#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:53:53 +0300 (Thu, 07 Jun 2018) $ #$Revision: 999 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000456.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_1000456 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 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 R060208.rod _rod_data_source.block 3500000 _rod_database.code 1000456 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 145.1109 0.0000000E+00 145.5931 4.6390002E-03 146.0752 0.1776580 146.5573 0.5528560 147.0394 1.733887 147.5215 3.532898 148.0036 5.880554 148.4858 8.755020 148.9679 12.06975 149.4500 15.90970 149.9321 20.08804 150.4142 24.28069 150.8963 27.87752 151.3785 32.12093 151.8606 37.45337 152.3427 44.64645 152.8248 51.20584 153.3069 56.62801 153.7890 61.42133 154.2712 65.79053 154.7533 69.41153 155.2354 72.69615 155.7175 75.38007 156.1996 77.17905 156.6817 78.93456 157.1639 80.95010 157.6460 82.98532 158.1281 84.51361 158.6102 85.18491 159.0923 85.45009 159.5744 85.50589 160.0566 85.33601 160.5387 85.05051 161.0208 85.00719 161.5029 84.95280 161.9850 84.12085 162.4671 81.72888 162.9493 78.90372 163.4314 76.37199 163.9135 74.54651 164.3956 72.82300 164.8777 70.87416 165.3598 68.70404 165.8420 66.57246 166.3241 64.73752 166.8062 63.03362 167.2883 61.18211 167.7704 58.54095 168.2525 56.25289 168.7346 55.00623 169.2168 54.48402 169.6989 54.03162 170.1810 52.81709 170.6631 51.04408 171.1452 49.15220 171.6273 47.37663 172.1095 45.59637 172.5916 43.66876 173.0737 41.60890 173.5558 39.54460 174.0379 37.43907 174.5201 35.35565 175.0022 33.31415 175.4843 31.19806 175.9664 29.08863 176.4485 27.20585 176.9306 25.55095 177.4128 23.96849 177.8949 22.33408 178.3770 20.67485 178.8591 19.01496 179.3412 17.25430 179.8233 15.52618 180.3055 14.10737 180.7876 13.00301 181.2697 11.93733 181.7518 10.55554 182.2339 8.971504 182.7160 7.477135 183.1982 6.149582 183.6803 5.007027 184.1624 4.190178 184.6445 3.751686 185.1266 3.403061 185.6087 2.838760 186.0909 2.100105 186.5730 1.397842 187.0551 0.7778700 187.5372 0.2468640 188.0193 0.2102050 188.5014 0.5926510 188.9836 0.9169010 189.4657 1.225616 189.9478 1.519188 190.4299 1.802826 190.9120 2.122513 191.3941 2.448387 191.8763 2.518196 192.3584 2.248772 192.8405 1.913834 193.3226 1.964851 193.8047 2.404472 194.2868 2.782097 194.7690 2.853981 195.2511 2.635834 195.7332 2.403374 196.2153 2.155098 196.6974 1.903198 197.1795 1.706688 197.6617 1.574387 198.1438 1.428490 198.6259 1.244774 199.1080 1.015968 199.5901 0.7674030 200.0722 0.4972310 200.5544 0.2313390 201.0365 6.4827003E-02 201.5186 3.0387999E-02 202.0007 0.1438900 202.4828 0.7190630 202.9649 2.045441 203.4471 2.893723 203.9292 3.117966 204.4113 3.025993 204.8934 3.209045 205.3755 3.699432 205.8576 4.316513 206.3398 5.039543 206.8219 5.914116 207.3040 6.578255 207.7861 6.963837 208.2682 7.192375 208.7503 7.498123 209.2325 7.875328 209.7146 8.353935 210.1967 9.015930 210.6788 9.955154 211.1609 10.62144 211.6430 10.94830 212.1252 11.04082 212.6073 11.11746 213.0894 11.15838 213.5715 11.24624 214.0536 11.44592 214.5357 11.81686 215.0179 12.06584 215.5000 12.15204 215.9821 12.13953 216.4642 12.18194 216.9463 12.32693 217.4284 12.42899 217.9105 12.41331 218.3927 12.24792 218.8748 12.07583 219.3569 11.87130 219.8390 11.67503 220.3211 11.56641 