#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:28:06 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1118 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000548.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_1000548 loop_ _publ_author_name 'Mellini, M.' 'Merlino, S.' _publ_section_title ; Caysichite: A double crankshaft chain structure ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 81 _journal_page_last 88 _journal_volume 16 _journal_year 1978 _chemical_compound_source R080143 _chemical_formula_sum 'C3 H8.5 Ca1.5 O23 Si4 Y2.5' _chemical_name_mineral Caysichite-(Y) _space_group_IT_number 36 _symmetry_space_group_name_Hall 'C 2c -2c' _symmetry_space_group_name_H-M 'C c m 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.27 _cell_length_b 13.91 _cell_length_c 9.73 _cell_volume 1796.019 _exptl_crystal_density_diffrn 2.986 _cod_original_formula_sum 'Y2.5 Ca1.5 Si4 O23 C3 H8.5' _cod_database_code 9004127 _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 R080143.rod _rod_data_source.block 3500000 _rod_database.code 1000548 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 9004127 COD http://www.crystallography.net/cod/9004127.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 160.7975 0.0000000E+00 161.2796 0.5458670 161.7617 1.003480 162.2438 0.3388020 162.7259 0.3064840 163.2081 0.1590500 163.6902 1.153514 164.1723 2.624567 164.6544 4.536807 165.1365 6.507955 165.6186 8.160061 166.1008 9.417991 166.5829 10.54461 167.0650 11.20523 167.5471 11.96095 168.0292 13.25633 168.5113 15.17777 168.9935 17.33513 169.4756 19.06860 169.9577 20.16515 170.4398 21.19114 170.9219 22.04201 171.4040 22.91928 171.8862 24.08984 172.3683 25.63068 172.8504 27.27117 173.3325 28.37683 173.8146 28.45125 174.2967 28.50023 174.7789 28.76289 175.2610 28.95106 175.7431 28.61983 176.2252 27.55145 176.7073 26.09021 177.1894 25.41581 177.6716 25.86452 178.1537 26.53275 178.6358 27.29223 179.1179 28.12648 179.6000 29.04838 180.0821 30.10699 180.5643 31.19988 181.0464 32.00516 181.5285 32.31656 182.0106 32.69009 182.4927 33.48399 182.9749 34.60424 183.4570 35.61127 183.9391 36.23016 184.4212 36.64325 184.9033 37.26192 185.3854 38.19457 185.8676 39.16612 186.3497 39.96187 186.8318 40.57873 187.3139 41.13528 187.7960 41.88797 188.2781 42.50703 188.7603 42.58537 189.2424 41.91753 189.7245 40.99880 190.2066 40.63797 190.6887 41.41696 191.1708 41.97134 191.6530 41.41291 192.1351 40.54937 192.6172 40.26782 193.0993 40.97161 193.5814 41.75063 194.0635 41.76416 194.5457 40.71606 195.0278 39.75005 195.5099 38.91378 195.9920 38.22774 196.4741 37.77620 196.9562 37.75093 197.4384 37.87128 197.9205 37.47715 198.4026 36.34349 198.8847 35.21819 199.3668 34.25092 199.8489 33.33362 200.3311 32.35728 200.8132 31.27494 201.2953 30.09875 201.7774 28.86101 202.2595 27.02780 202.7416 25.69933 203.2238 25.36040 203.7059 25.51513 204.1880 25.43684 204.6701 24.73201 205.1522 23.57951 205.6344 