#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:52:00 +0300 (Thu, 07 Jun 2018) $ #$Revision: 973 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000433.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_1000433 loop_ _publ_author_name 'Jacobsen, S. D.' 'Smyth, J. R.' 'Swope, R. J.' 'Downs, R. T.' _publ_section_title ; Rigid-body character of the SO4 groups in celestine, anglesite and barite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1053 _journal_page_last 1060 _journal_volume 36 _journal_year 1998 _chemical_compound_source R040007 _chemical_formula_sum 'O4 S Sr' _chemical_name_mineral Celestine _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2c 2ab' _space_group_name_H-M_alt 'P b n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.8671 _cell_length_b 8.3545 _cell_length_c 5.3458 _cell_volume 306.695 _exptl_crystal_density_diffrn 3.978 _cod_original_formula_sum 'Sr S O4' _cod_database_code 9004483 _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 R040007.rod _rod_data_source.block 3500000 _rod_database.code 1000433 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 9004483 COD http://www.crystallography.net/cod/9004483.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 114.6194 0.0000000E+00 115.1015 0.1706310 115.5836 1.8813999E-02 116.0657 3.4423999E-02 116.5478 0.2325210 117.0300 0.7365570 117.5121 1.342010 117.9942 1.677620 118.4763 2.117599 118.9584 3.145378 119.4405 5.077438 119.9227 7.558350 120.4048 10.36039 120.8869 13.46658 121.3690 16.89558 121.8511 21.18703 122.3332 25.84988 122.8154 29.84295 123.2975 32.14127 123.7796 33.71283 124.2617 35.42467 124.7438 37.16905 125.2259 39.58282 125.7081 44.23990 126.1902 50.42950 126.6723 54.80508 127.1544 54.77615 127.6365 52.54568 128.1186 51.26175 128.6008 52.13570 129.0829 53.91530 129.5650 54.52930 130.0471 54.06161 130.5292 52.89677 131.0113 51.11613 131.4935 48.77728 131.9756 46.06002 132.4577 42.91767 132.9398 39.47733 133.4219 36.24706 133.9040 33.24010 134.3862 30.17052 134.8683 26.48233 135.3504 22.17579 135.8325 18.58489 136.3146 16.19565 136.7967 14.93266 137.2789 14.21398 137.7610 14.29408 138.2431 14.30619 138.7252 12.80645 139.2073 9.424141 139.6894 6.323547 140.1716 4.382339 140.6537 3.774734 141.1358 2.837051 141.6179 1.362366 142.1000 0.2600630 142.5821 1.281532 143.0643 1.622574 143.5464 1.574097 144.0285 1.215141 144.5106 0.4125290 144.9927 0.3557660 145.4748 1.135376 145.9570 1.872566 146.4391 2.367493 146.9212 2.487701 147.4033 2.535126 147.8854 2.650467 148.3675 2.934914 148.8497 3.121986 149.3318 3.097267 149.8139 2.932648 150.2960 2.999901 150.7781 3.489662 151.2602 4.069763 151.7424 4.558197 152.2245 4.567337 152.7066 4.921150 153.1887 6.027702 153.6708 7.769928 154.1529 8.799866 154.6351 8.258904 155.1172 7.437355 155.5993 7.199692 156.0814 8.132019 156.5635 9.145378 157.0456 10.26909 157.5278 11.48571 158.0099 12.01284 158.4920 11.14194 158.9741 9.770203 