#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:22:32 +0300 (Thu, 24 May 2018) $ #$Revision: 688 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000205.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_1000205 loop_ _publ_author_name 'Bindi, L.' 'Menchetti, S.' _publ_section_title ; Structural changes accompanying the phase transformation between leadhillite and susannite: a structural study by means of in situ high-temperature single- crystal X-ray diffraction Sample: Chah Mileh Mine, Anarak District, Esfahan Province, Iran Sample: T = 25C ; _journal_name_full 'American Mineralogist' _journal_page_first 1641 _journal_page_last 1647 _journal_paper_doi 10.2138/am.2005.1808 _journal_volume 90 _journal_year 2005 _chemical_compound_source R060047 _chemical_formula_sum 'C2 H2 O12 Pb4 S' _chemical_name_mineral Leadhillite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 90.50 _cell_angle_gamma 90 _cell_length_a 9.104 _cell_length_b 20.792 _cell_length_c 11.577 _cell_volume 2191.331 _diffrn_ambient_temperature 298.15 _exptl_crystal_density_diffrn 6.541 _cod_original_formula_sum 'Pb4 S C2 O12 H2' _cod_database_code 9003814 _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 R060047.rod _rod_data_source.block 3500000 _rod_database.code 1000205 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 9003814 COD http://www.crystallography.net/cod/9003814.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 131.4316 0.0000000E+00 131.9137 18.32227 132.3958 25.50977 132.8779 38.99341 133.3600 51.15137 133.8421 59.71582 134.3243 66.57056 134.8064 70.69556 135.2885 70.72803 135.7706 68.43896 136.2527 66.77954 136.7348 66.80591 137.2170 67.33765 137.6991 65.79004 138.1812 64.62061 138.6633 66.96875 139.1454 73.25562 139.6275 76.45679 140.1097 78.42285 140.5918 81.32983 141.0739 91.15698 141.5560 103.7983 142.0381 110.2666 142.5202 112.6973 143.0023 112.4958 143.4845 108.6936 143.9666 102.5217 144.4487 93.97534 144.9308 84.26904 145.4129 73.79126 145.8951 64.47363 146.3772 57.09668 146.8593 54.05957 147.3414 49.28320 147.8235 41.71704 148.3056 30.54102 148.7878 20.00635 149.2699 9.965820 149.7520 1.044434 150.2341 6.104736 150.7162 12.84790 151.1983 17.09106 151.6805 17.74023 152.1626 12.97217 152.6447 8.853760 153.1268 6.480469 153.6089 4.635620 154.0910 1.304932 154.5732 3.562744 155.0553 10.05347 155.5374 18.00684 156.0195 26.73853 156.5016 37.70862 156.9837 52.11670 157.4659 68.84680 157.9480 85.66687 158.4301 103.2445 158.9122 120.0074 159.3943 135.2095 159.8764 148.4609 160.3586 160.2860 160.8407 169.4288 161.3228 177.1821 161.8049 186.8037 162.2870 201.4442 162.7691 217.0382 163.2513 231.0001 163.7334 241.6265 164.2155 252.0714 164.6976 264.2184 165.1797 277.4475 165.6618 289.5216 166.1440 300.5608 166.6261 309.3531 167.1082 314.9023 167.5903 315.5663 168.0724 314.3762 168.5545 312.3053 169.0367 309.5895 169.5188 307.5107 170.0009 308.3622 170.4830 309.9480 170.9651 309.2957 171.4472 304.4495 171.9293 297.9529 172.4115 291.6383 172.8936 285.4432 173.3757 278.8114 173.8578 271.5936 174.3399 263.9041 174.8220 255.7090 175.3042 246.7947 175.7863 237.4996 176.2684 228.2258 176.7505 219.0077 177.2326 208.7870 177.7147 195.9070 178.1969 181.3123 178.6790 167.3630 179.1611 154.5724 179.6432 143.1257 180.1253 133.5657 180.6074 126.1041 181.0896 119.5885 181.5717 112.9318 182.0538 106.3969 182.5359 100.1821 183.0180 94.99463 183.5001 90.36414 183.9823 85.12122 184.4644 79.22986 184.9465 73.62549 185.4286 69.84924 185.9107 67.54248 186.3928 65.48730 186.8750 62.79810 187.3571 59.96497 187.8392 58.37891 188.3213 58.23376 188.8034 58.75525 