#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:26:36 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1094 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100044.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_8100044 loop_ _publ_author_name 'Venetopoulos, C. C.' 'Rentzeperis, P. J.' _publ_section_title ; Redetermination of the crystal structure of clinohedrite, CaZnSiO4*H2O ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 377 _journal_page_last 392 _journal_volume 144 _journal_year 1976 _chemical_compound_source R050416 _chemical_formula_sum 'Ca H2 O5 Si Zn' _chemical_name_mineral Clinohedrite _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 103.26 _cell_angle_gamma 90 _cell_length_a 5.090 _cell_length_b 15.829 _cell_length_c 5.386 _cell_volume 422.379 _exptl_crystal_density_diffrn 3.390 _cod_original_formula_sum 'Ca Zn Si O5 H2' _cod_database_code 9008260 _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 R050416.rod _rod_data_source.block 3500000 _rod_database.code 8100044 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 9008260 COD http://www.crystallography.net/cod/9008260.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 112.2902 0.0000000E+00 112.7723 7.1396001E-02 113.2544 2.313789 113.7366 6.325157 114.2187 12.22448 114.7008 19.89619 115.1829 29.02717 115.6650 40.22278 116.1471 53.78064 116.6293 67.59336 117.1114 76.59293 117.5935 81.66656 118.0756 81.77015 118.5577 74.28370 119.0398 61.39568 119.5220 47.64423 120.0041 34.20275 120.4862 22.09628 120.9683 12.85640 121.4504 6.856422 121.9325 2.909599 122.4147 0.4053500 122.8968 0.6153790 123.3789 0.7371900 123.8610 0.1540070 124.3431 1.702454 124.8252 3.635750 125.3074 5.816795 125.7895 8.506554 126.2716 12.19218 126.7537 17.08511 127.2358 22.55761 127.7179 28.07452 128.2001 33.94279 128.6822 40.48590 129.1643 47.68717 129.6464 55.70435 130.1285 66.20528 130.6107 79.10545 131.0928 94.98315 131.5749 115.2965 132.0570 138.8777 132.5391 164.2479 133.0212 190.9196 133.5034 220.7189 133.9855 237.1942 134.4676 241.5866 134.9497 235.0991 135.4318 214.4349 135.9139 180.9176 136.3960 143.1180 136.8782 109.8031 137.3603 81.30925 137.8424 58.90364 138.3245 45.00497 138.8066 36.70371 139.2887 31.45259 139.7709 28.89352 140.2530 28.27586 140.7351 29.08359 141.2172 31.13763 141.6993 33.82200 142.1814 36.88363 142.6636 40.52540 143.1457 44.84211 143.6278 49.47131 144.1099 55.48377 144.5920 62.97321 145.0741 71.98542 145.5563 83.55484 146.0384 98.78097 146.5205 117.8064 147.0026 138.9561 147.4847 169.9648 147.9668 197.7963 148.4490 216.1846 148.9311 223.4999 149.4132 220.6760 149.8953 207.2406 150.3774 175.5186 150.8595 148.0324 151.3417 124.8388 151.8238 106.6002 152.3059 94.24538 152.7880 88.11556 153.2701 87.14937 153.7522 88.87079 154.2344 95.69844 154.7165 102.9239 155.1986 112.6519 155.6807 122.1270 156.1628 128.3038 156.6449 129.7406 157.1271 126.4983 157.6092 118.0241 