159.4562 8.692368 159.9383 8.078049 160.4205 7.798134 160.9026 7.855507 161.3847 8.257431 161.8668 8.827866 162.3489 9.495232 162.8310 10.30091 163.3132 11.29301 163.7953 12.12807 164.2774 13.43572 164.7595 15.86475 165.2416 19.74442 165.7237 23.27094 166.2059 24.95488 166.6880 25.44944 167.1701 26.12324 167.6522 27.64205 168.1343 29.37260 168.6164 31.25485 169.0985 33.21004 169.5807 34.88875 170.0628 36.52856 170.5449 37.68549 171.0270 37.98245 171.5091 36.73167 171.9912 34.83740 172.4734 32.99753 172.9555 31.54926 173.4376 30.14149 173.9197 28.31662 174.4018 26.29862 174.8839 24.67455 175.3661 23.87594 175.8482 23.68269 176.3303 23.83315 176.8124 24.35866 177.2945 25.00077 177.7766 25.49935 178.2588 25.91072 178.7409 26.38951 179.2230 27.08705 179.7051 27.90473 180.1872 28.67345 180.6693 29.45844 181.1515 30.13952 181.6336 30.47113 182.1157 30.48573 182.5978 30.43939 183.0799 30.50600 183.5620 30.65263 184.0442 30.79718 184.5263 30.95140 185.0084 31.06954 185.4905 30.80057 185.9726 30.18290 186.4547 30.09554 186.9369 31.58555 187.4190 34.29740 187.9011 36.66879 188.3832 38.30643 188.8653 39.52606 189.3474 41.04254 189.8296 42.88000 190.3117 44.73897 190.7938 46.13497 191.2759 47.18916 191.7580 48.99777 192.2401 52.31374 192.7223 56.29615 193.2044 58.17409 193.6865 57.73866 194.1686 56.95052 194.6507 58.08519 195.1328 61.00769 195.6150 62.59641 196.0971 61.74832 196.5792 59.09018 197.0613 56.96769 197.5434 55.40306 198.0255 54.29039 198.5077 53.97377 198.9898 54.52070 199.4719 54.05410 199.9540 51.96937 200.4361 48.49175 200.9182 44.77508 201.4004 40.79053 201.8825 36.78828 202.3646 32.89158 202.8467 29.06549 203.3288 25.76844 203.8109 23.20519 204.2931 21.31105 204.7752 19.57310 205.2573 18.04652 205.7394 16.54577 206.2215 14.79221 206.7036 12.70049 207.1858 10.87524 207.6679 9.547359 208.1500 8.677475 208.6321 7.578136 209.1142 6.053391 209.5963 4.665051 210.0785 4.171936 210.5606 4.892616 211.0427 5.319286 211.5248 5.017723 212.0069 4.008102 212.4890 3.128323 212.9712 2.363571 213.4533 1.743828 213.9354 1.368816 214.4175 1.362148 214.8996 1.199394 215.3817 0.6615260 215.8639 0.2539440 216.3460 0.8340230 216.8281 1.096989 217.3102 0.9932210 217.7923 0.2858810 218.2744 1.518208 218.7565 2.625881 219.2387 2.346466 219.7208 0.6334500 220.2029 0.2511750 220.6850 7.0952997E-02 221.1671 0.7747500 221.6492 0.8930630 222.1314 6.7401998E-02 222.6135 0.5100780 223.0956 0.4487760 223.5777 0.2895890 224.0598 0.5993190 224.5419 0.1817670 225.0241 0.3307040 225.5062 0.1543270 225.9883 1.279064 226.4704 2.185898 226.9525 2.006771 227.4346 0.6764070 227.9168 0.2932240 228.3989 0.8585820 228.8810 1.107414 229.3631 1.109581 229.8452 0.8219530 230.3273 0.3503880 230.8095 0.4606670 231.2916 1.647995 231.7737 2.039654 232.2558 1.203106 232.7379 2.0550000E-02 233.2200 0.6187970 233.7022 0.5340540 234.1843 0.2442280 234.6664 0.2984160 235.1485 1.100574 235.6306 1.336147 236.1127 0.6057430 