22.76994 206.1165 22.70801 206.5986 22.48977 207.0807 21.82262 207.5628 20.87295 208.0449 19.96204 208.5271 19.27914 209.0092 18.74317 209.4913 18.02011 209.9734 16.98632 210.4555 15.97634 210.9376 14.96258 211.4198 14.03115 211.9019 13.54344 212.3840 13.95035 212.8661 14.68366 213.3482 14.16119 213.8303 11.67422 214.3125 9.209260 214.7946 8.085235 215.2767 8.056580 215.7588 7.805325 216.2409 6.612391 216.7230 4.899082 217.2052 3.503382 217.6873 2.537115 218.1694 1.719892 218.6515 0.9764960 219.1336 0.2138200 219.6157 0.5639430 220.0979 1.467901 220.5800 1.853066 221.0621 1.291902 221.5442 1.045309 222.0263 0.9698260 222.5084 1.056817 222.9906 1.346939 223.4727 1.295930 223.9548 0.2039750 224.4369 0.9737220 224.9190 1.487723 225.4011 1.189006 225.8833 0.5418190 226.3654 1.9066000E-02 226.8475 0.4003750 227.3296 0.5894780 227.8117 0.1799520 228.2938 0.2532410 228.7760 0.3380270 229.2581 3.4230000E-03 229.7402 0.5585040 230.2223 1.142083 230.7044 1.807510 231.1866 1.304175 231.6687 1.099052 232.1508 0.9817260 232.6329 0.8514790 233.1150 0.6754030 233.5971 0.4314720 234.0793 7.7243999E-02 234.5614 0.4409900 235.0435 0.9420210 235.5256 1.415718 236.0077 1.877372 236.4898 2.327111 236.9720 2.769631 237.4541 3.222185 237.9362 3.719549 238.4183 4.323845 238.9004 4.813235 239.3825 5.207907 239.8647 5.497630 240.3468 5.646482 240.8289 5.664122 241.3110 5.615215 241.7931 5.555216 242.2752 5.412846 242.7574 5.508981 243.2395 6.050343 243.7216 6.637099 244.2037 6.992322 244.6858 7.096941 245.1679 7.135509 245.6501 7.309838 246.1322 7.655117 246.6143 8.023137 247.0964 8.501024 247.5785 8.934311 248.0606 9.160078 248.5428 9.192726 249.0249 9.245856 249.5070 9.552170 249.9891 10.17134 250.4712 10.59237 250.9533 10.82716 251.4355 10.87262 251.9176 10.66156 252.3997 10.21812 252.8818 9.704889 253.3639 9.230067 253.8460 8.806007 254.3282 8.527937 254.8103 8.556305 255.2924 8.601337 255.7745 8.402548 256.2566 7.984233 256.7387 7.660955 257.2209 7.712645 257.7030 8.069734 258.1851 8.201284 258.6672 7.915227 259.1493 7.559644 259.6314 7.329120 260.1136 7.226231 260.5957 7.253444 261.0778 7.443377 261.5599 7.767662 262.0420 8.097387 262.5241 8.467998 263.0063 8.800508 263.4884 9.002584 263.9705 9.091848 264.4526 9.242313 264.9347 9.633867 265.4168 10.06319 265.8990 10.14565 266.3811 9.728575 266.8632 9.295366 267.3453 9.209239 267.8275 9.432233 268.3096 9.683431 268.7917 9.952554 269.2738 10.11622 269.7559 9.946747 270.2380 9.345181 270.7202 8.945770 271.2023 9.394437 271.6844 10.54110 272.1665 11.39786 272.6486 11.73346 273.1307 11.61942 273.6129 11.03389 274.0950 9.990789 274.5771 9.176835 275.0592 9.078822 275.5413 9.623424 276.0234 10.14590 276.5056 10.60961 276.9877 10.95352 277.4698 11.08986 277.9519 11.01087 278.4340 10.84851 278.9161 10.66689 279.3983 10.50524 279.8804 10.56913 280.3625 11.06386 280.8446 11.48137 281.3267 11.47342 281.8088 11.16224 282.2910 10.75126 282.7731 10.43077 283.2552 