158.0913 101.0751 158.5734 83.64716 159.0555 66.82269 159.5376 51.06944 160.0198 37.61535 160.5019 27.29787 160.9840 19.96632 161.4661 14.02129 161.9482 9.793015 162.4303 6.482109 162.9125 3.667599 163.3946 1.346367 163.8767 0.4570580 164.3588 1.498680 164.8409 2.023491 165.3230 2.464096 165.8052 2.893362 166.2873 3.258062 166.7694 3.493063 167.2515 3.608799 167.7336 3.564808 168.2157 3.249102 168.6979 2.799534 169.1800 2.370483 169.6621 2.046082 170.1442 1.663158 170.6263 1.131451 171.1084 0.3901860 171.5906 0.3943960 172.0727 1.069799 172.5548 1.762392 173.0369 2.621920 173.5190 3.706066 174.0011 5.039633 174.4833 6.838406 174.9654 9.533062 175.4475 12.32831 175.9296 15.01313 176.4117 17.67211 176.8938 20.52442 177.3760 23.75352 177.8581 27.37259 178.3402 30.84953 178.8223 35.00262 179.3044 38.25975 179.7865 40.31676 180.2687 41.02828 180.7508 40.08969 181.2329 37.11745 181.7150 31.88986 182.1971 26.65281 182.6792 20.84870 183.1614 15.48701 183.6435 11.12493 184.1256 7.800047 184.6077 5.244814 185.0898 3.311279 185.5719 2.081577 186.0541 1.099239 186.5362 0.4356100 187.0183 2.4574000E-02 187.5004 0.3839530 187.9825 0.6569520 188.4646 0.7897760 188.9468 0.6506020 189.4289 0.3022860 189.9110 1.0597000E-02 190.3931 0.2151320 190.8752 0.3581730 191.3573 0.5071300 191.8395 0.6641830 192.3216 0.8352530 192.8037 0.9740090 193.2858 1.120123 193.7679 1.387577 194.2500 1.875483 194.7322 2.528843 195.2143 3.185589 195.6964 3.865364 196.1785 4.502588 196.6606 4.996737 197.1427 5.422596 197.6249 5.943239 198.1070 6.681963 198.5891 7.622538 199.0712 8.585131 199.5533 9.490131 200.0354 10.52745 200.5176 11.80797 200.9997 13.26911 201.4818 14.76962 201.9639 16.18887 202.4460 17.52369 202.9281 18.90883 203.4103 20.45143 203.8924 21.93885 204.3745 23.24143 204.8566 24.42525 205.3387 25.61828 205.8208 26.91378 206.3030 28.30153 206.7851 29.95800 207.2672 31.79206 207.7493 33.93720 208.2314 36.38110 208.7135 39.16568 209.1957 42.39664 209.6778 46.19534 210.1599 50.61709 210.6420 55.20889 211.1241 60.11447 211.6062 65.01201 212.0884 70.06694 212.5705 75.07978 213.0526 79.41849 213.5347 82.51231 214.0168 84.19156 214.4989 85.29948 214.9811 85.20638 215.4632 85.08247 215.9453 85.37462 216.4274 86.21247 216.9095 88.01761 217.3916 91.09486 217.8737 95.66172 218.3559 101.5189 218.8380 108.6113 219.3201 117.0798 219.8022 127.6334 220.2843 140.3102 220.7664 153.2520 221.2486 166.1567 221.7307 178.1877 222.2128 185.7681 222.6949 187.9027 223.1770 185.6269 223.6591 179.1887 224.1413 168.1969 224.6234 155.9898 225.1055 144.3219 225.5876 133.2098 226.0697 122.8148 226.5518 113.0071 227.0340 104.0811 227.5161 96.46496 227.9982 90.16307 228.4803 85.21830 228.9624 81.77016 229.4445 79.65586 229.9267 78.88156 230.4088 79.63891 230.8909 81.59453 231.3730 84.33741 231.8551 88.27900 232.3372 91.94013 232.8194 94.95189 233.3015 97.32105 233.7836 99.03921 234.2657 100.1207 234.7478 100.5232 235.2299 