#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:25:46 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1081 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000523.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_1000523 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 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 R040007.rod _rod_data_source.block 3500000 _rod_database.code 1000523 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 113.3126 0.0000000E+00 113.7947 5.2184999E-02 114.2769 0.1069180 114.7590 0.1025850 115.2411 0.2962040 115.7232 1.347641 116.2053 3.129669 116.6874 5.924515 117.1695 10.28957 117.6517 16.89275 118.1338 21.90352 118.6159 23.87210 119.0980 25.10332 119.5801 27.52245 120.0622 31.55685 120.5444 36.51562 121.0265 41.49568 121.5086 46.47224 121.9907 51.94225 122.4728 58.23073 122.9549 65.02249 123.4371 71.49904 123.9192 77.36024 124.4013 82.95094 124.8834 88.93227 125.3655 95.38698 125.8476 101.1048 126.3298 104.8298 126.8119 106.3914 127.2940 108.0821 127.7761 111.7030 128.2582 114.8675 128.7404 116.9639 129.2225 119.2034 129.7046 121.4907 130.1867 121.8473 130.6688 120.6577 131.1509 117.6722 131.6331 112.2019 132.1152 105.5541 132.5973 98.95523 133.0794 93.04808 133.5615 87.45241 134.0436 80.68604 134.5258 70.47795 135.0079 61.50510 135.4900 55.03250 135.9721 50.17104 136.4542 45.29659 136.9363 39.30663 137.4184 32.30957 137.9006 26.26939 138.3827 21.17418 138.8648 16.74544 139.3469 13.00517 139.8290 9.892624 140.3111 7.025902 140.7933 3.956322 141.2754 0.8689960 141.7575 1.160805 142.2396 1.483299 142.7217 1.000229 143.2038 0.4508130 143.6860 0.2070920 144.1681 0.4904480 144.6502 0.5917210 145.1323 2.424644 145.6144 3.586159 146.0965 3.432922 146.5787 2.158951 147.0608 0.2586360 147.5429 2.702095 148.0250 5.676796 148.5071 8.164772 148.9892 10.19931 149.4714 11.91361 149.9535 13.43047 150.4356 14.76601 150.9177 15.67605 151.3998 15.39420 151.8819 15.27607 152.3641 16.08894 152.8462 17.69779 153.3283 19.27258 153.8104 19.70008 154.2925 18.15308 154.7746 17.81851 155.2568 19.34683 155.7389 21.33586 156.2210 22.87317 156.7031 23.79041 157.1852 24.59270 157.6673 26.09035 158.1495 28.95523 158.6316 31.39877 159.1137 33.42000 159.5958 35.13492 160.0779 36.29622 160.5600 36.87091 161.0422 37.47301 161.5243 39.61519 162.0064 44.31097 162.4885 48.06516 162.9706 48.88795 163.4527 48.24890 163.9349 49.21927 164.4170 53.08311 164.8991 58.82564 165.3812 64.95181 165.8633 71.73344 166.3454 78.69563 166.8276 86.07014 167.3097 93.75803 167.7918 100.6554 168.2739 106.5808 168.7560 110.7928 169.2381 112.5050 169.7203 111.2927 170.2024 108.9171 170.6845 106.9094 171.1666 105.4702 171.6487 103.1640 172.1308 99.26475 172.6130 94.45280 173.0951 88.69729 173.5772 82.01850 174.0593 75.28963 174.5414 70.07425 175.0235 67.14014 175.5057 64.23488 175.9878 60.09433 176.4699 56.07498 176.9520 53.62251 177.4341 53.47363 177.9162 54.80672 178.3984 55.03558 178.8805 52.92194 179.3626 51.19640 179.8447 50.08145 180.3268 49.56326 180.8089 49.82358 181.2911 51.04240 181.7732 52.84190 182.2553 53.00919 182.7374 49.30203 183.2195 46.44019 183.7016 45.91386 184.1838 46.83694 184.6659 47.46966 185.1480 46.65282 185.6301 44.61501 186.1122 43.82411 186.5943 45.22400 187.0765 46.60711 187.5586 46.76730 188.0407 46.09496 188.5228 45.96782 189.0049 47.38232 189.4870 50.17751 189.9692 52.78623 190.4513 55.43135 190.9334 57.72019 191.4155 59.28165 191.8976 60.14275 192.3797 60.83304 192.8619 