220.8032 11.55850 221.2854 11.61155 221.7675 11.75369 222.2496 12.11695 222.7317 12.12287 223.2138 11.54388 223.6959 10.71994 224.1781 10.42048 224.6602 10.94015 225.1423 11.47147 225.6244 11.68941 226.1065 11.51781 226.5886 11.23554 227.0708 10.71283 227.5529 10.13989 228.0350 9.947136 228.5171 10.38698 228.9992 10.78085 229.4813 10.84895 229.9635 10.46130 230.4456 10.16267 230.9277 9.992638 231.4098 9.897987 231.8919 9.763016 232.3740 9.524895 232.8562 9.353958 233.3383 9.315292 233.8204 9.435646 234.3025 9.619041 234.7846 9.957306 235.2667 10.31019 235.7489 10.38050 236.2310 9.911674 236.7131 9.582253 237.1952 9.681114 237.6773 10.40664 238.1594 10.80273 238.6416 10.70781 239.1237 10.38536 239.6058 10.26442 240.0879 10.45688 240.5700 10.65881 241.0521 10.75047 241.5343 10.66930 242.0164 10.78187 242.4985 11.25502 242.9806 11.81525 243.4627 12.04509 243.9448 11.79246 244.4270 11.44555 244.9091 11.08201 245.3912 10.67921 245.8733 10.36743 246.3554 10.28069 246.8375 10.18620 247.3197 9.735504 247.8018 8.672829 248.2839 7.720165 248.7660 7.101570 249.2481 6.876011 249.7302 6.507599 250.2124 5.878052 250.6945 5.260605 251.1766 4.978371 251.6587 5.262718 252.1408 5.358437 252.6229 5.044525 253.1051 4.297729 253.5872 3.796753 254.0693 3.585899 254.5514 3.566017 255.0335 3.643349 255.5156 3.829674 255.9978 4.077782 256.4799 4.443085 256.9620 4.926605 257.4441 5.140533 257.9262 4.987679 258.4083 4.693764 258.8904 4.430740 259.3726 4.149208 259.8547 4.003815 260.3368 4.075974 260.8189 4.342697 261.3010 4.467415 261.7831 4.321571 262.2653 4.210541 262.7474 4.448128 263.2295 5.257263 263.7116 5.764671 264.1937 5.747261 264.6758 5.324913 265.1580 5.192017 265.6401 5.463394 266.1222 5.801773 266.6043 5.994217 267.0864 6.037766 267.5685 5.928215 268.0507 5.556015 268.5328 5.057472 269.0149 4.982674 269.4970 5.477959 269.9791 6.043655 270.4612 6.387161 270.9434 6.457260 271.4255 6.546883 271.9076 6.706650 272.3897 6.877083 272.8718 6.841888 273.3539 6.496582 273.8361 6.279625 274.3182 6.454414 274.8003 7.065468 275.2824 7.727272 275.7645 8.474548 276.2466 9.201042 276.7288 9.650536 277.2109 9.760735 277.6930 9.892708 278.1751 10.17409 278.6572 10.60347 279.1393 11.26582 279.6215 12.22607 280.1036 13.29871 280.5857 14.15766 281.0678 14.76673 281.5499 15.47152 282.0320 16.48510 282.5142 17.77582 282.9963 18.74152 283.4784 19.30910 283.9605 19.77125 284.4426 20.44137 284.9247 21.31836 285.4069 22.43898 285.8890 23.94390 286.3711 25.71263 286.8532 27.18389 287.3353 28.36724 287.8174 29.45917 288.2996 30.56567 288.7817 31.69623 289.2638 32.99402 289.7459 34.50805 290.2280 36.22146 290.7101 38.23912 291.1923 40.58920 291.6744 42.84268 292.1565 44.60386 292.6386 45.94631 293.1207 47.24049 293.6028 48.56039 294.0850 49.88158 294.5671 51.28603 295.0492 52.75872 295.5313 54.05442 296.0134 54.99977 296.4955 55.61756 296.9777 55.93726 297.4598 55.90845 297.9419 55.68577 298.4240 55.51170 298.9061 55.36494 299.3882 55.11828 299.8704 54.81377 300.3525 54.31689 300.8346 53.30190 301.3167 51.65871 301.7988 49.89491 302.2809 48.52636 302.7631 47.48157 303.2452 46.50186 303.7273 45.48166 304.2094 44.45080 304.6915 43.45542 305.1736 42.48607 305.6558 41.57024 306.1379 40.74143 306.6200 39.98289 307.1021 39.26515 307.5842 38.48431 308.0663 37.78398 308.5485 37.32630 309.0306 37.10832 309.5127 