100.1624 235.7121 99.05711 236.1942 97.02990 236.6763 93.58383 237.1584 89.53864 237.6405 85.59567 238.1227 81.97385 238.6048 78.85920 239.0869 76.69353 239.5690 75.42443 240.0511 75.36754 240.5332 76.22733 241.0154 78.22713 241.4975 81.54579 241.9796 86.24393 242.4617 92.36705 242.9438 99.97262 243.4259 109.3139 243.9081 120.0800 244.3902 132.4977 244.8723 145.9194 245.3544 160.4963 245.8365 176.2708 246.3186 191.6571 246.8008 203.2853 247.2829 211.0277 247.7650 214.2343 248.2471 212.0371 248.7292 206.1752 249.2113 197.5081 249.6935 186.4906 250.1756 174.1864 250.6577 162.6078 251.1398 151.6933 251.6219 141.8839 252.1040 133.2022 252.5862 125.6507 253.0683 119.2340 253.5504 113.9799 254.0325 109.8788 254.5146 106.9705 254.9967 105.8445 255.4789 105.0539 255.9610 105.2186 256.4431 105.3696 256.9252 104.7366 257.4073 103.1215 257.8894 100.6947 258.3716 97.64606 258.8537 93.76669 259.3358 89.63235 259.8179 84.75468 260.3000 79.89745 260.7821 75.57619 261.2643 71.90277 261.7464 68.97239 262.2285 66.89826 262.7106 65.82890 263.1927 65.33412 263.6748 65.32137 264.1570 65.94042 264.6391 67.50731 265.1212 70.00609 265.6033 72.87768 266.0854 75.83910 266.5675 78.83169 267.0497 80.63577 267.5318 81.52039 268.0139 80.99404 268.4960 78.50555 268.9781 74.06499 269.4602 68.25762 269.9424 61.06719 270.4245 52.72166 270.9066 45.07947 271.3887 38.13554 271.8708 31.92178 272.3529 26.47039 272.8351 21.77056 273.3172 17.88663 273.7993 15.00954 274.2814 13.01511 274.7635 11.17752 275.2456 9.432861 275.7278 7.912674 276.2099 6.777962 276.6920 5.996046 277.1741 5.295189 277.6562 4.534313 278.1383 3.803246 278.6205 3.262228 279.1026 2.951305 279.5847 2.733187 280.0668 2.487282 280.5489 2.238001 281.0310 2.140564 281.5132 2.273447 281.9953 2.574390 282.4774 2.931986 282.9595 3.349165 283.4416 3.800358 283.9237 4.207729 284.4059 4.616362 284.8880 5.237370 285.3701 6.171383 285.8522 7.275421 286.3343 8.357380 286.8164 9.420219 287.2986 10.61794 287.7807 12.06279 288.2628 13.71384 288.7449 15.46292 289.2270 17.40760 289.7091 19.24735 290.1913 20.84983 290.6734 22.19868 291.1555 23.20582 291.6376 23.95239 292.1197 24.31317 292.6018 23.95137 293.0840 22.75064 293.5661 21.03581 294.0482 18.79886 294.5303 16.25365 295.0124 13.72237 295.4945 11.22331 295.9767 8.889183 296.4588 7.023455 296.9409 5.736584 297.4230 4.537821 297.9051 3.011755 298.3872 1.461689 298.8694 0.2876760 299.3515 0.3159960 299.8336 0.6427400 300.3157 1.108105 300.7978 1.764511 301.2799 2.254768 301.7621 2.257673 302.2442 2.123493 302.7263 2.196465 303.2084 2.572796 303.6905 2.948383 304.1726 2.961391 304.6548 2.593380 305.1369 2.309490 305.6190 2.323036 306.1011 2.375786 306.5832 2.300381 307.0653 2.082088 307.5475 1.730213 308.0296 1.211451 308.5117 0.5395150 308.9938 0.1292250 309.4759 0.7395080 309.9580 1.389584 310.4402 2.104025 310.9223 2.893734 311.4044 3.799768 311.8865 4.912552 312.3686 6.173946 312.8507 7.322496 