#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:16 +0300 (Thu, 26 Apr 2018) $ #$Revision: 544 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000093.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_1000093 loop_ _publ_author_name 'Romming, C.' 'Kocharian, A. K.' 'Raade, G.' _publ_section_title ; The crystal structure of kamphaugite-(Y) ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 685 _journal_page_last 690 _journal_volume 5 _journal_year 1993 _chemical_compound_source R080085 _chemical_formula_sum 'C2 H3 Ca O8 Y' _chemical_name_mineral Kamphaugite-(Y) _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.434 _cell_length_b 7.434 _cell_length_c 21.793 _cell_volume 1204.376 _exptl_crystal_density_diffrn 3.126 _cod_original_formula_sum 'Y Ca C2 O8 H3' _cod_database_code 9005138 _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 R080085.rod _rod_data_source.block 3500000 _rod_database.code 1000093 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 9005138 COD http://www.crystallography.net/cod/9005138.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 110.3617 0.0000000E+00 110.8439 0.3747710 111.3260 1.178467 111.8081 1.761536 112.2902 1.958710 112.7723 1.857864 113.2544 1.564117 113.7366 0.7165220 114.2187 0.3379360 114.7008 0.6682280 115.1829 1.289795 115.6650 1.854675 116.1471 2.237762 116.6293 2.495056 117.1114 2.762711 117.5935 3.163544 118.0756 3.355865 118.5577 3.021637 119.0398 2.397507 119.5220 2.086868 120.0041 2.486893 120.4862 3.258957 120.9683 3.609238 121.4504 3.333298 121.9325 2.992325 122.4147 3.059525 122.8968 3.571350 123.3789 4.068665 123.8610 4.377045 124.3431 4.524170 124.8252 4.489670 125.3074 4.190689 125.7895 3.830139 126.2716 3.833847 126.7537 4.483383 127.2358 4.998322 127.7179 5.218567 128.2001 5.223251 128.6822 4.939346 129.1643 4.270538 129.6464 3.293320 130.1285 3.001907 130.6106 4.457886 131.0928 5.627411 131.5749 5.936813 132.0570 5.557236 132.5391 5.103775 133.0212 4.882950 133.5033 4.835556 133.9855 4.499496 134.4676 3.394623 134.9497 2.417130 135.4318 2.170197 135.9139 2.687546 136.3960 3.637344 136.8782 4.243546 137.3603 4.366653 137.8424 4.423218 138.3245 4.428192 138.8066 4.482971 139.2887 4.762848 139.7709 5.081985 140.2530 5.637268 140.7351 6.269821 141.2172 6.691559 141.6993 6.806625 142.1814 6.350784 142.6636 5.470657 143.1457 5.077087 143.6278 6.289856 144.1099 7.437561 144.5920 7.307968 145.0741 6.124893 145.5563 4.830856 146.0384 4.249588 146.5205 4.478821 147.0026 4.636780 147.4847 4.477783 147.9668 4.245377 148.4490 4.081802 148.9311 4.015549 149.4132 3.984329 149.8953 3.858505 150.3774 3.494156 150.8595 3.354141 151.3417 3.592743 151.8238 3.956238 152.3059 4.371857 152.7880 4.787354 153.2701 5.016251 153.7522 4.572372 154.2344 2.100418 154.7165 0.4963230 155.1986 0.3654330 155.6807 1.016525 156.1628 1.611099 156.6449 1.734085 157.1271 1.498825 157.6092 1.356323 158.0913 1.358032 158.5734 1.373032 159.0555 1.393173 159.5376 1.403839 160.0198 1.375519 160.5019 1.307678 160.9840 1.169296 161.4661 0.8795470 161.9482 0.1000670 162.4303 0.4839630 162.9125 0.2693020 163.3946 0.7110750 163.8767 1.711273 164.3588 2.393433 164.8409 2.763138 165.3230 2.835739 165.8052 2.539139 166.2873 2.009766 166.7694 1.343445 167.2515 0.4418330 167.7336 0.2597430 168.2157 0.2122880 168.6979 8.2213998E-02 169.1800 0.1039580 169.6621 0.4735790 170.1442 1.388550 170.6263 1.890747 171.1084 1.758492 171.5906 1.529678 172.0727 1.323326 172.5548 1.157814 173.0369 1.072906 173.5190 1.120842 174.0011 1.267517 174.4833 