#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:20:21 +0300 (Thu, 24 May 2018) $ #$Revision: 653 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000185.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_1000185 loop_ _publ_author_name 'Hawthorne, F. C.' 'Ferguson, R. B.' _publ_section_title ; Anhydrous sulphates. II. Refinement of the crystal structure of anhydrite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 289 _journal_page_last 292 _journal_volume 13 _journal_year 1975 _chemical_compound_source R040012 _chemical_formula_sum 'Ca O4 S' _chemical_name_mineral Anhydrite _space_group_IT_number 63 _symmetry_space_group_name_Hall '-A 2a 2a' _symmetry_space_group_name_H-M 'A m m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 6.993 _cell_length_b 6.995 _cell_length_c 6.245 _cell_volume 305.481 _exptl_crystal_density_diffrn 2.960 _cod_original_formula_sum 'Ca S O4' _cod_database_code 9004096 _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 R040012.rod _rod_data_source.block 3500000 _rod_database.code 1000185 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 9004096 COD http://www.crystallography.net/cod/9004096.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 111.7267 0.0000000E+00 112.2088 0.3127520 112.6909 1.092964 113.1730 4.194252 113.6551 7.971779 114.1373 12.31590 114.6194 16.60802 115.1015 20.43774 115.5836 22.28250 116.0657 24.77850 116.5478 28.87296 117.0300 34.72043 117.5121 40.57796 117.9942 44.62825 118.4763 48.56178 118.9584 54.59918 119.4405 62.28882 119.9227 73.52644 120.4048 89.02295 120.8869 108.7371 121.3690 133.4088 121.8511 172.6858 122.3332 217.7714 122.8154 250.1401 123.2975 259.1098 123.7796 251.1206 124.2617 229.4687 124.7438 189.4443 125.2259 148.4368 125.7081 121.2273 126.1902 108.4254 126.6723 105.0415 127.1544 106.6545 127.6365 115.5907 128.1186 128.8288 128.6008 144.7036 129.0829 165.9420 129.5650 196.5050 130.0471 235.9401 130.5292 277.9171 131.0113 329.3462 131.4935 383.1430 131.9756 407.4673 132.4577 387.9887 132.9398 335.8980 133.4219 277.1266 133.9040 209.9511 134.3862 146.2402 134.8683 99.42115 135.3504 68.87980 135.8325 46.11208 136.3146 29.39642 136.7967 18.47504 137.2789 10.82257 137.7610 6.787369 138.2431 4.894165 138.7252 3.486748 139.2073 2.754639 139.6894 1.545090 140.1716 1.074112 140.6537 5.600304 141.1358 7.676331 141.6179 6.535614 142.1000 3.779572 142.5821 2.619057 143.0643 3.972450 143.5464 4.937225 144.0285 4.262001 144.5106 1.345863 144.9927 1.577263 145.4748 4.151833 145.9570 6.965210 146.4391 10.85655 146.9212 15.72091 147.4033 21.82524 147.8854 29.43436 148.3675 39.46330 148.8497 49.16542 149.3318 58.72099 149.8139 67.71840 150.2960 75.05489 150.7781 81.67850 151.2602 85.80637 151.7424 86.72559 152.2245 80.93280 152.7066 74.99907 153.1887 68.96540 153.6708 63.24191 154.1529 59.56256 154.6351 58.68846 155.1172 59.56384 155.5993 61.22244 156.0814 64.12486 156.5635 67.50665 157.0456 71.55630 157.5278 76.29027 158.0099 80.28711 158.4920 82.85628 158.9741 84.75826 159.4562 86.70088 159.9383 88.60472 160.4205 90.79678 160.9026 93.09942 161.3847 95.44786 161.8668 99.02581 162.3489 104.0277 162.8310 110.5303 163.3132 118.6247 163.7953 126.8553 164.2774 137.8114 164.7595 151.8790 165.2416 168.7265 165.7237 191.8865 166.2059 227.0372 166.6880 269.1396 167.1701 310.5338 167.6522 363.8579 168.1343 405.2859 168.6164 416.3073 169.0985 392.2584 169.5807 350.2602 170.0628 289.3892 170.5449 