236.5949 0.2816580 237.0770 0.5183940 237.5591 0.3155820 238.0412 0.9791720 238.5233 1.173115 239.0054 0.8958020 239.4876 0.8369670 239.9697 1.083237 240.4518 1.453651 240.9339 1.830048 241.4160 2.369125 241.8981 2.605396 242.3803 2.310295 242.8624 1.504036 243.3445 1.040165 243.8266 0.9977000 244.3087 1.204159 244.7908 1.548397 245.2730 2.143105 245.7551 2.653088 246.2372 3.057686 246.7193 3.355385 247.2014 3.418663 247.6835 2.996548 248.1657 2.610733 248.6478 2.746452 249.1299 3.875004 249.6120 4.471851 250.0941 4.125977 250.5762 2.998047 251.0584 2.408913 251.5405 2.604923 252.0226 3.027008 252.5047 3.262981 252.9868 3.170578 253.4689 3.222569 253.9511 3.596207 254.4332 4.183495 254.9153 4.280323 255.3974 3.540264 255.8795 2.841450 256.3616 2.767971 256.8438 3.547115 257.3259 4.408630 257.8080 5.565800 258.2901 6.743000 258.7722 6.712467 259.2543 4.700504 259.7365 2.778492 260.2186 2.161686 260.7007 3.353348 261.1828 4.386505 261.6649 5.260185 262.1470 5.872723 262.6292 5.798840 263.1113 4.607147 263.5934 3.604542 264.0755 3.597675 264.5576 5.019981 265.0397 5.854420 265.5219 5.906384 266.0040 5.446968 266.4861 5.072655 266.9682 4.797119 267.4503 4.601551 267.9324 4.469662 268.4146 4.421535 268.8967 4.375599 269.3788 4.242081 269.8609 4.204044 270.3430 4.808952 270.8251 6.400475 271.3073 7.449730 271.7894 7.008492 272.2715 4.851700 272.7536 3.773621 273.2357 4.097500 273.7178 4.998486 274.2000 5.267616 274.6821 4.782307 275.1642 4.334843 275.6463 4.323936 276.1284 4.765881 276.6105 4.718136 277.0927 4.004021 277.5748 3.143005 278.0569 2.771202 278.5390 2.992588 279.0211 3.451294 279.5032 4.132992 279.9854 5.002323 280.4675 5.446583 280.9496 5.407887 281.4317 5.225658 281.9138 5.173691 282.3959 5.236225 282.8781 5.011806 283.3602 4.253231 283.8423 3.237663 284.3244 3.031872 284.8065 3.713261 285.2886 4.692780 285.7708 5.615879 286.2529 6.454182 286.7350 6.600353 287.2171 5.632309 287.6992 4.096455 288.1813 3.562408 288.6635 4.085632 289.1456 5.013222 289.6277 6.149624 290.1098 7.367714 290.5919 7.756653 291.0740 6.994202 291.5562 5.672226 292.0383 4.792099 292.5204 4.351162 293.0025 4.159538 293.4846 4.260571 293.9667 4.497978 294.4489 4.293262 294.9310 3.498314 295.4131 2.641609 295.8952 2.468750 296.3773 2.870403 296.8594 3.228706 297.3416 3.355835 297.8237 3.256584 298.3058 2.767944 298.7879 1.767662 299.2700 0.9166220 299.7521 1.236210 300.2343 2.410446 300.7164 3.417488 301.1985 3.679089 301.6806 3.590931 302.1627 3.641968 302.6448 3.835129 303.1270 3.824116 303.6091 2.936806 304.0912 1.681252 304.5733 1.011997 305.0554 1.849030 305.5375 3.183422 306.0197 3.927311 306.5018 4.103035 306.9839 4.101620 307.4660 4.366917 307.9481 4.586620 308.4302 4.276543 308.9124 2.643837 309.3945 1.072964 309.8766 0.9558260 310.3587 2.060478 310.8408 3.000046 311.3229 2.808384 311.8051 2.191360 312.2872 1.890228 312.7693 2.276279 313.2514 2.669357 313.7335 2.662334 314.2156 2.356682 