1.217415 174.9654 0.5000920 175.4475 5.9967000E-02 175.9296 0.4264760 176.4117 1.213669 176.8938 1.699684 177.3759 1.303314 177.8581 5.9280000E-03 178.3402 1.016876 178.8223 1.690529 179.3044 2.148827 179.7865 2.269379 180.2686 2.170570 180.7508 2.160957 181.2329 2.531075 181.7150 3.332802 182.1971 3.867905 182.6792 3.906410 183.1613 3.910477 183.6435 4.145630 184.1256 4.620285 184.6077 5.193542 185.0898 5.793076 185.5719 6.407890 186.0540 6.787567 186.5362 6.831146 187.0183 6.689621 187.5004 6.380730 187.9825 5.884499 188.4646 5.568939 188.9467 5.996857 189.4289 6.963211 189.9110 7.626053 190.3931 7.531403 190.8752 7.101418 191.3573 6.994240 191.8394 7.314301 192.3216 7.801483 192.8037 8.167702 193.2858 8.519440 193.7679 9.156830 194.2500 10.49268 194.7321 12.24468 195.2143 13.48669 195.6964 13.97015 196.1785 14.26221 196.6606 14.55261 197.1427 14.90854 197.6248 15.48853 198.1070 16.51180 198.5891 17.91390 199.0712 19.04071 199.5533 19.65970 200.0354 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6.172318 307.5474 6.202858 308.0295 5.397217 308.5117 3.854378 308.9938 2.775253 309.4759 2.533348 309.9580 2.559364 310.4401 2.514198 310.9222 2.397568 311.4044 2.235962 311.8865 1.997383 312.3686 1.716354 312.8507 1.583878 313.3328 1.779442 313.8149 1.803955 314.2971 1.114014 314.7792 0.1060030 315.2613 0.4478000 315.7434 5.2048001E-02 316.2255 1.056305 316.7076 1.299484 317.1898 0.4920730 317.6719 0.2708280 318.1540 0.4135440 318.6361 0.2920300 319.1182 0.2823940 319.6003 0.5178450 320.0825 0.8374790 320.5646 1.009041 321.0467 1.003296 321.5288 1.038033 322.0109 1.283348 322.4930 1.532158 322.9752 1.575058 323.4573 1.374176 323.9394 1.181580 324.4215 1.311371 324.9036 1.753082 325.3857 1.970825 325.8679 1.656898 326.3500 1.308609 326.8321 1.312195 327.3142 1.627419 327.7963 1.955223 328.2784 2.137268 328.7606 2.175697 329.2427 2.080528 329.7248 1.839790 330.2069 1.475555 330.6890 0.8941120 331.1711 0.2133790 331.6533 0.3199620 332.1354 0.6319270 332.6175 0.7093120 333.0996 0.4308400 333.5817 0.3544920 334.0638 1.010010 334.5460 1.091560 335.0281 0.9054570 335.5102 0.7950130 335.9923 0.9035800 336.4744 0.9812470 336.9565 0.6418610 337.4387 0.1476520 337.9208 0.7735600 338.4029 1.054459 338.8850 1.046265 339.3671 0.7113040 339.8492 1.6060000E-02 340.3314 0.5901720 340.8135 0.7258450 341.2956 0.4553830 341.7777 0.1466900 342.2598 0.2328190 342.7419 0.4863970 343.2241 0.3671650 343.7062 4.8485000E-02 344.1883 0.3721540 344.6704 0.4488220 345.1525 0.3015750 345.6346 7.4211001E-02 346.1168 0.7487260 346.5989 1.422539 347.0810 1.881699 347.5631 2.187294 348.0452 2.426941 348.5273 2.633430 349.0095 2.773376 349.4916 2.718605 349.9737 2.460907 350.4558 2.420166 350.9379 3.009026 351.4200 3.800964 351.9022 4.081696 352.3843 3.669029 352.8664 3.161774 353.3485 2.845123 353.8306 2.735703 354.3127 2.950897 354.7949 3.647629 355.2770 4.478699 355.7591 5.006210 356.2412 5.242188 356.7233 5.426308 357.2054 5.598709 357.6876 5.786278 358.1697 6.017830 358.6518 6.291153 359.1339 6.649788 359.6160 7.136719 360.0981 7.748650 360.5803 8.443596 361.0624 9.315742 361.5445 10.19383 362.0266 10.84365 362.5087 11.31090 362.9908 11.98660 363.4730 13.20665 363.9551 14.71275 364.4372 15.70182 364.9193 15.76055 365.4014 16.02356 365.8835 17.28336 366.3657 19.04082 366.8478 20.20430 367.3299 20.33337 367.8120 20.06606 368.2941 20.39364 368.7762 21.38625 369.2584 22.58659 369.7405 24.05586 370.2226 25.63157 370.7047 27.19083 371.1868 28.71582 371.6689 30.16138 372.1511 31.52360 372.6332 32.76462 