#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:15:57 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1041 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000494.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_1000494 loop_ _publ_author_name 'Colville, A. A.' 'Staudhammer, K.' _publ_section_title ; A refinement of the structure of barite from Cow Green mine ; _journal_name_full 'American Mineralogist' _journal_page_first 1877 _journal_page_last 1880 _journal_volume 52 _journal_year 1967 _chemical_compound_source R050375 _chemical_formula_structural Ba(SO4) _chemical_formula_sum 'Ba O4 S' _chemical_name_mineral Baryte _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.884 _cell_length_b 5.458 _cell_length_c 7.153 _cell_volume 346.841 _exptl_crystal_density_diffrn 4.470 _cod_original_formula_sum 'Ba S O4' _cod_related_entry 9000159 _cod_database_code 9014007 _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 R050375.rod _rod_data_source.block 3500000 _rod_database.code 1000494 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 9014007 COD http://www.crystallography.net/cod/9014007.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 138.1546 0.0000000E+00 138.6367 0.1004870 139.1188 0.1013870 139.6010 0.7590480 140.0831 1.642204 140.5652 3.971901 141.0473 8.121452 141.5294 12.96419 142.0115 16.84820 142.4937 18.93369 142.9758 21.85855 143.4579 26.50980 143.9400 33.15472 144.4221 40.14005 144.9042 48.05286 145.3864 56.15390 145.8685 63.01140 146.3506 68.93069 146.8327 73.20801 147.3148 75.60497 147.7969 75.73724 148.2791 74.89799 148.7612 72.72278 149.2433 69.65077 149.7254 66.61455 150.2075 63.97505 150.6896 62.26207 151.1718 60.72514 151.6539 58.35976 152.1360 56.61519 152.6181 55.45888 153.1002 53.97434 153.5823 51.76117 154.0645 47.99092 154.5466 44.27865 155.0287 41.37605 155.5108 40.16615 155.9929 38.72757 156.4750 36.60062 156.9572 33.95393 157.4393 31.56992 157.9214 30.17403 158.4035 28.72014 158.8856 26.55364 159.3677 22.87795 159.8499 19.12014 160.3320 15.69202 160.8141 12.55450 161.2962 9.446289 161.7783 5.777191 162.2604 2.359993 162.7426 0.1349950 163.2247 1.026932 163.7068 1.388412 164.1889 1.563271 164.6710 1.564125 165.1531 1.538177 165.6353 1.793388 166.1174 1.981758 166.5995 1.728470 167.0816 0.6339260 167.5637 0.7492750 168.0458 2.100998 168.5280 3.404625 169.0101 4.751472 169.4922 6.240051 169.9743 7.819378 170.4564 9.410995 170.9385 10.97388 171.4207 12.57112 171.9028 14.24154 172.3849 16.02332 172.8670 17.78220 173.3491 19.33734 173.8312 20.66570 174.3134 22.15667 174.7955 23.21252 175.2776 24.12590 175.7597 25.36280 176.2418 26.94111 176.7239 28.59166 177.2061 30.19987 177.6882 31.80293 178.1703 33.41657 178.6524 34.96648 179.1345 36.58957 179.6166 38.45126 180.0988 40.47500 180.5809 42.75484 181.0630 45.37207 181.5451 48.29586 182.0272 51.43539 182.5093 54.30447 182.9915 57.41560 183.4736 62.09476 183.9557 68.62473 184.4378 76.01189 184.9199 83.06454 185.4020 89.74091 185.8842 96.74566 186.3663 105.0259 186.8484 114.0573 187.3305 121.6679 187.8126 127.7841 188.2947 132.4235 188.7769 135.8841 189.2590 138.1440 189.7411 138.4856 190.2232 136.5674 