10.21169 283.7373 9.961860 284.2194 9.636267 284.7015 9.334602 285.1837 9.082890 285.6658 8.885036 286.1479 8.744359 286.6300 8.704516 287.1121 8.768703 287.5942 8.885199 288.0764 9.025484 288.5585 9.245758 289.0406 9.774022 289.5227 10.37375 290.0048 10.79993 290.4869 10.95176 290.9691 10.99240 291.4512 11.22841 291.9333 11.75684 292.4154 12.20079 292.8975 12.43051 293.3796 12.53328 293.8618 12.50003 294.3439 12.32865 294.8260 12.20307 295.3081 12.37063 295.7902 12.87011 296.2723 13.47527 296.7545 14.50731 297.2366 15.37576 297.7187 15.57010 298.2008 15.11597 298.6829 14.61530 299.1650 14.73975 299.6472 15.56425 300.1293 16.29585 300.6114 16.86083 301.0935 17.34918 301.5756 17.78168 302.0577 18.16200 302.5399 18.50245 303.0220 18.80257 303.5041 19.06465 303.9862 19.35239 304.4683 19.91055 304.9504 20.18548 305.4326 19.75043 305.9147 18.92402 306.3968 18.30293 306.8789 18.29426 307.3610 18.74382 307.8431 18.99758 308.3253 19.04254 308.8074 18.87939 309.2895 18.44327 309.7716 17.85525 310.2537 17.22461 310.7358 16.57780 311.2180 15.99940 311.7001 15.76740 312.1822 16.23471 312.6643 16.24093 313.1464 15.18950 313.6285 13.86609 314.1107 12.91641 314.5928 12.51187 315.0749 12.31730 315.5570 11.87527 316.0392 11.14522 316.5213 10.30409 317.0034 9.072718 317.4855 7.956757 317.9676 7.309201 318.4497 7.118608 318.9319 7.067544 319.4140 6.880996 319.8961 6.560850 320.3782 6.092553 320.8603 5.175252 321.3424 4.397995 321.8246 4.198129 322.3067 4.342310 322.7888 4.219598 323.2709 3.264312 323.7530 1.636344 324.2351 0.5787550 324.7173 0.4327150 325.1994 0.4205310 325.6815 0.3450900 326.1636 0.2226630 326.6457 8.2998998E-02 327.1278 6.0755000E-02 327.6100 0.2120710 328.0921 0.3915470 328.5742 0.6491500 329.0563 0.8168040 329.5384 0.7891630 330.0205 0.7011170 330.5027 0.6219150 330.9848 0.5742100 331.4669 0.6581610 331.9490 0.8404250 332.4311 0.1710270 332.9132 0.8179110 333.3954 0.5708180 333.8775 0.2020470 334.3596 0.1532700 334.8417 0.4305910 335.3238 0.7221520 335.8059 0.7086080 336.2881 0.3844780 336.7702 0.1428550 337.2523 8.5644998E-02 337.7344 4.2220000E-03 338.2165 0.1991210 338.6986 0.5000120 339.1808 0.8421350 339.6629 0.7340700 340.1450 0.3427540 340.6271 6.2751003E-02 341.1092 9.5191002E-02 341.5913 0.1525590 342.0735 1.6337000E-02 342.5556 0.1682100 343.0377 0.1975150 343.5198 3.7950002E-02 344.0019 0.3554020 344.4840 0.3593980 344.9662 0.1042940 345.4483 0.2012750 345.9304 0.8171480 346.4125 2.017878 346.8946 2.731983 347.3767 2.855929 347.8589 2.765014 348.3410 2.726939 348.8231 2.744963 349.3052 2.987679 349.7873 3.728036 350.2694 4.413683 350.7516 4.531492 351.2337 4.223184 351.7158 4.097923 352.1979 4.719332 352.6800 5.819462 353.1621 6.459498 353.6443 6.436068 354.1264 6.382285 354.6085 6.647528 355.0906 7.130655 355.5727 7.705376 356.0548 8.378017 356.5370 9.068182 357.0191 9.584463 357.5012 9.885170 357.9833 10.45785 358.4654 11.80180 358.9475 13.34822 359.4297 