61.76117 193.3440 62.74479 193.8261 63.32426 194.3082 63.81787 194.7903 63.64598 195.2724 61.82349 195.7546 58.09885 196.2367 54.41596 196.7188 52.68608 197.2009 51.65511 197.6830 49.56445 198.1651 45.38216 198.6473 40.18788 199.1294 35.62280 199.6115 31.47356 200.0936 28.43047 200.5757 27.84799 201.0578 28.20800 201.5400 27.50136 202.0221 24.44963 202.5042 19.84975 202.9863 16.22969 203.4684 14.45412 203.9505 12.51324 204.4327 9.098412 204.9148 5.377296 205.3969 2.952599 205.8790 2.862518 206.3611 4.584053 206.8432 5.474327 207.3254 4.759544 207.8075 4.060257 208.2896 3.774742 208.7717 3.733276 209.2538 3.662979 209.7359 3.396400 210.2181 2.948318 210.7002 2.474358 211.1823 1.689880 211.6644 1.182968 212.1465 1.418098 212.6286 1.989620 213.1108 2.183556 213.5929 1.493675 214.0750 4.6999999E-03 214.5571 1.222408 215.0392 2.440266 215.5213 3.164288 216.0035 2.941135 216.4856 2.079655 216.9677 1.245678 217.4498 0.8871690 217.9319 0.9600790 218.4140 0.8417090 218.8961 0.5548440 219.3783 9.9407002E-02 219.8604 0.8196600 220.3425 1.961105 220.8246 2.574619 221.3067 2.027588 221.7888 0.5636480 222.2710 6.8660997E-02 222.7531 0.5219840 223.2352 1.450542 223.7173 2.550938 224.1994 3.714340 224.6815 4.501785 225.1637 4.670227 225.6458 4.183361 226.1279 3.227016 226.6100 0.9120860 227.0921 1.004356 227.5742 0.7736930 228.0564 1.364956 228.5385 2.780914 229.0206 1.314587 229.5027 1.527321 229.9848 2.343628 230.4669 8.7975003E-02 230.9491 3.199429 231.4312 4.846909 231.9133 5.028191 232.3954 4.862995 232.8775 4.733826 233.3596 4.583652 233.8418 4.306698 234.3239 3.806053 234.8060 3.341702 235.2881 3.104248 235.7702 3.073215 236.2523 3.484348 236.7345 5.337948 237.2166 7.201420 237.6987 7.559093 238.1808 5.875210 238.6629 3.649734 239.1451 2.768322 239.6272 3.469257 240.1093 4.224880 240.5914 4.655617 241.0735 4.934494 241.5556 5.064945 242.0378 5.039501 242.5199 5.139423 243.0020 5.925591 243.4841 7.756939 243.9662 8.943184 244.4483 8.765343 244.9305 8.107582 245.4126 7.431713 245.8947 6.861488 246.3768 6.380184 246.8589 5.906944 247.3410 5.310169 247.8232 5.158192 248.3053 5.766556 248.7874 6.608871 249.2695 7.369144 249.7516 7.996353 250.2337 8.657856 250.7159 9.701050 251.1980 11.55141 251.6801 12.58452 252.1622 12.26665 252.6443 11.62740 253.1264 11.28772 253.6086 11.29903 254.0907 11.26417 254.5728 10.57953 255.0549 8.784241 255.5370 7.777130 256.0191 8.063858 256.5013 8.584282 256.9834 8.700371 257.4655 8.411640 257.9476 8.149349 258.4297 8.388981 258.9118 9.235199 259.3940 10.19716 259.8761 12.11255 260.3582 13.40956 260.8403 12.67265 261.3224 10.30265 261.8045 8.098492 262.2867 7.834175 262.7688 9.894829 263.2509 11.31135 263.7330 12.12354 264.2151 12.45878 264.6972 12.07681 265.1794 11.17605 265.6615 10.34036 266.1436 10.08727 266.6257 10.46090 267.1078 10.51574 267.5899 9.871021 268.0721 9.346008 268.5542 9.374184 269.0363 9.834202 269.5184 10.42132 270.0005 11.03669 270.4826 11.62074 270.9648 11.12630 271.4469 8.051178 271.9290 5.643063 272.4111 5.572010 272.8932 7.123329 273.3753 8.590324 273.8575 9.071915 274.3396 8.735340 274.8217 8.197731 275.3038 7.449120 275.7859 6.499310 276.2680 4.892200 276.7502 3.124023 277.2323 2.293064 277.7144 3.067379 278.1965 4.928391 278.6786 6.136715 279.1607 6.706055 279.6429 6.983311 280.1250 6.823830 280.6071 6.522636 281.0892 6.632263 281.5713 7.455505 282.0534 8.441898 282.5356 8.326710 283.0177 6.742661 283.4998 5.562614 283.9819 5.712948 284.4640 6.406551 284.9461 