190.7053 132.3889 191.1874 125.6735 191.6696 115.8587 192.1517 104.4051 192.6338 93.70708 193.1159 83.77087 193.5980 74.32401 194.0801 65.14159 194.5623 56.28572 195.0444 48.00316 195.5265 40.25197 196.0086 33.39509 196.4907 28.01635 196.9728 24.22406 197.4550 21.02699 197.9371 17.79629 198.4192 14.52298 198.9013 11.85232 199.3834 9.903702 199.8655 8.512791 200.3477 7.332760 200.8298 6.401043 201.3119 5.536663 201.7940 4.617992 202.2761 3.638912 202.7582 2.656700 203.2404 1.591713 203.7225 0.5845450 204.2046 9.8072000E-02 204.6867 0.2463720 205.1688 0.5239600 205.6509 0.6414150 206.1331 0.5869060 206.6152 0.4329830 207.0973 0.1219900 207.5794 0.2518960 208.0615 0.3318860 208.5436 1.8482000E-02 209.0258 0.2846720 209.5079 5.7000001E-05 209.9900 1.078876 210.4721 1.502979 210.9542 0.8982510 211.4363 0.3609920 211.9185 0.9574360 212.4006 0.6738780 212.8827 0.1856350 213.3648 0.1066740 213.8469 0.1810650 214.3290 0.1501770 214.8112 2.2079000E-02 215.2933 0.2826310 215.7754 0.4268570 216.2575 0.3859250 216.7396 0.3589170 217.2217 0.4518010 217.7039 0.6572000 218.1860 1.045219 218.6681 1.807671 219.1502 2.728031 219.6323 2.880882 220.1144 1.796734 220.5966 0.6588520 221.0787 0.2905240 221.5608 1.170223 222.0429 1.621048 222.5250 1.363976 223.0071 0.6410940 223.4893 0.3543620 223.9714 0.7505650 224.4535 1.229424 224.9356 1.515514 225.4177 1.548004 225.8998 1.484688 226.3820 1.283386 226.8641 0.9794390 227.3462 0.6894340 227.8283 0.2857170 228.3104 8.0100998E-02 228.7925 0.3084110 229.2747 1.337322 229.7568 1.951115 230.2389 1.945656 230.7210 1.526836 231.2031 1.347645 231.6852 1.466198 232.1674 1.735832 232.6495 2.135818 233.1316 2.873001 233.6137 3.260593 234.0958 3.137722 234.5779 2.683083 235.0601 2.394276 235.5422 2.307331 236.0243 2.329918 236.5064 2.422958 236.9885 2.583317 237.4706 2.825047 237.9528 3.218288 238.4349 3.677364 238.9170 3.984169 239.3991 4.158516 239.8812 4.139107 240.3633 3.851883 240.8455 3.084534 241.3276 2.585785 241.8097 2.417507 242.2918 2.498634 242.7739 2.678669 243.2560 3.035755 243.7382 3.373158 244.2203 3.617489 244.7024 3.756271 245.1845 3.842171 245.6666 3.849247 246.1487 3.810211 246.6309 3.782093 247.1130 3.739975 247.5951 3.749226 248.0772 3.855732 248.5593 4.116020 249.0414 4.263107 249.5236 4.257282 250.0057 4.166279 250.4878 4.097378 250.9699 4.070850 251.4520 4.019867 251.9341 3.892616 252.4163 3.633873 252.8984 3.577492 253.3805 3.772968 253.8626 4.130760 254.3447 4.566662 254.8268 5.264717 255.3090 5.668552 255.7911 5.445076 256.2732 4.434711 256.7553 4.209736 257.2374 5.234524 257.7195 6.598061 258.2017 7.111538 258.6838 6.400108 259.1659 5.694618 259.6480 5.253616 260.1301 5.081467 260.6122 5.172428 261.0944 5.688629 261.5765 6.266235 262.0586 6.512951 262.5407 6.346432 263.0228 6.112045 263.5049 5.821106 263.9871 5.480724 264.4692 5.457733 264.9513 5.959320 265.4334 6.417431 265.9155 6.249702 266.3976 5.236282 266.8798 4.473289 267.3619 4.243439 267.8440 4.392891 268.3261 4.205780 268.8082 3.596981 269.2903 3.066322 269.7725 2.991154 270.2546 3.519695 270.7367 3.945316 271.2188 4.065315 271.7009 3.976013 272.1830 3.989761 272.6652 4.139210 273.1473 4.329208 273.6294 