 380.8659 35.12354 381.3481 36.14258 381.8302 33.03430 382.3123 26.66101 382.7944 23.81799 383.2765 26.02441 383.7586 29.91748 384.2408 30.19421 384.7229 27.36182 385.2050 24.53455 385.6871 23.12512 386.1692 22.85986 386.6513 23.54211 387.1335 25.20911 387.6156 26.69250 388.0977 26.24426 388.5798 24.90613 389.0619 24.70959 389.5440 27.64941 390.0262 30.65784 390.5083 30.68677 390.9904 28.19897 391.4725 25.42273 391.9546 22.63391 392.4367 20.68616 392.9189 20.62866 393.4010 23.51648 393.8831 25.96399 394.3652 26.07532 394.8473 24.76477 395.3294 23.45398 395.8116 22.10840 396.2937 21.32568 396.7758 21.44287 397.2579 22.50989 397.7400 23.77759 398.2221 25.98389 398.7043 27.71826 399.1864 27.87354 399.6685 23.80762 400.1506 21.19861 400.6327 21.01965 401.1148 22.94666 401.5970 25.30139 402.0791 28.22791 402.5612 31.52698 403.0433 34.97571 403.5254 38.53784 404.0075 42.17773 404.4897 45.70776 404.9718 49.59033 405.4539 54.54089 405.9360 60.77356 406.4181 67.43152 406.9002 74.07483 407.3824 80.83838 407.8645 89.75342 408.3466 101.0663 408.8287 113.5309 409.3108 126.0151 409.7929 138.5061 410.2751 151.8958 410.7572 166.1080 411.2393 181.8049 411.7214 200.2797 412.2035 221.4209 412.6856 243.6970 413.1678 266.6367 413.6499 290.0372 414.1320 313.7762 414.6141 338.2158 415.0962 362.4078 415.5783 384.3448 416.0605 405.6235 416.5426 429.4711 417.0247 458.7910 417.5068 489.6676 417.9889 518.6219 418.4710 546.0149 418.9532 574.3005 419.4353 604.4846 419.9174 636.0985 420.3995 667.9755 420.8816 699.4722 421.3637 733.1711 421.8459 771.3716 422.3280 811.9153 422.8101 852.0211 423.2922 889.5535 423.7743 927.6400 424.2564 967.9543 424.7386 1010.747 425.2207 1050.756 425.7028 1086.936 426.1849 1120.236 426.6670 1151.395 427.1491 1181.805 427.6313 1207.692 428.1134 1229.417 428.5955 1246.327 429.0776 1256.595 429.5597 1260.518 430.0418 1257.470 430.5240 1247.112 431.0061 1229.476 431.4882 1205.235 431.9703 1174.279 432.4524 1137.135 432.9345 1092.932 433.4167 1041.705 433.8988 989.2456 434.3809 937.2545 434.8630 885.7896 435.3451 834.9558 435.8272 784.7277 436.3094 736.6459 436.7915 692.3259 437.2736 650.8110 437.7557 610.2002 438.2378 569.9910 438.7199 531.3087 439.2020 494.6855 439.6841 460.5780 440.1663 429.8885 440.6484 404.2555 441.1305 380.8973 441.6126 357.7745 442.0947 335.1724 442.5768 314.4500 443.0590 297.7153 443.5411 282.2970 444.0232 265.8822 444.5053 246.8895 444.9874 229.3260 445.4695 215.0509 445.9517 203.0779 446.4338 191.6683 446.9159 179.6989 447.3980 169.0239 447.8801 160.7860 448.3622 155.1344 448.8444 148.7281 449.3265 140.7622 449.8086 132.7385 450.2907 125.7205 450.7728 120.3555 451.2549 114.4243 451.7371 107.5947 452.2192 100.3542 452.7013 93.83362 453.1834 88.24255 453.6655 82.80151 454.1476 77.09265 454.6298 71.22876 455.1119 66.19885 455.5940 62.04504 456.0761 58.67786 456.5582 56.30920 457.0403 54.77844 457.5225 53.29517 458.0046 51.72205 458.4867 50.10779 458.9688 48.51672 459.4509 46.94727 459.9330 45.48694 460.4152 44.46863 460.8973 43.41736 461.3794 41.67993 461.8615 39.19678 462.3436 36.63049 462.8257 34.16614 463.3079 31.93762 463.7900 30.13574 464.2721 29.74072 464.7542 28.63538 465.2363 24.97351 465.7184 19.83948 466.2006 16.30664 466.6827 16.20154 467.1648 16.91602 467.6469 17.83386 468.1290 19.41345 468.6111 19.13330 469.0933 14.95801 469.5754 10.26233 470.0575 8.247192 470.5396 11.26062 471.0217 12.00476 471.5038 8.285522 471.9860 2.048706 472.4681 0.4556880 472.9502 4.880371 473.4323 9.332642 473.9144 10.58862 474.3965 8.783325 474.8787 8.098755 475.3608 8.786865 475.8429 9.373901 476.3250 7.750488 476.8071 4.396851 477.2892 1.784790 477.7714 0.7464600 478.2535 0.4826660 478.7356 0.3709720 479.2177 1.545532 479.6998 1.879883 480.1819 0.6340330 480.6641 3.599487 481.1462 4.336670 481.6283 2.557495 482.1104 0.2316890 482.5925 1.896606 483.0746 3.798462 483.5568 5.454590 484.0389 7.723877 484.5210 8.759644 485.0031 6.796997 485.4852 3.025024 485.9673 1.080933 486.4495 3.279541 486.9316 5.777100 487.4137 7.351440 487.8958 7.874634 488.3779 8.197754 488.8600 8.272827 489.3422 8.245850 489.8243 8.190552 490.3064 8.023193 490.7885 8.199585 491.2706 8.813477 491.7527 9.791260 492.2349 11.42334 492.7170 13.87244 493.1991 14.95374 493.6812 12.54346 494.1633 7.730591 494.6454 5.190308 495.1276 5.026978 495.6097 5.319702 496.0918 3.846313 496.5739 1.571411 497.0560 0.9112550 497.5381 3.289551 498.0203 5.413818 498.5024 3.746338 498.9845 0.4116210 499.4666 4.228149 499.9487 5.574463 500.4308 6.842773 500.9130 9.668579 501.3951 14.09729 501.8772 18.14490 502.3593 20.96765 502.8414 23.31702 503.3235 25.67053 503.8057 27.01001 504.2878 29.94861 504.7699 35.73926 505.2520 42.70386 505.7341 47.88794 506.2162 50.04602 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