6.256821 285.4283 4.909889 285.9104 3.359417 286.3925 2.903454 286.8746 3.576740 287.3567 4.308723 287.8388 5.359886 288.3210 6.433491 288.8031 6.501972 289.2852 5.311836 289.7673 4.184177 290.2494 4.918377 290.7315 7.385471 291.2137 8.955074 291.6958 8.425404 292.1779 7.244801 292.6600 7.257645 293.1421 8.679527 293.6242 9.751808 294.1064 8.610847 294.5885 5.751648 295.0706 3.927788 295.5527 3.935543 296.0348 4.691296 296.5169 5.466175 296.9991 6.229904 297.4812 6.791851 297.9633 7.008068 298.4454 6.891247 298.9275 6.616169 299.4096 6.286182 299.8918 5.685257 300.3739 4.287014 300.8560 2.274757 301.3381 1.129852 301.8202 2.095394 302.3023 4.178619 302.7845 5.207508 303.2666 4.794060 303.7487 4.382271 304.2308 5.016014 304.7129 6.287277 305.1950 6.821335 305.6772 5.947060 306.1593 4.642223 306.6414 4.398590 307.1235 5.269314 307.6056 6.151894 308.0877 6.610104 308.5699 6.748222 309.0520 6.869789 309.5341 7.133389 310.0162 7.127209 310.4983 5.922142 310.9804 3.734909 311.4626 2.385933 311.9447 3.319359 312.4268 5.146595 312.9089 5.394096 313.3910 3.474907 313.8731 1.804180 314.3553 3.388691 314.8374 7.040520 315.3195 8.918739 315.8016 7.033440 316.2837 3.877838 316.7658 1.886971 317.2480 1.083118 317.7301 1.256927 318.2122 3.021328 318.6943 5.521301 319.1764 6.653915 319.6585 5.431377 320.1407 3.849884 320.6228 3.616787 321.1049 4.517429 321.5870 4.936779 322.0691 3.805851 322.5512 2.153118 323.0334 1.948490 323.5155 3.691044 323.9976 5.250160 324.4797 5.375156 324.9618 4.442986 325.4439 3.343071 325.9261 2.008583 326.4082 0.9980470 326.8903 1.468765 327.3724 3.446072 327.8545 4.882553 328.3366 4.675743 328.8188 3.595226 329.3009 2.816132 329.7830 2.405472 330.2651 2.321014 330.7472 2.834915 331.2293 3.769802 331.7115 4.070358 332.1936 2.792656 332.6757 1.247036 333.1578 1.140095 333.6399 2.512424 334.1220 3.438953 334.6042 2.152847 335.0863 0.5697590 335.5684 1.725357 336.0505 4.5200000E-03 336.5326 2.067009 337.0147 2.854015 337.4969 2.538857 337.9790 1.938801 338.4611 1.222023 338.9432 0.6458090 339.4253 0.8239750 339.9074 2.062916 340.3896 3.156715 340.8717 3.661049 341.3538 3.693558 341.8359 3.449890 342.3180 2.953369 342.8001 2.274883 343.2822 1.394024 343.7643 0.2604480 344.2465 0.6083600 344.7286 1.202038 345.2107 1.432884 345.6928 1.039566 346.1749 5.0000002E-04 346.6570 1.093536 347.1392 1.698551 347.6213 1.780334 348.1034 1.927444 348.5855 2.177399 349.0676 2.457058 349.5497 2.694279 350.0319 2.909954 350.5140 3.246822 350.9961 3.875977 351.4782 4.645931 351.9603 4.840435 352.4424 4.109501 352.9246 3.338211 353.4067 2.601971 353.8888 2.042412 354.3709 2.005291 354.8530 2.667328 355.3351 3.651310 355.8173 4.309807 356.2994 4.917385 356.7815 4.544109 357.2636 1.710716 357.7457 1.366943 358.2278 2.146523 358.7100 0.3404050 359.1921 1.966770 359.6742 2.467415 360.1563 0.7601010 360.6384 0.4656070 361.1205 1.307068 361.6027 1.645851 362.0848 1.053036 362.5669 0.1667820 363.0490 1.058929 363.5311 0.8672410 364.0132 0.1700100 364.4954 6.3766003E-02 364.9775 2.817646 365.4596 4.842335 365.9417 4.785805 366.4238 3.597309 366.9059 2.493690 367.3881 1.969707 367.8702 1.895149 368.3523 2.019379 368.8344 2.572742 369.3165 2.944084 369.7986 3.448555 370.2808 3.589882 370.7629 2.636158 371.2450 0.7092360 371.7271 1.108685 372.2092 1.532074 372.6913 0.2689550 373.1735 0.4443470 373.6556 2.7629999E-02 374.1377 0.3244820 374.6198 0.1104770 375.1019 0.4945760 375.5840 1.065960 376.0662 1.337193 376.5483 1.356144 