14.38205 359.9118 14.76779 360.3939 15.01119 360.8760 15.43265 361.3581 16.01508 361.8402 16.67702 362.3224 17.37660 362.8045 18.18769 363.2866 19.24255 363.7687 20.50982 364.2508 21.71558 364.7329 22.77077 365.2151 23.69459 365.6972 24.46292 366.1793 25.03977 366.6614 25.68968 367.1436 26.66019 367.6257 27.87039 368.1078 29.06270 368.5899 30.26785 369.0720 31.40108 369.5541 32.27996 370.0363 32.96395 370.5184 33.88459 371.0005 35.38367 371.4826 37.11342 371.9647 38.25286 372.4468 38.55498 372.9290 38.95591 373.4111 39.89536 373.8932 41.16382 374.3753 42.38389 374.8574 43.46110 375.3395 44.44939 375.8217 45.42551 376.3038 46.40474 376.7859 47.19764 377.2680 47.59407 377.7501 47.92638 378.2322 48.52318 378.7144 49.37537 379.1965 50.20713 379.6786 50.81987 380.1607 51.22379 380.6428 51.61148 381.1249 52.15990 381.6071 52.49408 382.0892 52.37289 382.5713 51.96373 383.0534 51.61830 383.5355 51.48563 384.0176 51.44507 384.4998 51.25843 384.9819 50.58277 385.4640 50.17426 385.9461 50.31824 386.4282 50.54800 386.9103 50.54804 387.3925 50.26421 387.8746 49.81724 388.3567 49.35106 388.8388 48.81965 389.3209 48.08524 389.8030 46.85759 390.2852 45.72491 390.7673 44.97102 391.2494 44.47379 391.7315 43.97004 392.2136 43.24854 392.6957 42.35605 393.1779 41.61495 393.6600 41.25401 394.1421 40.69986 394.6242 39.66795 395.1063 38.54956 395.5884 37.74470 396.0706 37.34168 396.5527 37.11163 397.0348 36.80469 397.5169 36.49714 397.9990 35.82879 398.4811 34.23458 398.9633 32.79978 399.4454 32.07270 399.9275 31.87089 400.4096 31.66109 400.8917 31.12128 401.3738 30.31281 401.8560 29.34467 402.3381 27.94383 402.8202 26.91191 403.3023 26.77018 403.7844 26.96498 404.2665 26.91814 404.7487 26.46540 405.2308 25.75205 405.7129 24.87066 406.1950 23.79807 406.6771 22.89775 407.1592 22.34782 407.6414 21.88438 408.1235 21.28741 408.6056 20.58645 409.0877 19.96277 409.5698 19.51240 410.0519 19.21582 410.5341 19.11275 411.0162 19.30748 411.4983 19.29081 411.9804 18.51406 412.4625 17.37233 412.9446 16.54362 413.4268 16.27031 413.9089 16.09903 414.3910 15.62829 414.8731 14.93107 415.3553 14.36406 415.8374 14.05611 416.3195 13.90159 416.8016 13.77641 417.2837 13.68557 417.7658 13.55927 418.2480 13.45554 418.7301 13.26695 419.2122 12.81255 419.6943 12.08610 420.1764 11.32919 420.6585 10.72871 421.1407 10.27336 421.6228 9.813769 422.1049 9.286048 422.5870 8.817166 423.0691 8.494182 423.5512 8.258147 424.0334 8.011499 424.5155 7.719202 424.9976 7.376611 425.4797 6.983300 425.9618 6.583898 426.4439 6.022191 426.9261 5.068366 427.4082 4.133606 427.8903 3.468430 428.3724 3.100508 428.8545 3.000103 429.3366 3.199410 429.8188 3.666981 430.3009 3.689541 430.7830 2.637364 431.2651 1.819567 431.7472 1.581225 432.2293 1.635165 432.7115 1.627175 433.1936 1.426403 433.6757 1.175032 434.1578 1.148656 434.6399 1.465716 435.1220 1.584798 435.6042 1.275509 436.0863 0.9154290 436.5684 0.7154340 437.0505 0.6305400 437.5326 0.4478650 