313.3329 8.234756 313.8150 9.248039 314.2971 10.63204 314.7792 12.23043 315.2613 13.77538 315.7434 15.18854 316.2256 16.45261 316.7077 17.57212 317.1898 18.62787 317.6719 19.32348 318.1540 19.44537 318.6361 19.18682 319.1183 18.66652 319.6004 17.85204 320.0825 16.96993 320.5646 16.33097 321.0467 15.96524 321.5288 15.65377 322.0110 15.42241 322.4931 15.15908 322.9752 14.77664 323.4573 14.26253 323.9394 13.65408 324.4215 12.97372 324.9037 12.22624 325.3858 11.43188 325.8679 10.59856 326.3500 9.708893 326.8321 8.700834 327.3142 7.602505 327.7964 6.585754 328.2785 5.768921 328.7606 5.132294 329.2427 4.567690 329.7248 4.053377 330.2069 3.651335 330.6891 3.410021 331.1712 3.293161 331.6533 3.227858 332.1354 3.170088 332.6175 3.148973 333.0996 3.235996 333.5818 3.456377 334.0639 3.705120 334.5460 3.924385 335.0281 4.143785 335.5102 4.386820 335.9923 4.642456 336.4745 4.965912 336.9566 5.387962 337.4387 5.899616 337.9208 6.648016 338.4029 7.901903 338.8850 9.263754 339.3671 10.28131 339.8492 10.89725 340.3314 11.55476 340.8135 12.56222 341.2956 13.90055 341.7777 15.41675 342.2598 17.14365 342.7419 18.96779 343.2241 20.74392 343.7062 22.50529 344.1883 24.40528 344.6704 26.64383 345.1525 29.05288 345.6346 31.28827 346.1168 33.33536 346.5989 35.19054 347.0810 36.74019 347.5631 38.09269 348.0452 39.44174 348.5273 40.98579 349.0095 42.41206 349.4916 43.38420 349.9737 43.89664 350.4558 44.07108 350.9379 43.92846 351.4200 43.46051 351.9022 42.68171 352.3843 41.51868 352.8664 40.25632 353.3485 39.05099 353.8306 37.89825 354.3127 36.77625 354.7949 35.65808 355.2770 34.59807 355.7591 33.54987 356.2412 32.49589 356.7233 31.85946 357.2054 32.03248 357.6876 32.62548 358.1697 33.02181 358.6518 33.11871 359.1339 33.11811 359.6160 33.21419 360.0981 33.39424 360.5803 33.53037 361.0624 33.70792 361.5445 33.73002 362.0266 33.42941 362.5087 32.84816 362.9908 32.19087 363.4730 31.66576 363.9551 31.03677 364.4372 29.62476 364.9193 27.01941 365.4014 24.42789 365.8835 22.33446 366.3657 20.62398 366.8478 19.03644 367.3299 17.47786 367.8120 16.00520 368.2941 14.69449 368.7762 13.52638 369.2584 12.58128 369.7405 12.03952 370.2226 11.63488 370.7047 11.06732 371.1868 10.30762 371.6689 9.611471 372.1511 9.204710 372.6332 9.106739 373.1153 9.081917 373.5974 9.095694 374.0795 9.228977 374.5616 9.563915 375.0438 10.04258 375.5259 10.51096 376.0080 10.86957 376.4901 11.19120 376.9722 11.74043 377.4543 12.49720 377.9365 13.49139 378.4186 14.94384 378.9007 16.54663 379.3828 17.90054 379.8649 18.90838 380.3470 19.82925 380.8292 21.01472 381.3113 22.51636 381.7934 24.20179 382.2755 26.17561 382.7576 28.22082 383.2397 30.21422 383.7219 32.16211 384.2040 34.07751 384.6861 35.92558 385.1682 37.73440 385.6503 39.98081 386.1324 42.97789 386.6146 46.10000 387.0967 49.20216 387.5788 52.37749 388.0609 55.73948 388.5430 59.32605 389.0251 63.16383 389.5073 67.30638 389.9894 71.66732 390.4715 76.58342 390.9536 82.18299 