189.2855 68.58655 189.7677 77.94214 190.2498 87.06201 190.7319 96.57471 191.2140 106.1355 191.6961 113.6832 192.1782 118.8599 192.6604 123.0802 193.1425 128.9548 193.6246 136.5122 194.1067 143.2568 194.5888 147.7544 195.0709 150.2744 195.5531 152.9233 196.0352 155.9034 196.5173 158.6580 196.9994 159.8295 197.4815 159.2722 197.9636 159.0315 198.4458 160.1157 198.9279 162.5096 199.4100 164.6763 199.8921 166.4352 200.3742 168.2222 200.8563 171.3204 201.3385 176.1039 201.8206 179.9375 202.3027 180.9951 202.7848 178.9762 203.2669 178.0104 203.7490 178.2748 204.2311 179.5253 204.7133 181.5413 205.1954 184.5459 205.6775 187.3556 206.1596 189.1550 206.6417 189.7129 207.1238 191.0385 207.6060 193.8033 208.0881 196.4801 208.5702 195.4960 209.0523 189.9080 209.5344 184.4121 210.0165 181.9470 210.4987 183.3405 210.9808 183.2507 211.4629 181.0805 211.9450 177.7428 212.4271 175.0440 212.9092 172.8101 213.3914 171.3638 213.8735 171.0865 214.3556 172.4929 214.8377 173.2682 215.3198 173.3457 215.8019 172.7513 216.2841 171.6215 216.7662 169.7315 217.2483 167.5880 217.7304 165.3448 218.2125 162.9724 218.6946 160.7966 219.1768 158.6758 219.6589 156.8621 220.1410 155.8799 220.6231 156.5892 221.1052 156.5475 221.5873 154.1631 222.0695 148.0643 222.5516 143.7423 223.0337 141.9518 223.5158 141.7250 223.9979 140.0737 224.4800 135.8383 224.9622 132.2316 225.4443 131.0544 225.9264 133.7876 226.4085 134.9334 226.8906 133.8735 227.3727 131.4730 227.8549 129.4533 228.3370 128.1863 228.8191 126.8119 229.3012 124.7636 229.7833 121.3943 230.2654 119.3575 230.7476 119.1537 231.2297 120.1569 231.7118 120.8752 232.1939 120.6662 232.6760 121.2593 233.1581 123.5547 233.6402 128.7069 234.1224 132.2710 234.6045 133.4247 235.0866 133.1822 235.5687 133.8325 236.0508 135.7225 236.5329 137.9828 237.0151 140.4347 237.4972 143.4997 237.9793 145.1896 238.4614 144.9177 238.9435 143.6936 239.4256 143.2872 239.9078 144.1254 240.3899 144.8994 240.8720 145.3553 241.3541 145.6733 241.8362 145.3928 242.3183 144.0331 242.8005 142.0735 243.2826 140.4224 243.7647 139.2205 244.2468 138.4831 244.7289 138.1948 245.2110 138.4164 245.6932 138.6320 246.1753 139.1439 246.6574 139.6158 247.1395 139.2720 247.6216 137.0453 248.1037 135.7990 248.5859 136.7344 249.0680 140.4555 249.5501 143.0491 250.0322 143.7085 250.5143 143.7904 250.9964 145.2873 251.4786 149.3215 251.9607 152.7267 252.4428 154.4626 252.9249 154.2795 253.4070 154.6580 253.8891 155.7673 254.3713 157.2778 254.8534 158.7112 255.3355 159.6765 255.8176 161.4214 256.2997 164.4803 256.7818 168.9496 257.2639 172.9486 257.7461 176.5581 258.2282 179.6176 258.7103 181.7368 259.1924 182.1373 259.6745 183.4590 260.1566 186.6535 260.6388 191.6335 261.1209 195.1495 261.6030 196.6689 262.0851 197.4899 262.5672 198.8980 263.0493 201.3307 263.5315 203.1621 264.0136 203.9528 264.4957 203.8419 264.9778 204.0738 265.4599 204.9694 265.9420 205.7308 266.4242 205.6763 266.9063 204.5451 267.3884 203.3212 267.8705 202.1838 268.3526 201.1030 268.8347 199.8845 269.3169 198.8089 269.7990 196.9872 270.2811 193.5883 270.7632 188.2893 271.2453 182.9123 271.7274 177.6233 272.2096 172.3486 272.6917 166.4200 273.1738 159.5513 273.6559 152.5926 274.1380 146.0870 274.6201 140.0316 275.1023 133.9387 275.5844 127.7157 276.0665 121.5339 276.5486 115.7135 277.0307 110.5900 277.5128 104.6355 277.9950 96.28305 278.4771 85.19791 278.9592 76.78656 279.4413 71.76129 279.9234 68.48499 280.4055 63.92932 280.8877 57.90134 281.3698 51.92755 281.8519 46.73871 282.3340 42.31671 282.8161 37.88913 283.2982 33.45255 283.7804 29.02252 284.2625 24.59491 284.7446 20.12000 285.2267 15.92426 