373.1153 33.66121 373.5974 33.70486 374.0795 34.06630 374.5616 35.62834 375.0438 37.93652 375.5259 39.76680 376.0080 40.41725 376.4901 40.32487 376.9722 40.97878 377.4543 43.02040 377.9365 44.92271 378.4186 46.61914 378.9007 48.08571 379.3828 49.15198 379.8649 49.79347 380.3470 50.35240 380.8292 51.32150 381.3113 52.85689 381.7934 54.44713 382.2755 56.16380 382.7576 57.81763 383.2397 59.35069 383.7219 60.78201 384.2040 62.09795 384.6861 63.26862 385.1682 64.27451 385.6503 65.03175 386.1324 65.31816 386.6146 65.61601 387.0967 66.06940 387.5788 66.57286 388.0609 67.04208 388.5430 67.44467 389.0251 67.67989 389.5073 67.43526 389.9894 66.21835 390.4715 65.51134 390.9536 65.59116 391.4357 65.94969 391.9178 66.34305 392.3999 66.73441 392.8820 67.12209 393.3642 67.50978 393.8463 67.89034 394.3284 68.11130 394.8105 68.12262 395.2926 68.06633 395.7747 67.79967 396.2569 67.50662 396.7390 67.46404 397.2211 67.80472 397.7032 68.48907 398.1853 69.58122 398.6674 71.44794 399.1496 72.67232 399.6317 72.05611 400.1138 71.12703 400.5959 71.16701 401.0780 72.37651 401.5602 73.69812 402.0423 74.07762 402.5244 73.60977 403.0065 73.31178 403.4886 73.33434 403.9707 73.49985 404.4529 73.63017 404.9350 73.78047 405.4171 74.13309 405.8992 75.17258 406.3813 76.24927 406.8634 76.11481 407.3456 74.61713 407.8277 73.31836 408.3098 73.22754 408.7919 73.68555 409.2740 73.56058 409.7561 72.64311 410.2383 71.52769 410.7204 70.56737 411.2025 69.68870 411.6846 68.64919 412.1667 67.35712 412.6488 65.96427 413.1310 64.68256 413.6131 63.50550 414.0952 62.17987 414.5773 60.52816 415.0594 58.79849 415.5415 57.26476 416.0237 55.91457 416.5058 54.50780 416.9879 52.87006 417.4700 51.05103 417.9521 49.32144 418.4342 47.55876 418.9164 46.01012 419.3985 44.82889 419.8806 43.87390 420.3627 42.98082 420.8448 42.09117 421.3269 41.17487 421.8091 40.19685 422.2912 39.20248 422.7733 37.99074 423.2554 36.20992 423.7375 34.53652 424.2196 33.46204 424.7018 32.88789 425.1839 32.40965 425.6660 31.75053 426.1481 30.92723 426.6302 30.01665 427.1123 28.98910 427.5945 27.91035 428.0766 26.63351 428.5587 25.39240 429.0408 24.34911 429.5229 23.57441 430.0050 23.12995 430.4872 23.28625 430.9693 24.36088 431.4514 24.71001 431.9335 23.60076 432.4156 22.34150 432.8977 21.35561 433.3799 20.63908 433.8620 20.05271 434.3441 19.53539 434.8262 19.07590 435.3083 18.63797 435.7904 18.20451 436.2726 17.84673 436.7547 17.72142 437.2368 17.61009 437.7189 17.26489 438.2010 16.62207 438.6831 16.00424 439.1653 15.60434 439.6474 15.43999 440.1295 15.72695 440.6116 16.80891 441.0937 17.74219 441.5758 17.40932 442.0580 16.21870 442.5401 15.41345 443.0222 15.69070 443.5043 16.26543 443.9864 16.33098 444.4685 15.93394 444.9507 15.50716 445.4328 15.19851 445.9149 15.04035 446.3970 15.14806 446.8791 15.63387 447.3612 16.01485 447.8434 16.06184 448.3255 15.97900 448.8076 16.04635 449.2897 16.30235 449.7718 16.53867 450.2539 16.53011 450.7361 16.26866 451.2182 16.25414 451.7003 16.63434 452.1824 17.05574 452.6645 17.37869 453.1466 17.64996 453.6288 18.02449 454.1109 18.57694 454.5930 19.11859 455.0751 19.21432 455.5572 18.39822 456.0393 18.01886 456.5215 18.48787 457.0036 18.97355 457.4857 18.96337 457.9678 18.50359 458.4499 17.92252 458.9320 17.43008 459.4142 17.03006 459.8963 16.82462 460.3784 17.14066 460.8605 17.18393 461.3426 16.48987 461.8247 15.52477 462.3069 14.76624 462.7890 14.33884 463.2711 13.99004 463.7532 13.43484 464.2353 12.69087 464.7174 12.07279 465.1996 11.68410 465.6817 11.29903 466.1638 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