36.95071 309.9948 36.74508 310.4769 36.51636 310.9590 36.30072 311.4412 36.17345 311.9233 36.00104 312.4054 35.64985 312.8875 35.15051 313.3696 34.67416 313.8517 34.46340 314.3339 34.25012 314.8160 33.77750 315.2981 32.82556 315.7802 31.85819 316.2623 31.16711 316.7444 30.65351 317.2266 30.03628 317.7087 29.02661 318.1908 28.00377 318.6729 27.21540 319.1550 26.78165 319.6371 26.35689 320.1193 25.87692 320.6014 25.32641 321.0835 24.67239 321.5656 23.62205 322.0477 22.70491 322.5298 22.19496 323.0120 22.20320 323.4941 22.13529 323.9762 21.79968 324.4583 21.35152 324.9404 20.95898 325.4225 20.69456 325.9047 20.43820 326.3868 20.22903 326.8689 20.07579 327.3510 19.71276 327.8331 18.98222 328.3152 18.12036 328.7974 17.29102 329.2795 16.43395 329.7616 15.68366 330.2437 15.11093 330.7258 14.67987 331.2079 14.17616 331.6901 13.54317 332.1722 12.89211 332.6543 12.28647 333.1364 11.86086 333.6185 11.22749 334.1006 10.27708 334.5828 9.147697 335.0649 8.181244 335.5470 7.383041 336.0291 6.725021 336.5112 6.250961 336.9933 6.028450 337.4755 5.600716 337.9576 4.855827 338.4397 4.042473 338.9218 3.533615 339.4039 3.442703 339.8860 3.259125 340.3681 2.807083 340.8503 2.109489 341.3324 1.510117 341.8145 0.9898680 342.2966 0.6061480 342.7787 0.5211790 343.2608 0.7645110 343.7430 0.6625600 344.2251 5.1879998E-02 344.7072 1.100800 345.1893 1.604469 345.6714 1.531715 346.1535 1.360970 346.6357 1.426262 347.1178 1.692398 347.5999 1.965469 348.0820 2.249992 348.5641 2.476837 349.0462 2.512848 349.5284 2.376709 350.0105 2.209419 350.4926 2.049278 350.9747 1.916328 351.4568 1.887360 351.9389 1.978455 352.4211 2.050842 352.9032 1.926010 353.3853 1.669357 353.8674 1.440865 354.3495 1.381142 354.8316 1.332138 355.3138 1.044838 355.7959 0.5452800 356.2780 0.1144410 356.7601 0.1650700 357.2422 0.3240970 357.7243 4.9911000E-02 358.2065 1.166420 358.6886 2.287964 359.1707 2.291168 359.6528 1.555145 360.1349 1.223541 360.6170 2.304977 361.0992 3.704102 361.5813 4.615013 362.0634 4.768776 362.5455 4.896210 363.0276 5.343475 363.5097 5.934441 363.9919 6.407249 364.4740 6.478966 364.9561 6.602890 365.4382 7.022453 365.9203 7.785599 366.4024 8.385033 366.8846 8.590118 367.3667 8.667000 367.8488 8.831154 368.3309 9.112556 368.8130 9.477608 369.2951 10.05283 369.7773 10.77465 370.2594 11.19405 370.7415 11.07150 371.2236 10.87380 371.7057 10.80242 372.1878 10.86569 372.6700 11.05547 373.1521 11.47684 373.6342 11.97782 374.1163 12.24606 374.5984 12.16971 375.0805 12.07504 375.5627 12.08890 376.0448 12.23141 376.5269 12.21657 377.0090 12.00724 377.4911 11.70404 377.9732 11.35921 378.4554 10.93858 378.9375 10.73116 379.4196 10.88402 379.9017 11.25878 380.3838 11.31489 380.8659 11.01699 381.3481 10.67706 381.8302 10.53291 382.3123 10.55981 382.7944 10.58546 383.2765 10.60562 383.7586 10.58599 384.2408 10.42299 384.7229 10.14713 385.2050 9.935959 385.6871 9.930901 386.1692 10.04126 386.6513 10.10888 387.1335 10.12936 387.6156 10.09872 388.0977 9.935471 388.5798 9.726151 389.0619 9.637192 389.5440 9.828583 390.0262 10.05805 390.5083 10.05379 390.9904 9.870743 391.4725 9.768753 391.9546 10.02991 392.4367 10.36467 392.9189 10.51579 393.4010 10.38361 393.8831 10.18865 394.3652 9.943153 394.8473 9.721016 395.3294 9.644753 395.8116 9.784966 396.2937 10.05602 396.7758 10.45560 397.2579 10.99550 397.7400 