314.6978 2.049496 315.1799 1.645626 315.6620 1.443233 316.1441 1.731441 316.6262 2.831074 317.1083 3.738220 317.5905 3.941566 318.0726 3.656864 318.5547 3.276463 319.0368 2.736622 319.5189 2.339184 320.0010 2.270443 320.4832 2.596222 320.9653 2.944546 321.4474 3.397366 321.9295 3.765701 322.4116 3.829315 322.8937 3.321175 323.3759 2.722111 323.8580 1.964176 324.3401 1.005329 324.8222 0.6616820 325.3043 1.931141 325.7864 3.402618 326.2686 4.011894 326.7507 2.610130 327.2328 1.458900 327.7149 0.8978460 328.1970 0.9160040 328.6791 1.018147 329.1613 1.207249 329.6434 1.465420 330.1255 1.791912 330.6076 2.388229 331.0897 2.758644 331.5718 2.890919 332.0540 2.789257 332.5361 2.432892 333.0182 1.412411 333.5003 0.6786000 333.9824 0.6939010 334.4645 1.818108 334.9467 2.633755 335.4288 3.219963 335.9109 3.435616 336.3930 2.854958 336.8751 0.8754040 337.3572 0.4723700 337.8394 0.3301390 338.3215 1.397209 338.8036 2.257469 339.2857 1.979252 339.7678 1.305794 340.2499 1.097816 340.7320 1.475731 341.2141 1.601696 341.6963 1.204758 342.1784 0.4167710 342.6605 0.1933940 343.1426 0.6323700 343.6247 0.8517570 344.1068 0.7728650 344.5890 0.4064670 345.0711 0.1278460 345.5532 0.9011040 346.0353 1.699688 346.5174 2.025642 346.9995 1.886024 347.4817 1.612186 347.9638 1.275043 348.4459 0.9482880 348.9280 1.003372 349.4101 1.556129 349.8922 2.112946 350.3744 1.896610 350.8565 1.090042 351.3386 0.3993000 351.8207 0.2901950 352.3028 0.4681780 352.7849 0.3225940 353.2671 0.1639140 353.7492 0.3986630 354.2313 0.5847130 354.7134 2.112164 355.1955 2.967979 355.6776 2.088486 356.1598 0.9856450 356.6419 1.491890 357.1240 3.245209 357.6061 4.336304 358.0882 2.858166 358.5703 0.4908680 359.0525 1.106419 359.5346 1.437313 360.0167 1.227264 360.4988 0.5100670 360.9809 0.4468990 361.4630 1.047283 361.9452 0.5420340 362.4273 2.5257001E-02 362.9094 7.3119998E-02 363.3915 1.110832 363.8736 1.856079 364.3557 1.583317 364.8379 0.9038160 365.3200 0.5323830 365.8021 1.179386 366.2842 1.612389 366.7663 1.175934 367.2484 0.1616330 367.7306 0.7369080 368.2127 0.6922150 368.6948 2.303745 369.1769 2.900372 369.6590 0.9561200 370.1411 0.1621280 370.6233 0.2332270 371.1054 1.652134 371.5875 2.203205 372.0696 1.229275 372.5517 0.1790620 373.0338 0.3109700 373.5160 6.0665000E-02 373.9981 9.8240003E-02 374.4802 0.4197310 374.9623 1.094849 375.4444 1.217793 375.9265 0.5531500 376.4087 5.5699999E-04 376.8908 0.1157840 377.3729 0.1858370 377.8550 0.2081180 378.3371 0.1473270 378.8192 0.5189020 379.3014 0.4928280 379.7835 4.7915999E-02 380.2656 0.3338170 380.7477 0.6026460 381.2298 0.7160720 381.7119 0.3910330 382.1941 0.3780480 382.6762 0.9029460 383.1583 0.4251590 383.6404 0.7415050 384.1225 1.259724 384.6046 0.9258840 385.0868 0.2096520 385.5689 0.5017170 386.0510 1.150558 386.5331 1.515293 387.0152 1.165291 387.4973 0.6075400 387.9795 0.7586140 388.4616 1.623993 388.9437 2.276356 389.4258 1.677681 389.9079 0.4947780 390.3900 