391.4357 88.14991 391.9178 94.31805 392.4000 100.6578 392.8821 107.2709 393.3642 114.3340 393.8463 121.8842 394.3284 129.3055 394.8105 136.8832 395.2927 144.0327 395.7748 150.8691 396.2569 157.0993 396.7390 162.4318 397.2211 166.8344 397.7032 169.9986 398.1854 171.2731 398.6675 170.6900 399.1496 168.0855 399.6317 162.6780 400.1138 155.6433 400.5959 147.4769 401.0781 138.3121 401.5602 128.7395 402.0423 119.1621 402.5244 109.6280 403.0065 100.4099 403.4886 91.41405 403.9708 83.02840 404.4529 75.42730 404.9350 68.56617 405.4171 62.29840 405.8992 56.60494 406.3813 51.48681 406.8635 46.96906 407.3456 43.07553 407.8277 39.50942 408.3098 36.11541 408.7919 32.95272 409.2740 30.11369 409.7562 27.64469 410.2383 25.36465 410.7204 23.12347 411.2025 20.96764 411.6846 18.99899 412.1667 17.22524 412.6489 15.66950 413.1310 14.43847 413.6131 13.51260 414.0952 12.57993 414.5773 11.52041 415.0594 10.47546 415.5416 9.587509 416.0237 8.855452 416.5058 8.192446 416.9879 7.547253 417.4700 6.923946 417.9521 6.341986 418.4343 5.792595 418.9164 5.286573 419.3985 4.816389 419.8806 4.393572 420.3627 4.062498 420.8448 3.834465 421.3270 3.627495 421.8091 3.311914 422.2912 2.823376 422.7733 2.415545 423.2554 2.087921 423.7375 1.834267 424.2197 1.708572 424.7018 1.665798 425.1839 1.581482 425.6660 1.362118 426.1481 1.029232 426.6302 0.7169300 427.1124 0.3592800 427.5945 0.1174580 428.0766 6.9362998E-02 428.5587 0.1149650 429.0408 0.1779630 429.5229 0.2277790 430.0051 0.2331160 430.4872 0.1251790 430.9693 0.1420360 431.4514 0.3265270 431.9335 0.3145540 432.4156 0.3141800 432.8978 0.4376680 433.3799 0.6431640 433.8620 0.8128070 434.3441 0.8582920 434.8262 0.8284880 435.3083 0.8814570 435.7905 1.071444 436.2726 1.192373 436.7547 1.120215 437.2368 0.9722580 437.7189 0.8342970 438.2010 0.7203270 438.6832 0.6401230 439.1653 0.6239170 439.6474 0.6566210 440.1295 0.6501320 440.6116 0.5717920 441.0938 0.4895070 441.5759 0.4961530 442.0580 0.5537900 442.5401 0.5354780 443.0222 0.3026380 443.5043 4.9380001E-02 443.9865 5.4950002E-03 444.4686 0.1187480 444.9507 0.2418210 445.4328 0.2803850 445.9149 0.2656750 446.3970 0.2693900 446.8792 0.2997670 447.3613 0.3215040 447.8434 0.3451710 448.3255 0.3456660 448.8076 0.2943960 449.2897 0.1860070 449.7719 1.7323000E-02 450.2540 0.2406110 450.7361 0.5989150 451.2182 0.7710270 451.7003 0.6041270 452.1824 0.4484750 452.6646 0.4202600 453.1467 0.4913260 453.6288 0.6176280 454.1109 0.7802870 454.5930 0.9546720 455.0751 1.086236 455.5573 1.112578 456.0394 1.221649 456.5215 1.529379 457.0036 1.807623 457.4857 1.892207 457.9678 1.815181 458.4500 1.722150 458.9321 1.711629 459.4142 1.783442 459.8963 1.938532 460.3784 2.197904 460.8605 2.507798 461.3427 2.938152 461.8248 3.363059 462.3069 3.626054 462.7890 3.688847 463.2711 3.738567 463.7532 3.973075 464.2354 4.382475 464.7175 4.808903 465.1996 5.221191 465.6817 5.672974 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