#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:33:25 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1144 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000565.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_1000565 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 R040036 _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 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 R040036.rod _rod_data_source.block 3500000 _rod_database.code 1000565 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 118.6159 0.0000000E+00 119.0980 6.1707001E-02 119.5801 0.7299800 120.0622 2.607788 120.5444 5.332458 121.0265 4.629517 121.5086 1.638916 121.9907 0.5020750 122.4728 0.2460940 122.9549 1.555664 123.4371 2.697815 123.9192 2.247131 124.4013 1.387512 124.8834 1.263428 125.3655 1.860046 125.8476 3.220764 126.3298 6.156677 126.8119 10.92419 127.2940 13.91254 127.7761 12.40131 128.2582 9.686584 128.7404 7.360474 129.2225 5.839417 129.7046 5.113464 130.1867 5.257996 130.6688 6.777893 131.1509 8.283386 131.6331 9.841187 132.1152 11.18976 132.5973 11.87891 133.0794 11.66284 133.5615 10.96722 134.0436 11.59180 134.5258 15.38629 135.0079 18.58160 135.4900 20.73145 135.9721 21.94189 136.4542 22.31354 136.9363 21.75958 137.4184 20.41333 137.9006 20.35608 138.3827 22.26202 138.8648 24.51752 139.3469 26.32361 139.8290 27.72461 140.3111 29.25830 140.7933 31.20074 141.2754 33.68481 141.7575 37.03888 142.2396 42.35181 142.7217 48.02661 143.2038 52.00647 143.6860 53.81775 144.1681 55.55591 144.6502 59.10406 145.1323 63.88885 145.6144 68.88165 146.0965 73.83313 146.5787 78.67029 147.0608 83.06940 147.5429 86.29089 148.0250 90.12695 148.5071 96.13959 148.9892 103.6201 149.4714 110.6339 149.9535 115.7950 150.4356 119.0623 150.9177 121.0125 151.3998 122.5238 151.8819 121.7785 152.3641 117.0069 152.8462 108.7082 153.3283 99.26172 153.8104 91.31476 154.2925 85.51868 154.7746 79.59674 155.2568 73.35907 155.7389 67.14087 156.2210 61.18762 156.7031 55.54883 157.1852 50.06128 157.6673 44.44073 158.1495 38.11420 158.6316 32.80579 159.1137 28.76428 159.5958 25.57263 160.0779 22.76855 160.5600 20.17297 161.0422 18.03772 161.5243 17.08832 162.0064 17.90485 162.4885 18.35248 162.9706 17.53479 163.4527 16.08453 163.9349 15.21228 164.4170 15.39752 164.8991 16.42401 165.3812 18.07233 165.8633 20.90497 166.3454 23.25482 166.8276 22.94098 167.3097 19.78180 167.7918 17.31500 168.2739 17.22076 168.7560 18.23785 169.2381 18.73297 169.7203 18.38641 170.2024 18.08514 170.6845 19.02863 171.1666 21.52966 171.6487 23.40741 172.1308 23.47467 172.6130 22.90393 173.0951 22.12756 173.5772 21.41437 174.0593 21.09576 174.5414 22.04041 175.0235 25.32306 175.5057 27.43951 175.9878 26.46625 176.4699 24.67542 176.9520 24.49554 177.4341 27.10602 177.9162 31.37061 178.3984 33.72333 178.8805 31.80438 179.3626 30.90259 179.8447 32.17267 180.3268 34.66357 180.8089 37.04974 181.2911 38.55286 181.7732 39.46088 182.2553 41.46051 182.7374 44.95825 183.2195 49.10651 183.7016 54.43506 184.1838 60.28705 184.6659 65.36993 185.1480 68.74219 185.6301 70.73163 186.1122 74.52075 186.5943 82.90131 187.0765 89.85339 187.5586 93.21960 188.0407 93.23572 188.5228 90.81018 189.0049 86.08209 189.4870 79.28235 189.9692 72.66040 190.4513 66.45349 190.9334 60.21692 191.4155 53.17535 191.8976 45.46356 192.3797 38.73694 192.8619 34.62585 193.3440 32.37183 193.8261 29.63574 194.3082 25.54376 194.7903 21.31586 195.2724 18.34454 195.7546 16.77869 196.2367 15.58710 196.7188 14.36548 