218.8370 171.0270 157.0942 171.5091 114.4810 171.9912 84.40827 172.4734 61.45053 172.9555 45.55706 173.4376 34.15588 173.9197 26.38230 174.4018 21.49567 174.8839 17.59411 175.3661 13.56491 175.8482 9.923027 176.3303 7.462288 176.8124 6.490929 177.2945 6.241699 177.7766 6.312027 178.2588 6.542068 178.7409 6.274734 179.2230 4.416145 179.7051 1.856064 180.1872 0.3744050 180.6693 0.5381850 181.1515 1.360382 181.6336 1.581322 182.1157 1.253731 182.5978 0.7505950 183.0799 0.2084660 183.5620 0.3247070 184.0442 0.7139360 184.5263 0.9374770 185.0084 1.014488 185.4905 1.019539 185.9726 0.9452820 186.4547 0.7028810 186.9369 7.3654003E-02 187.4190 1.169113 187.9011 1.578979 188.3832 0.8637470 188.8653 0.4310230 189.3474 1.065529 189.8296 1.026291 190.3117 0.8652340 190.7938 1.229057 191.2759 1.999886 191.7580 2.218803 192.2401 1.546570 192.7223 0.2525790 193.2044 1.060463 193.6865 2.460533 194.1686 3.443398 194.6507 3.190948 195.1328 1.779808 195.6150 0.9583820 196.0971 1.388527 196.5792 2.660080 197.0613 2.996742 197.5434 2.210228 198.0255 1.302330 198.5077 1.440758 198.9898 2.831062 199.4719 3.598633 199.9540 2.995552 200.4361 1.340401 200.9182 0.9907300 201.4004 2.287704 201.8825 4.035080 202.3646 5.086578 202.8467 5.289658 203.3288 5.162315 203.8109 4.623940 204.2931 3.801292 204.7752 3.888527 205.2573 5.096344 205.7394 6.704483 206.2215 8.011963 206.7036 8.975800 207.1858 9.777977 207.6679 10.30319 208.1500 10.60706 208.6321 11.62945 209.1142 13.53075 209.5963 15.84691 210.0785 18.31910 210.5606 21.21722 211.0427 23.13172 211.5248 23.28629 212.0069 21.75188 212.4890 21.83839 212.9712 24.09024 213.4533 27.13220 213.9354 29.33713 214.4175 30.34381 214.8996 31.70786 215.3817 34.07882 215.8639 37.44182 216.3460 39.57467 216.8281 39.89722 217.3102 39.76271 217.7923 40.65855 218.2744 42.82131 218.7565 45.45307 219.2387 48.48373 219.7208 51.95850 220.2029 54.94333 220.6850 57.13619 221.1671 59.16584 221.6492 61.71136 222.1314 65.00262 222.6135 68.34645 223.0956 71.54963 223.5777 74.65498 224.0598 77.61185 224.5419 80.22977 225.0241 82.92675 225.5062 86.31661 225.9883 90.88289 226.4704 95.07153 226.9525 98.42841 227.4346 100.9715 227.9168 103.3118 228.3989 105.1807 228.8810 107.1287 229.3631 109.8466 229.8452 114.1693 230.3273 117.6829 230.8095 119.9781 231.2916 121.0543 231.7737 120.9010 232.2558 119.0930 232.7379 116.4848 233.2200 114.1944 233.7022 113.5287 234.1843 110.5725 234.6664 103.8657 235.1485 93.40686 235.6306 84.06814 236.1127 75.97324 236.5949 68.75525 237.0770 62.02704 237.5591 55.70045 238.0412 49.97032 238.5233 45.12890 239.0054 41.18134 239.4876 37.11766 239.9697 32.51858 240.4518 28.17112 240.9339 24.81292 241.4160 22.85039 241.8981 21.08658 242.3803 19.42766 242.8624 17.87044 243.3445 16.18487 243.8266 14.21327 244.3087 12.29826 244.7908 10.72148 245.2730 9.434555 245.7551 8.550354 246.2372 8.068527 246.7193 7.933472 247.2014 8.167603 247.6835 9.284134 248.1657 10.24201 248.6478 10.06490 249.1299 7.929710 249.6120 6.442909 250.0941 6.272903 250.5762 7.236572 251.0584 7.480812 251.5405 6.617668 252.0226 5.463257 252.5047 4.551033 252.9868 3.845253 253.4689 3.394791 253.9511 3.359482 254.4332 3.662720 254.9153 3.732178 255.3974 3.429619 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282.3959 0.6497730 282.8781 0.4996490 283.3602 0.3146670 283.8423 9.8885000E-02 284.3244 5.7700999E-02 284.8065 0.1209260 285.2886 0.2299730 285.7708 0.5216520 286.2529 0.9868010 