4.518623 274.1115 4.720127 274.5936 4.818386 275.0757 4.797813 275.5579 4.678837 276.0400 4.499821 276.5221 4.249542 277.0042 3.990250 277.4863 3.710827 277.9684 3.387741 278.4506 3.221970 278.9327 3.242985 279.4148 3.443363 279.8969 3.832119 280.3790 4.440029 280.8611 4.991161 281.3433 5.313675 281.8254 5.434120 282.3075 5.621815 282.7896 5.929943 283.2717 6.206963 283.7538 6.170223 284.2360 5.804928 284.7181 5.405434 285.2002 5.144497 285.6823 4.998714 286.1644 4.701962 286.6465 4.254143 287.1287 3.845192 287.6108 3.688221 288.0929 3.750267 288.5750 3.813309 289.0571 3.783779 289.5392 3.707436 290.0214 3.713539 290.5035 3.807007 290.9856 3.942238 291.4677 4.175652 291.9498 4.469501 292.4319 4.484341 292.9141 3.912193 293.3962 3.075550 293.8783 2.860996 294.3604 3.280113 294.8425 3.622559 295.3246 3.027931 295.8068 1.817909 296.2889 1.112415 296.7710 1.361687 297.2531 2.012672 297.7352 2.088680 298.2173 1.650082 298.6995 1.253353 299.1816 1.303833 299.6637 1.693810 300.1458 2.287247 300.6279 3.230019 301.1100 4.004040 301.5922 3.714584 302.0743 2.595604 302.5564 1.601357 303.0385 1.290737 303.5206 1.457619 304.0027 1.895679 304.4849 2.660618 304.9670 3.353863 305.4491 3.587303 305.9312 3.438740 306.4133 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332.4476 1.046040 332.9297 0.5428010 333.4119 0.3579220 333.8940 0.4300270 334.3761 0.5134890 334.8582 0.6527900 335.3403 0.7530020 335.8224 0.7479970 336.3046 0.5423010 336.7867 0.3269960 337.2688 6.2858999E-02 337.7509 0.1553730 338.2330 0.1073650 338.7151 0.3161810 339.1973 0.6600460 339.6794 0.7248080 340.1615 0.4801830 340.6436 0.2805560 341.1257 0.1062160 341.6078 4.0791001E-02 342.0900 0.3485640 342.5721 1.080601 343.0542 1.397800 343.5363 0.8540730 344.0184 0.2867660 344.5005 0.8704190 344.9827 0.8547550 345.4648 0.5624200 345.9469 0.2352910 346.4290 0.1318820 346.9111 0.5826490 347.3932 1.241196 347.8754 1.834816 348.3575 1.673454 348.8396 0.8198390 349.3217 2.1744000E-02 349.8038 0.3350110 350.2859 0.2805290 350.7681 0.2453920 351.2502 0.2843820 351.7323 0.3159900 352.2144 0.1977270 352.6965 1.6682001E-02 353.1786 0.1631660 353.6608 7.1114004E-02 354.1429 9.5135003E-02 354.6250 0.1357080 355.1071 3.8718998E-02 355.5892 0.1392520 356.0714 0.3881990 356.5535 0.6830940 357.0356 0.9914210 357.5177 1.485531 357.9998 1.839104 358.4819 1.723690 358.9641 1.205219 359.4462 0.6655200 359.9283 0.1845250 360.4104 0.1733280 360.8925 0.3316840 361.3746 0.1683430 361.8568 1.7677000E-02 362.3389 3.9822001E-02 362.8210 8.6519998E-03 363.3031 9.0443000E-02 363.7852 0.7022400 364.2673 1.238689 364.7495 1.377480 365.2316 0.9648900 365.7137 0.5948830 366.1958 0.3794290 366.6779 0.2733040 367.1600 0.2201540 367.6422 0.3774150 368.1243 0.4167180 368.6064 0.1928520 369.0885 0.3152850 369.5706 0.6364360 370.0527 0.7832030 370.5349 0.7389790 371.0170 0.4586180 371.4991 0.3567160 371.9812 0.8926320 372.4633 1.013580 372.9454 0.8156390 373.4276 0.6201170 373.9097 0.3431210 374.3918 0.2172280 374.8739 0.4488980 375.3560 1.233963 375.8381 1.433517 376.3203 0.7887920 376.8024 0.1163440 377.2845 0.3112370 377.7666 0.3448720 378.2487 0.9552080 378.7308 1.173618 379.2130 