197.2009 13.11755 197.6830 11.80933 198.1651 10.27386 198.6473 8.783203 199.1294 7.822266 199.6115 7.510437 200.0936 7.468445 200.5757 7.892761 201.0578 8.361694 201.5400 8.298523 202.0221 7.350220 202.5042 5.749573 202.9863 4.084900 203.4684 2.052856 203.9505 0.5159300 204.4327 0.3746340 204.9148 0.6765750 205.3969 0.3551030 205.8790 0.7764890 206.3611 2.421265 206.8432 3.015137 207.3254 0.9921260 207.8075 0.2261960 208.2896 0.5480350 208.7717 2.502380 209.2538 4.541626 209.7359 6.034058 210.2181 6.955994 210.7002 7.009338 211.1823 5.356323 211.6644 3.647034 212.1465 2.169922 212.6286 0.8580930 213.1108 0.5773930 213.5929 2.408875 214.0750 4.476074 214.5571 5.001099 215.0392 3.214844 215.5213 1.291382 216.0035 0.7264400 216.4856 2.533508 216.9677 3.739014 217.4498 3.729492 217.9319 2.248535 218.4140 1.179993 218.8961 0.5014650 219.3783 0.2908940 219.8604 0.7998660 220.3425 1.847656 220.8246 2.970825 221.3067 3.960754 221.7888 4.740295 222.2710 4.978821 222.7531 4.159729 223.2352 3.356628 223.7173 3.422485 224.1994 4.116699 224.6815 4.136414 225.1637 2.127197 225.6458 1.050476 226.1279 2.080078 226.6100 0.7406620 227.0921 3.973877 227.5742 5.448120 228.0564 5.255920 228.5385 4.294983 229.0206 2.361816 229.5027 0.2902220 229.9848 0.1391600 230.4669 1.961914 230.9491 4.599792 231.4312 6.259644 231.9133 6.952515 232.3954 7.004639 232.8775 5.971985 233.3596 4.644226 233.8418 4.180420 234.3239 5.094116 234.8060 6.140625 235.2881 5.622437 235.7702 3.331482 236.2523 2.122620 236.7345 4.432922 237.2166 7.403320 237.6987 8.362732 238.1808 6.527893 238.6629 4.135620 239.1451 4.150085 239.6272 7.105103 240.1093 9.605896 240.5914 11.07440 241.0735 11.43335 241.5556 9.960938 242.0378 6.430664 242.5199 2.679993 243.0020 1.288025 243.4841 2.965698 243.9662 4.420532 244.4483 4.338989 244.9305 4.317627 245.4126 5.687927 245.8947 8.627991 246.3768 11.83099 246.8589 13.45758 247.3410 13.09985 247.8232 12.37634 248.3053 11.36578 248.7874 10.12061 249.2695 8.294739 249.7516 5.993652 250.2337 4.068146 250.7159 4.037354 251.1980 7.327637 251.6801 8.574677 252.1622 5.631470 252.6443 2.463928 253.1264 1.417725 253.6086 2.714600 254.0907 5.022583 254.5728 6.856903 255.0549 8.409668 255.5370 8.810272 256.0191 6.777710 256.5013 4.829987 256.9834 4.630096 257.4655 6.104065 257.9476 7.867340 258.4297 8.369659 258.9118 7.217560 259.3940 6.369904 259.8761 6.018188 260.3582 5.731750 260.8403 5.180084 261.3224 4.456055 261.8045 3.888824 262.2867 3.727173 262.7688 3.990692 263.2509 4.885010 263.7330 6.750153 264.2151 8.766846 264.6972 11.18301 265.1794 13.56631 265.6615 14.69641 266.1436 13.37299 266.6257 9.431000 267.1078 6.747223 267.5899 5.793335 268.0721 5.300018 268.5542 4.849457 269.0363 4.414429 269.5184 4.121735 270.0005 4.140350 270.4826 4.399200 270.9648 3.841339 271.4469 0.8288880 271.9290 1.340851 272.4111 0.1299740 272.8932 3.224487 273.3753 5.059479 273.8575 2.763824 274.3396 2.507660 274.8217 4.354340 275.3038 0.1122740 275.7859 3.706299 276.2680 4.637665 276.7502 3.718445 277.2323 3.198883 277.7144 4.210388 278.1965 6.103699 278.6786 6.867035 279.1607 6.053040 279.6429 5.233307 280.1250 5.026611 280.6071 5.080627 281.0892 4.544586 281.5713 2.929504 282.0534 1.147949 282.5356 1.341125 283.0177 4.167694 283.4998 6.190399 283.9819 6.073181 284.4640 5.014404 284.9461 4.380859 285.4283 4.686859 285.9104 5.155609 286.3925 4.448486 286.8746 2.412811 287.3567 0.9884340 287.8388 0.7169800 288.3210 1.226349 288.8031 2.151764 289.2852 3.496796 289.7673 