286.7350 1.505806 287.2171 2.196083 287.6992 2.827156 288.1813 2.462410 288.6635 1.028160 289.1456 0.1681750 289.6277 0.3183140 290.1098 2.176132 290.5919 3.194771 291.0740 2.838829 291.5562 1.767059 292.0383 1.224640 292.5204 1.189178 293.0025 1.303535 293.4846 1.219376 293.9667 1.057846 294.4489 1.378784 294.9310 2.384972 295.4131 3.438255 295.8952 3.347595 296.3773 2.317795 296.8594 1.588120 297.3416 2.280586 297.8237 3.733421 298.3058 4.302055 298.7879 3.747963 299.2700 2.935280 299.7521 2.975128 300.2343 3.628143 300.7164 4.118912 301.1985 3.807114 301.6806 3.215599 302.1627 3.301468 302.6448 4.140152 303.1270 4.977737 303.6091 4.949463 304.0912 4.383858 304.5733 3.953606 305.0554 4.232651 305.5375 4.699707 306.0197 4.590256 306.5018 3.942383 306.9839 3.438492 307.4660 3.890198 307.9481 4.738976 308.4302 5.160133 308.9124 4.594032 309.3945 3.831497 309.8766 3.516953 310.3587 3.598274 310.8408 3.742393 311.3229 3.734680 311.8051 3.765640 312.2872 4.060265 312.7693 4.892815 313.2514 5.625877 313.7335 5.815819 314.2156 5.618279 314.6978 5.429802 315.1799 5.496300 315.6620 5.587372 316.1441 5.494148 316.6262 5.061417 317.1083 4.765564 317.5905 4.943230 318.0726 5.397812 318.5547 5.797592 319.0368 5.792984 319.5189 5.725479 320.0010 5.659470 320.4832 5.642349 320.9653 6.042015 321.4474 7.694481 321.9295 9.571518 322.4116 10.47044 322.8937 9.367165 323.3759 7.990761 323.8580 6.799591 324.3401 5.838348 324.8222 4.854622 325.3043 3.001381 325.7864 1.593910 326.2686 1.646027 326.7507 5.600731 327.2328 8.422943 327.7149 8.956070 328.1970 7.421173 328.6791 6.386780 329.1613 6.073181 329.6434 6.122284 330.1255 6.386284 330.6076 7.481499 331.0897 7.885201 331.5718 7.220314 332.0540 5.854538 332.5361 4.824158 333.0182 4.174408 333.5003 3.789757 333.9824 3.673523 334.4645 3.953911 334.9467 4.079506 335.4288 3.866623 335.9109 3.629570 336.3930 3.967934 336.8751 5.226021 337.3572 6.255341 337.8394 6.631294 338.3215 6.310028 338.8036 6.375610 339.2857 7.175804 339.7678 7.749306 340.2499 6.665054 340.7320 3.503464 341.2141 1.331459 341.6963 1.064453 342.1784 2.304886 342.6605 3.392761 343.1426 4.386314 343.6247 4.906685 344.1068 4.354752 344.5890 2.795372 345.0711 1.660576 345.5532 1.247231 346.0353 1.254768 346.5174 1.111336 346.9995 0.8121720 347.4817 0.4656300 347.9638 5.9319001E-02 348.4459 0.3602600 348.9280 0.5422290 349.4101 0.4055790 349.8922 0.2949220 350.3744 0.8915940 350.8565 1.971291 351.3386 2.668602 351.8207 2.303307 352.3028 1.380989 352.7849 0.6519470 353.2671 0.1193700 353.7492 0.1889270 354.2313 0.1036300 354.7134 0.2015610 355.1955 0.4167860 355.6776 0.3976140 356.1598 0.2852940 356.6419 0.1924970 357.1240 0.1159290 357.6061 4.1168001E-02 358.0882 0.1520460 358.5703 0.2972410 359.0525 0.1953740 359.5346 0.3147960 360.0167 0.8375090 360.4988 1.297447 360.9809 1.604820 361.4630 1.553291 361.9452 0.6355210 362.4273 0.3460080 362.9094 0.9383850 363.3915 1.040428 363.8736 0.9828260 364.3557 0.6791920 364.8379 0.3351210 365.3200 0.1927570 365.8021 0.6807330 366.2842 1.008888 366.7663 0.7601010 367.2484 7.8697003E-02 367.7306 0.4643330 368.2127 5.3925000E-02 368.6948 0.8611450 369.1769 1.557053 369.6590 2.572960 370.1411 2.922272 370.6233 2.200195 371.1054 0.7240220 371.5875 0.3050310 372.0696 0.6647870 372.5517 0.8369220 373.0338 1.006592 373.5160 1.174255 373.9981 1.330093 374.4802 1.428139 374.9623 1.552345 375.4444 1.964050 375.9265 2.985542 376.4087 3.375420 376.8908 