0.3107870 390.8722 0.3185200 391.3543 1.1631000E-02 391.8364 0.3336520 392.3185 0.7327730 392.8006 1.230515 393.2827 2.241386 393.7649 3.108536 394.2470 3.279022 394.7291 2.408512 395.2112 1.496067 395.6933 0.7822760 396.1754 0.4071460 396.6576 0.4679070 397.1397 1.500565 397.6218 2.498772 398.1039 3.143913 398.5860 3.401283 399.0681 3.539116 399.5503 3.466377 400.0324 3.347992 400.5145 3.293152 400.9966 3.615120 401.4787 3.567184 401.9608 2.771919 402.4430 1.571655 402.9251 1.316902 403.4072 2.603844 403.8893 3.869583 404.3714 4.327454 404.8535 3.684914 405.3357 3.549286 405.8178 4.201012 406.2999 4.987488 406.7820 4.767006 407.2641 3.285721 407.7462 2.274933 408.2284 2.350342 408.7105 3.315338 409.1926 4.263306 409.6747 5.203072 410.1568 6.060455 410.6389 6.713066 411.1211 7.178337 411.6032 7.796677 412.0853 8.831131 412.5674 9.736099 413.0495 9.393593 413.5316 8.084084 414.0138 7.239738 414.4959 8.111320 414.9780 9.768387 415.4601 10.76332 415.9422 10.99703 416.4243 11.05952 416.9065 11.21391 417.3886 11.52187 417.8707 12.03675 418.3528 13.17599 418.8349 14.18272 419.3170 14.23505 419.7992 13.59476 420.2813 13.47188 420.7634 15.01944 421.2455 16.86147 421.7276 18.03859 422.2097 18.11090 422.6919 18.24326 423.1740 18.55592 423.6561 19.14328 424.1382 20.16193 424.6203 21.72472 425.1024 23.59876 425.5846 25.95576 426.0667 28.91007 426.5488 31.22753 427.0309 32.36221 427.5130 33.36639 427.9951 34.89566 428.4773 36.80059 428.9594 39.62415 429.4415 43.58806 429.9236 48.38619 430.4057 53.27409 430.8878 58.06343 431.3700 63.41313 431.8521 69.33038 432.3342 75.79926 432.8163 84.26093 433.2984 95.00344 433.7805 106.9061 434.2627 118.5893 434.7448 130.1295 435.2269 142.4894 435.7090 156.3015 436.1911 170.9338 436.6732 184.6930 437.1554 197.8062 437.6375 211.6751 438.1196 227.8397 438.6017 245.1777 439.0838 261.4381 439.5659 276.0655 440.0480 291.6957 440.5302 310.3159 441.0123 331.6406 441.4944 355.1693 441.9765 381.2224 442.4586 409.0249 442.9407 438.7366 443.4229 469.9025 443.9050 501.3575 444.3871 531.0730 444.8692 561.5375 445.3513 594.2628 445.8334 629.6003 446.3156 667.1780 446.7977 705.0807 447.2798 745.2388 447.7619 791.0320 448.2440 844.5022 448.7261 901.3785 449.2083 961.1428 449.6904 1024.258 450.1725 1086.519 450.6546 1148.888 451.1367 1208.327 451.6188 1263.304 452.1010 1315.915 452.5831 1357.833 453.0652 1389.048 453.5473 1409.458 454.0294 1420.044 454.5115 1421.100 454.9937 1409.566 455.4758 1378.395 455.9579 1331.881 456.4400 1292.302 456.9221 1259.184 457.4042 1234.057 457.8864 1219.824 458.3685 1214.695 458.8506 1214.258 459.3327 1221.064 459.8148 1225.916 460.2969 1223.710 460.7791 1211.802 461.2612 1181.365 461.7433 1122.431 462.2254 1046.017 462.7075 958.8563 463.1896 859.8409 463.6718 761.9554 464.1539 668.9618 464.6360 582.2513 465.1181 504.8504 465.6002 439.1176 466.0823 380.9274 466.5645 330.4020 467.0466 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