4.750641 290.2494 5.421478 290.7315 5.526154 291.2137 5.049744 291.6958 3.693909 292.1779 1.903412 292.6600 0.1106570 293.1421 2.345886 293.6242 3.790161 294.1064 3.264893 294.5885 1.082520 295.0706 0.8596190 295.5527 2.385895 296.0348 3.602112 296.5169 4.675934 296.9991 5.594391 297.4812 5.984680 297.9633 5.188446 298.4454 3.754333 298.9275 3.492584 299.4096 5.528015 299.8918 7.558197 300.3739 7.878571 300.8560 6.651367 301.3381 5.029572 301.8202 3.052155 302.3023 1.364929 302.7845 1.170441 303.2666 3.049194 303.7487 5.003784 304.2308 5.783752 304.7129 5.685608 305.1950 5.784912 305.6772 6.506866 306.1593 7.459656 306.6414 8.064911 307.1235 8.306732 307.6056 8.511658 308.0877 9.278168 308.5699 10.10321 309.0520 9.621185 309.5341 7.016602 310.0162 4.032562 310.4983 2.645172 310.9804 2.628998 311.4626 3.268616 311.9447 5.044647 312.4268 7.049133 312.9089 7.742767 313.3910 6.789337 313.8731 5.462189 314.3553 4.637726 314.8374 4.266418 315.3195 4.267883 315.8016 4.997986 316.2837 5.876953 316.7658 6.395233 317.2480 6.547546 317.7301 6.084167 318.2122 4.133301 318.6943 1.664459 319.1764 1.280212 319.6585 4.565735 320.1407 8.393646 320.6228 10.73480 321.1049 11.63974 321.5870 11.36499 322.0691 9.463898 322.5512 6.717316 323.0334 4.801575 323.5155 3.804871 323.9976 3.332916 324.4797 3.207489 324.9618 3.453674 325.4439 4.355957 325.9261 6.399780 326.4082 8.345428 326.8903 8.188995 327.3724 5.949402 327.8545 4.190979 328.3366 4.326447 328.8188 5.393555 329.3009 5.544647 329.7830 4.240112 330.2651 3.130707 330.7472 3.997742 331.2293 6.269104 331.7115 7.721161 332.1936 7.512238 332.6757 6.439911 333.1578 5.269135 333.6399 3.682434 334.1220 2.480164 334.6042 2.324432 335.0863 3.112885 335.5684 4.033478 336.0505 5.223206 336.5326 5.863678 337.0147 5.099731 337.4969 3.368073 337.9790 2.738892 338.4611 4.465424 338.9432 7.362793 339.4253 9.007050 339.9074 9.424988 340.3896 8.912720 340.8717 6.416870 341.3538 3.051239 341.8359 1.552490 342.3180 2.958191 342.8001 5.354034 343.2822 5.685028 343.7643 3.640930 344.2465 2.970612 344.7286 6.118561 345.2107 10.06818 345.6928 11.15176 346.1749 8.907867 346.6570 6.020660 347.1392 4.949829 347.6213 5.756592 348.1034 5.681976 348.5855 3.242035 349.0676 1.160095 349.5497 1.866974 350.0319 4.790161 350.5140 6.957794 350.9961 6.370331 351.4782 3.751831 351.9603 2.477631 352.4424 3.807526 352.9246 4.914185 353.4067 4.638641 353.8888 3.495758 354.3709 2.273956 354.8530 1.210449 355.3351 0.5946660 355.8173 1.098022 356.2994 3.380981 356.7815 5.256226 357.2636 6.845673 357.7457 7.779388 358.2278 7.222900 358.7100 5.196136 359.1921 3.234985 359.6742 3.174469 360.1563 5.510193 360.6384 6.571289 361.1205 5.358093 361.6027 3.951874 362.0848 3.428741 362.5669 3.713104 363.0490 4.334717 363.5311 5.059479 364.0132 5.792023 364.4954 5.697266 364.9775 4.315552 365.4596 2.710785 365.9417 0.4362490 366.4238 1.744354 366.9059 2.767975 367.3881 2.208862 367.8702 0.5391540 368.3523 1.300507 368.8344 3.594757 369.3165 5.604706 369.7986 7.986298 370.2808 9.665222 370.7629 9.429291 371.2450 7.374878 371.7271 4.877716 372.2092 3.353973 372.6913 2.820587 373.1735 3.149750 373.6556 6.444061 374.1377 8.457581 374.6198 6.307678 375.1019 1.718170 375.5840 1.566223 376.0662 1.019196 376.5483 2.453827 377.0304 4.694061 377.5125 5.542847 377.9946 5.276093 378.4767 2.493652 378.9589 0.5789180 379.4410 1.315796 379.9231 1.059540 380.4052 4.452972 380.8873 5.425018 381.3694 2.972168 381.8516 1.374573 382.3337 1.536621 382.8158 