438.0147 0.1000010 438.4969 0.4002820 438.9790 0.2669030 439.4611 0.2056770 439.9432 0.4359690 440.4253 0.5785050 440.9074 0.4141690 441.3896 3.3171002E-02 441.8717 0.5772090 442.3538 4.8969999E-02 442.8359 0.1199760 443.3180 0.5032630 443.8001 0.3133730 444.2823 0.3271790 444.7644 0.2314580 445.2465 8.3852999E-02 445.7286 0.5227610 446.2107 0.1215220 446.6928 0.7444840 447.1750 1.086378 447.6571 0.6662020 448.1392 0.4241310 448.6213 0.2495570 449.1034 0.6045750 449.5855 0.4939620 450.0677 0.1954680 450.5498 0.4648560 451.0319 0.1583310 451.5140 0.1794560 451.9961 0.4256710 452.4782 0.4420000 452.9604 0.3530240 453.4425 0.3572470 453.9246 0.4306370 454.4067 0.4861880 454.8888 0.1929280 455.3709 0.4864360 455.8531 1.041767 456.3352 1.149320 456.8173 1.035389 457.2994 1.159531 457.7815 1.737562 458.2636 2.442245 458.7458 2.504771 459.2279 1.310220 459.7100 0.7748900 460.1921 1.343201 460.6742 2.165244 461.1563 2.908255 461.6385 3.471896 462.1206 3.739497 462.6027 3.489645 463.0848 2.895605 463.5669 2.922388 464.0491 3.901133 464.5312 4.831732 465.0133 5.363601 465.4954 5.687045 465.9775 5.957196 466.4597 6.203927 466.9418 6.474642 467.4239 6.808779 467.9060 7.205059 468.3881 7.669429 468.8702 8.235931 469.3524 8.809205 469.8345 9.286697 470.3166 9.703633 470.7987 10.15709 471.2808 10.78012 471.7629 11.36687 472.2451 11.60066 472.7272 11.58076 473.2093 11.84807 473.6914 12.69097 474.1735 13.82457 474.6556 14.70346 475.1378 15.27382 475.6199 15.82632 476.1020 16.28468 476.5841 16.81879 477.0662 17.68890 477.5483 18.83907 478.0305 19.91708 478.5126 20.66234 478.9947 21.08666 479.4768 21.51534 479.9589 21.67228 480.4410 22.14000 480.9232 23.21832 481.4053 24.54865 481.8874 25.87482 482.3695 27.06278 482.8516 27.98667 483.3337 28.41674 483.8159 28.24700 484.2980 28.42334 484.7801 29.21261 485.2622 30.06969 485.7443 30.87333 486.2264 31.55824 486.7086 32.15421 487.1907 32.57999 487.6728 32.92715 488.1549 33.28881 488.6370 33.66071 489.1191 33.86132 489.6013 33.71408 490.0834 33.44888 490.5655 33.34715 491.0476 33.35263 491.5297 33.06089 492.0118 32.02283 492.4940 30.76613 492.9761 30.04138 493.4582 29.83190 493.9403 29.57667 494.4224 29.02942 494.9045 28.21726 495.3867 27.13814 495.8688 25.51198 496.3509 24.28671 496.8330 24.01211 497.3151 24.10283 497.7972 24.00653 498.2794 23.61876 498.7615 23.02415 499.2436 22.24562 499.7257 21.27513 500.2078 20.66757 500.6899 20.78033 501.1721 20.74703 501.6542 20.37897 502.1363 19.85242 502.6184 19.32282 503.1005 18.84790 503.5826 18.51583 504.0648 18.61317 504.5469 19.16846 505.0290 19.46549 505.5111 19.28756 505.9932 19.08346 506.4753 19.22193 506.9575 19.44510 507.4396 19.32038 507.9217 18.58479 508.4038 17.78221 508.8859 17.81021 509.3680 18.58817 509.8502 19.02363 510.3323 18.82869 510.8144 18.35344 511.2965 17.84131 511.7786 17.30938 512.2607 16.87850 512.7429 16.68932 513.2250 16.56128 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