2.537773 377.3729 0.5273360 377.8550 0.7981800 378.3371 1.282631 378.8192 1.465622 379.3014 2.041061 379.7835 3.066261 380.2656 3.190331 380.7477 1.765572 381.2298 0.3556980 381.7119 0.7700200 382.1941 0.5600970 382.6762 1.861511 383.1583 1.529129 383.6404 8.1428997E-02 384.1225 0.2714460 384.6046 0.8644940 385.0868 2.477791 385.5689 3.587646 386.0510 4.171196 386.5331 4.174019 387.0152 2.725945 387.4973 1.035545 387.9795 1.119957 388.4616 2.996986 388.9437 5.026222 389.4258 5.979294 389.9079 6.278503 390.3900 6.453735 390.8722 6.244324 391.3543 6.475861 391.8364 8.051155 392.3185 10.65080 392.8006 13.15034 393.2827 13.96675 393.7649 15.15456 394.2470 18.01204 394.7291 22.64793 395.2112 29.24873 395.6933 35.63823 396.1754 44.50049 396.6576 59.85196 397.1397 84.24465 397.6218 113.7565 398.1039 150.1505 398.5860 194.5374 399.0681 231.9577 399.5503 261.7465 400.0324 283.5917 400.5145 296.9180 400.9966 294.0016 401.4787 293.5540 401.9608 297.0048 402.4430 303.8474 402.9251 312.1745 403.4072 322.1071 403.8893 333.3930 404.3714 345.7791 404.8535 359.2527 405.3357 374.0728 405.8178 389.9100 406.2999 407.2543 406.7820 426.7033 407.2641 448.2805 407.7462 471.6845 408.2284 495.6622 408.7105 521.0881 409.1926 553.3629 409.6747 591.9500 410.1568 641.8149 410.6389 703.5385 411.1211 778.4139 411.6032 879.1602 412.0853 1012.558 412.5674 1164.228 413.0495 1319.891 413.5316 1480.237 414.0138 1643.872 414.4959 1806.628 414.9780 1975.800 415.4601 2197.429 415.9422 2484.474 416.4243 2679.890 416.9065 2661.847 417.3886 2469.649 417.8707 2158.453 418.3528 1613.559 418.8349 1082.722 419.3170 712.9186 419.7992 485.3546 420.2813 326.7896 420.7634 231.2775 421.2455 170.1199 421.7276 126.3817 422.2097 101.3787 422.6919 82.76399 423.1740 69.77226 423.6561 60.65311 424.1382 52.38995 424.6203 43.86374 425.1024 37.04160 425.5846 32.95844 426.0667 31.85289 426.5488 30.14157 427.0309 27.35577 427.5130 24.34190 427.9951 21.66318 428.4773 19.39929 428.9594 17.29724 429.4415 15.31131 429.9236 13.46996 430.4057 11.81047 430.8878 10.33226 431.3700 9.076004 431.8521 8.161423 432.3342 7.593002 432.8163 6.629990 433.2984 5.086884 433.7805 3.677963 434.2627 3.701279 434.7448 5.035233 435.2269 5.635727 435.7090 4.483780 436.1911 2.582260 436.6732 2.115967 437.1554 2.929337 437.6375 3.801071 438.1196 3.819504 438.6017 3.391632 439.0838 3.171997 439.5659 3.255783 440.0480 3.452835 440.5302 3.622833 441.0123 3.735718 441.4944 3.741287 441.9765 3.344391 442.4586 3.064713 442.9407 3.469589 443.4229 4.429062 443.9050 4.892624 444.3871 3.661545 444.8692 2.289581 445.3513 1.848465 445.8334 3.093079 446.3156 4.225128 446.7977 4.937836 447.2798 5.330872 447.7619 5.568756 448.2440 5.630676 448.7261 5.567551 449.2083 5.380890 449.6904 5.068558 450.1725 4.613693 450.6546 3.689880 451.1367 3.034027 451.6188 3.379333 452.1010 5.216003 452.5831 6.297424 453.0652 6.104935 453.5473 5.378891 454.0294 6.023514 454.5115 8.245911 454.9937 10.18237 455.4758 10.76550 455.9579 10.28313 456.4400 10.48672 456.9221 11.44699 457.4042 12.44011 457.8864 12.65210 458.3685 12.31897 458.8506 12.08301 459.3327 11.95613 459.8148 12.24283 460.2969 13.63779 460.7791 15.83713 461.2612 17.79124 461.7433 18.62741 462.2254 19.14987 462.7075 20.05984 463.1896 21.45822 463.6718 22.89684 464.1539 24.07957 464.6360 25.20811 465.1181 26.46295 465.6002 27.46819 466.0823 29.06667 466.5645 31.97379 467.0466 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