1.076199 379.6951 1.208889 380.1772 1.631840 380.6593 1.997337 381.1414 1.939152 381.6235 1.495132 382.1057 0.9911610 382.5878 0.3955270 383.0699 0.1063500 383.5520 3.7726998E-02 384.0341 0.5526050 384.5162 1.121521 384.9984 1.372299 385.4805 1.312454 385.9626 1.003494 386.4447 0.4701230 386.9268 1.5331000E-02 387.4089 0.1654470 387.8911 5.9615999E-02 388.3732 0.1311910 388.8553 0.3992730 389.3374 0.6767080 389.8195 0.9376980 390.3016 1.168430 390.7838 1.257065 391.2659 1.140289 391.7480 0.8421750 392.2301 0.3519550 392.7122 0.6532900 393.1943 1.408325 393.6765 1.410767 394.1586 0.8542140 394.6407 0.2922630 395.1228 0.2822110 395.6049 0.6460840 396.0870 0.6302190 396.5692 4.8882000E-02 397.0513 0.3204990 397.5334 0.2098880 398.0155 0.1527820 398.4976 0.4788440 398.9797 0.8753780 399.4619 1.083900 399.9440 0.9234850 400.4261 0.3887440 400.9082 0.2555580 401.3903 0.9041020 401.8724 1.558067 402.3546 1.696442 402.8367 0.9795000 403.3188 0.6535420 403.8009 1.006767 404.2830 1.698887 404.7651 1.761265 405.2473 0.9280010 405.7294 0.1913570 406.2115 2.6272001E-02 406.6936 0.2882500 407.1757 0.6982840 407.6578 1.237465 408.1400 1.791588 408.6221 2.147774 409.1042 2.309055 409.5863 2.645039 410.0684 3.355595 410.5505 4.243149 411.0327 4.785828 411.5148 4.988575 411.9969 5.237831 412.4790 5.880657 412.9611 6.796181 413.4432 7.706852 413.9254 8.613800 414.4075 9.376152 414.8896 9.520908 415.3717 9.391953 415.8538 9.803749 416.3359 11.63182 416.8181 13.85912 417.3002 15.54362 417.7823 16.69482 418.2644 17.71904 418.7465 18.78481 419.2286 19.93928 419.7108 21.17641 420.1929 22.25979 420.6750 23.74203 421.1571 25.92292 421.6392 28.68407 422.1213 31.66321 422.6035 34.89399 423.0856 38.19994 423.5677 41.43682 424.0498 44.37545 424.5319 47.96100 425.0140 52.89930 425.4962 58.25394 425.9783 63.02100 426.4604 65.80606 426.9425 70.04386 427.4246 76.49672 427.9067 84.96070 428.3889 93.45378 428.8710 101.5791 429.3531 110.4435 429.8352 120.4600 430.3173 131.1733 430.7994 144.6928 431.2816 161.1017 431.7637 180.2245 432.2458 201.5694 432.7279 225.1412 433.2100 250.7445 433.6921 278.0026 434.1743 307.4045 434.6564 340.2136 435.1385 376.8748 435.6206 415.6534 436.1027 455.8436 436.5848 497.0604 437.0670 538.2750 437.5491 579.4554 438.0312 620.4338 438.5133 660.8983 438.9954 701.3987 439.4775 743.4656 439.9597 786.9003 440.4418 832.8986 440.9239 882.0203 441.4060 934.3266 441.8881 991.5972 442.3702 1054.356 442.8524 1122.059 443.3345 1194.674 443.8166 1271.374 444.2987 1353.958 444.7808 1441.735 445.2629 1535.644 445.7451 1639.320 446.2272 1752.936 446.7093 1874.477 447.1914 2003.358 447.6735 2140.694 448.1556 2283.082 448.6378 2434.698 449.1199 2587.141 449.6020 2733.520 450.0841 2874.691 450.5662 3003.374 451.0483 3125.590 451.5305 3234.432 452.0126 3299.213 452.4947 3322.152 452.9768 3295.952 453.4589 3212.339 453.9410 3069.438 454.4232 2890.105 454.9053 2666.175 455.3874 2427.036 455.8695 2196.190 456.3516 1975.287 456.8337 1784.241 457.3159 1628.729 457.7980 1504.611 458.2801 1407.216 458.7622 1335.534 459.2443 1279.683 459.7264 1240.465 460.2086 1210.858 460.6907 1185.693 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