2.141235 383.2979 2.805542 383.7800 3.360992 384.2621 3.541351 384.7443 3.025848 385.2264 1.873932 385.7085 0.7744750 386.1906 0.3433840 386.6727 1.286102 387.1548 2.267609 387.6370 2.986816 388.1191 2.812714 388.6012 1.177734 389.0833 0.8629460 389.5654 1.093140 390.0475 1.050171 390.5297 2.400024 391.0118 0.5428770 391.4939 1.655548 391.9760 1.404633 392.4581 1.723724 392.9402 4.596252 393.4224 4.015015 393.9045 0.6548460 394.3866 1.184784 394.8687 0.2579350 395.3508 1.219818 395.8329 1.321808 396.3151 0.4468380 396.7972 9.7655997E-02 397.2793 0.7700500 397.7614 1.974121 398.2435 1.785309 398.7256 8.9690998E-02 399.2078 1.622528 399.6899 2.531525 400.1720 2.884155 400.6541 3.116669 401.1362 3.104919 401.6183 3.241486 402.1005 4.100616 402.5826 5.314270 403.0647 5.668365 403.5468 4.556854 404.0289 3.116425 404.5110 3.174500 404.9932 4.859833 405.4753 6.128448 405.9574 6.660767 406.4395 6.579987 406.9216 5.323120 407.4037 3.133270 407.8859 2.067322 408.3680 4.064240 408.8501 8.797882 409.3322 11.77753 409.8143 12.65646 410.2964 12.50711 410.7786 10.58676 411.2607 8.103607 411.7428 7.284698 412.2249 9.090698 412.7070 12.31223 413.1891 14.58337 413.6713 15.22321 414.1534 16.15308 414.6355 18.12805 415.1176 19.82065 415.5997 19.67346 416.0818 17.99356 416.5640 16.80994 417.0461 18.11111 417.5282 21.93823 418.0103 24.75964 418.4924 25.58905 418.9745 26.43784 419.4567 27.77066 419.9388 29.37735 420.4209 30.94592 420.9030 32.32379 421.3851 33.59457 421.8672 34.85120 422.3494 35.91235 422.8315 37.44937 423.3136 39.22772 423.7957 41.70364 424.2778 45.40021 424.7599 50.21161 425.2421 55.21655 425.7242 59.57553 426.2063 63.36188 426.6884 67.30164 427.1705 70.98117 427.6526 75.56573 428.1348 81.85522 428.6169 89.17966 429.0990 96.48398 429.5811 103.1385 430.0632 110.3311 430.5453 119.8907 431.0275 131.8657 431.5096 143.7239 431.9917 153.7858 432.4738 164.5499 432.9559 178.7882 433.4380 196.3621 433.9202 214.4737 434.4023 231.6641 434.8844 248.4564 435.3665 265.3203 435.8486 282.1889 436.3307 300.5168 436.8129 321.1047 437.2950 344.1290 437.7771 369.2284 438.2592 394.0958 438.7413 423.4855 439.2234 460.0778 439.7056 503.0712 440.1877 550.3030 440.6698 600.9288 441.1519 656.0756 441.6340 719.0264 442.1161 792.2274 442.5983 866.3052 443.0804 945.5481 443.5625 1021.839 444.0446 1088.980 444.5267 1147.177 445.0089 1201.768 445.4910 1256.333 445.9731 1311.015 446.4552 1367.565 446.9373 1422.645 447.4194 1484.474 447.9016 1553.809 448.3837 1630.761 448.8658 1715.744 449.3479 1808.409 449.8300 1907.650 450.3121 2013.801 450.7943 2132.159 451.2764 2236.394 451.7585 2319.592 452.2406 2394.834 452.7227 2465.611 453.2048 2531.918 453.6870 2591.387 454.1691 2639.978 454.6512 2684.555 455.1333 2740.752 455.6154 2803.854 456.0975 2892.962 456.5797 3015.404 457.0618 3167.089 457.5439 3354.406 458.0260 3576.832 458.5081 3814.843 458.9902 4073.978 459.4724 4338.189 459.9545 4561.391 460.4366 4753.708 460.9187 4864.196 461.4008 4850.461 461.8829 4723.958 462.3651 4491.656 462.8472 4111.750 463.3293 3669.834 463.8114 3194.073 464.2935 2702.404 464.7756 2258.000 465.2578 1883.163 465.7399 1568.437 466.2220 1309.860 466.7041 1111.031 467.1862 943.8630 467.6683 814.3196 468.1505 708.9560 468.6326 620.7224 469.1147 546.8223 469.5968 484.4294 470.0789 431.8385 470.5610 388.3219 471.0432 349.6321 471.5253 316.4410 472.0074 287.2475 472.4895 262.9535 472.9716 242.0205 473.4537 223.7558 473.9359 207.7032 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