377.0304 1.371662 377.5125 1.431255 377.9946 1.411915 378.4767 1.133095 378.9589 0.8505780 379.4410 0.9245190 379.9231 1.452431 380.4052 2.026058 380.8873 1.979267 381.3694 1.114460 381.8516 0.2873840 382.3337 0.7826540 382.8158 1.518368 383.2979 1.423782 383.7800 0.6287800 384.2621 0.2521860 384.7443 0.7980160 385.2264 1.009773 385.7085 0.7853390 386.1906 0.5099030 386.6727 1.295761 387.1548 0.4140660 387.6370 1.186493 388.1191 1.995613 388.6012 1.204399 389.0833 0.3410840 389.5654 1.229588 390.0475 1.436573 390.5297 1.096901 391.0118 0.4494480 391.4939 2.132542 391.9760 3.121395 392.4581 3.298092 392.9402 2.916351 393.4224 1.672852 393.9045 3.3600000E-04 394.3866 0.3459240 394.8687 1.682106 395.3508 3.727440 395.8329 3.610683 396.3151 1.906746 396.7972 0.4470560 397.2793 8.9748003E-02 397.7614 0.2999610 398.2435 0.1944730 398.7256 0.2868420 399.2078 0.3215480 399.6899 0.8777120 400.1720 2.721149 400.6541 3.939213 401.1362 4.394337 401.6183 4.369164 402.1005 3.732292 402.5826 2.695080 403.0647 1.711853 403.5468 0.7812350 404.0289 0.5064770 404.5110 2.397041 404.9932 6.826809 405.4753 9.195164 405.9574 6.654591 406.4395 2.928917 406.9216 1.879581 407.4037 3.671940 407.8859 5.742523 408.3680 6.058266 408.8501 4.796326 409.3322 4.374294 409.8143 5.198090 410.2964 6.263222 410.7786 7.493443 411.2607 8.675640 411.7428 9.396942 412.2249 9.469345 412.7070 9.241276 413.1891 9.419926 413.6713 10.57688 414.1534 11.08306 414.6355 9.950413 415.1176 8.919666 415.5997 9.589645 416.0818 11.80424 416.5640 13.94059 417.0461 14.16179 417.5282 12.40122 418.0103 11.88018 418.4924 13.64098 418.9745 15.48141 419.4567 17.37643 419.9388 19.02607 420.4209 19.65496 420.9030 18.80309 421.3851 17.77897 421.8672 19.62106 422.3494 26.09597 422.8315 30.98580 423.3136 32.83832 423.7957 33.71769 424.2778 33.97159 424.7599 34.14286 425.2421 35.79689 425.7242 41.13060 426.2063 49.61317 426.6884 55.69901 427.1705 58.04974 427.6526 60.17156 428.1348 62.83519 428.6169 66.47108 429.0990 71.83445 429.5811 79.29518 430.0632 88.10423 430.5453 97.20106 431.0275 106.5037 431.5096 117.3459 431.9917 130.2802 432.4738 144.9010 432.9559 160.3525 433.4380 176.6352 433.9202 194.5043 434.4023 216.0644 434.8844 238.9028 435.3665 258.1209 435.8486 273.0380 436.3307 287.0829 436.8129 302.2067 437.2950 318.4784 437.7771 335.6191 438.2592 352.8459 438.7413 371.8744 439.2234 393.3175 439.7056 417.2160 440.1877 443.8570 440.6698 473.5548 441.1519 505.3157 441.6340 537.9913 442.1161 571.3920 442.5983 606.2175 443.0804 643.7504 443.5625 681.7068 444.0446 718.1647 444.5267 753.3026 445.0089 789.3533 445.4910 827.4135 445.9731 867.7317 446.4552 914.3715 446.9373 969.9700 447.4194 1029.622 447.9016 1092.527 448.3837 1159.402 448.8658 1230.698 449.3479 1306.379 449.8300 1386.594 450.3121 1473.013 450.7943 1570.007 451.2764 1656.667 451.7585 1734.392 452.2406 1799.977 452.7227 1855.065 453.2048 1896.331 453.6870 1917.202 454.1691 1913.377 454.6512 1887.283 455.1333 1842.005 455.6154 1772.127 456.0975 1699.529 456.5797 1620.826 457.0618 1548.061 457.5439 1490.910 458.0260 1451.136 458.5081 1421.281 458.9902 1401.400 459.4724 1387.923 459.9545 1368.743 460.4366 1344.320 460.9187 1308.806 461.4008 1256.212 461.8829 1188.775 462.3651 1109.509 462.8472 1010.917 463.3293 908.5499 463.8114 810.8174 464.2935 718.3689 464.7756 633.3669 465.2578 556.5710 465.7399 487.7856 466.2220 428.8410 466.7041 380.6490 467.1862 336.4117 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