11.53147 398.2221 11.96532 398.7043 12.41540 399.1864 12.97640 399.6685 13.79787 400.1506 14.56305 400.6327 15.19176 401.1148 15.72636 401.5970 16.35938 402.0791 17.02415 402.5612 17.79680 403.0433 18.79208 403.5254 20.21868 404.0075 21.40272 404.4897 22.18248 404.9718 22.82332 405.4539 23.72283 405.9360 24.88586 406.4181 26.32020 406.9002 28.10612 407.3824 30.20908 407.8645 32.30266 408.3466 34.31767 408.8287 36.58201 409.3108 39.51662 409.7929 43.06857 410.2751 46.47160 410.7572 49.57661 411.2393 52.62692 411.7214 55.84917 412.2035 59.27701 412.6856 63.23367 413.1678 68.07923 413.6499 73.58864 414.1320 79.29341 414.6141 85.19940 415.0962 91.25159 415.5783 97.56302 416.0605 104.0341 416.5426 110.5979 417.0247 117.2008 417.5068 123.9388 417.9889 130.7453 418.4710 137.6835 418.9532 145.2441 419.4353 153.7865 419.9174 162.9406 420.3995 172.2474 420.8816 181.5835 421.3637 191.4462 421.8459 202.0527 422.3280 213.2585 422.8101 225.0095 423.2922 237.3891 423.7743 250.0952 424.2564 263.0987 424.7386 276.3764 425.2207 289.3897 425.7028 301.8373 426.1849 314.0841 426.6670 326.4144 427.1491 339.6565 427.6313 351.7283 428.1134 362.8468 428.5955 372.6164 429.0776 379.9691 429.5597 385.0018 430.0418 387.5783 430.5240 387.6114 431.0061 385.0730 431.4882 380.5287 431.9703 373.9512 432.4524 365.4585 432.9345 355.0595 433.4167 342.7964 433.8988 328.8959 434.3809 313.2354 434.8630 296.4236 435.3451 279.7877 435.8272 263.3389 436.3094 247.6257 436.7915 233.2147 437.2736 219.7554 437.7557 206.5144 438.2378 193.2709 438.7199 180.7206 439.2020 169.6907 439.6841 159.8728 440.1663 150.6365 440.6484 141.6143 441.1305 133.0804 441.6126 125.4728 442.0947 118.6905 442.5768 112.3008 443.0590 105.9726 443.5411 99.97953 444.0232 94.57861 444.5053 90.02200 444.9874 85.60217 445.4695 80.90311 445.9517 76.26660 446.4338 72.19604 446.9159 69.32202 447.3980 66.52795 447.8801 63.44767 448.3622 60.01924 448.8444 57.02029 449.3265 54.74773 449.8086 52.63802 450.2907 50.29369 450.7728 47.42242 451.2549 44.95742 451.7371 43.10671 452.2192 41.61297 452.7013 39.88389 453.1834 37.83311 453.6655 35.92110 454.1476 34.35316 454.6298 33.11433 455.1119 32.02435 455.5940 31.12486 456.0761 30.19587 456.5582 28.94965 457.0403 27.45892 457.5225 26.16230 458.0046 25.23386 458.4867 24.42265 458.9688 23.36113 459.4509 22.09669 459.9330 20.87154 460.4152 19.78397 460.8973 18.80878 461.3794 17.91386 461.8615 17.08424 462.3436 16.38872 462.8257 16.00435 463.3079 15.71899 463.7900 15.29089 464.2721 14.53854 464.7542 13.76156 465.2363 13.01260 465.7184 12.32326 466.2006 11.78293 466.6827 11.78175 467.1648 11.61271 467.6469 10.85033 468.1290 9.171432 468.6111 8.113503 469.0933 8.175217 469.5754 8.544426 470.0575 8.480431 470.5396 7.666924 471.0217 7.079811 471.5038 6.957191 471.9860 7.104492 472.4681 6.803047 472.9502 5.920700 473.4323 5.029160 473.9144 4.381264 474.3965 3.970360 474.8787 3.797539 475.3608 3.920227 475.8429 4.010017 476.3250 3.557167 476.8071 2.694733 477.2892 2.122864 477.7714 2.130196 478.2535 2.358986 478.7356 2.309334 479.2177 2.027916 479.6998 1.719772 480.1819 1.540947 480.6641 1.372749 481.1462 1.018784 481.6283 0.4417800 482.1104 4.4562999E-02 482.5925 0.2765580 483.0746 0.7180330 483.5568 0.9367450 484.0389 0.6147380 484.5210 0.2652590 485.0031 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