285.7088 12.09265 286.1909 8.638245 286.6731 5.698700 287.1552 3.314941 287.6373 1.232361 288.1194 0.7098080 288.6015 2.527130 289.0836 4.377380 289.5658 6.400848 290.0479 8.490540 290.5300 10.28949 291.0121 11.76746 291.4942 12.90744 291.9763 13.50198 292.4585 13.65665 292.9406 14.10315 293.4227 15.24118 293.9048 16.60730 294.3869 16.95914 294.8690 16.30203 295.3512 15.70367 295.8333 16.48776 296.3154 18.13327 296.7975 18.82812 297.2796 17.82986 297.7617 16.21301 298.2439 15.91971 298.7260 16.76508 299.2081 17.31625 299.6902 16.12015 300.1723 13.96674 300.6544 12.64105 301.1366 12.66257 301.6187 12.89429 302.1008 11.74146 302.5829 9.542542 303.0650 7.556458 303.5471 6.741058 304.0293 6.521545 304.5114 6.055054 304.9935 5.229248 305.4756 4.364807 305.9577 4.006836 306.4398 3.838501 306.9220 3.136871 307.4041 0.9320370 307.8862 1.599518 308.3683 3.351776 308.8504 4.250336 309.3326 4.654358 309.8147 4.151855 310.2968 3.428345 310.7789 3.502411 311.2610 5.607025 311.7431 8.083862 312.2252 9.804718 312.7073 10.78598 313.1895 11.38083 313.6716 11.80914 314.1537 11.96875 314.6358 11.73575 315.1179 10.75137 315.6000 9.712097 316.0822 8.783081 316.5643 8.030457 317.0464 7.753693 317.5285 8.110962 318.0106 8.976776 318.4927 10.34363 318.9749 12.68091 319.4570 14.70752 319.9391 15.93188 320.4212 16.49435 320.9033 16.75723 321.3854 16.65646 321.8676 16.40747 322.3497 16.04980 322.8318 15.46469 323.3139 15.13260 323.7960 15.28763 324.2781 15.72653 324.7603 16.15543 325.2424 16.39032 325.7245 16.74323 326.2066 17.45309 326.6887 18.67102 327.1708 19.40308 327.6530 18.99051 328.1351 18.33347 328.6172 18.25433 329.0993 19.57251 329.5814 20.60956 330.0635 21.04666 330.5457 20.90668 331.0278 20.89532 331.5099 21.02576 331.9920 21.26962 332.4741 21.60577 332.9562 22.19363 333.4384 22.58542 333.9205 22.55396 334.4026 22.29425 334.8847 22.54083 335.3668 23.40555 335.8489 24.59436 336.3311 26.00888 336.8132 27.80487 337.2953 29.52219 337.7774 31.36502 338.2595 32.95853 338.7416 33.24753 339.2238 31.53693 339.7059 30.62973 340.1880 31.94894 340.6701 35.61093 341.1522 37.95523 341.6343 38.72003 342.1165 38.80328 342.5986 39.02905 343.0807 39.34073 343.5628 40.52322 344.0449 43.09116 344.5270 46.60239 345.0092 49.46448 345.4913 51.64355 345.9734 53.54846 346.4555 55.57150 346.9376 57.66229 347.4197 59.61218 347.9019 61.27945 348.3840 62.88943 348.8661 65.08261 349.3482 67.81903 349.8303 70.54886 350.3124 72.92023 350.7946 75.03772 351.2767 77.15585 351.7588 79.29608 352.2409 81.66574 352.7230 84.73340 353.2051 88.30334 353.6873 91.82236 354.1694 94.67755 354.6515 97.46725 355.1336 101.1244 355.6157 105.7974 356.0978 110.5244 356.5800 114.9821 357.0621 118.9874 357.5442 122.3239 358.0263 124.3805 358.5084 126.2472 358.9905 128.7682 359.4727 131.8102 359.9548 134.9061 360.4369 137.5152 360.9190 140.2006 361.4011 143.4690 361.8832 147.9050 362.3654 151.9354 362.8475 154.9597 363.3296 157.0929 363.8117 158.5574 364.2938 159.5443 364.7759 159.7778 365.2581 159.0731 365.7402 157.2259 366.2223 154.9728 366.7044 152.3434 367.1865 149.4435 367.6686 146.3491 368.1508 142.8740 368.6329 139.4552 369.1150 136.2218 369.5971 133.1813 370.0792 130.0923 370.5613 126.7096 371.0435 123.4802 371.5256 120.6955 372.0077 118.6365 372.4898 116.5550 372.9719 114.1271 373.4540 111.6521 373.9361 110.1919 374.4182 110.4787 374.9004 110.6016 375.3825 109.5627 375.8646 106.8827 376.3467 105.2277 376.8288 104.9295 377.3109 105.2164 377.7931 104.7578 378.2752 103.1953 378.7573 102.5014 379.2394 103.3969 379.7215 105.6888 380.2036 108.2545 380.6858 111.1505 381.1679 113.8409 381.6500 115.5348 382.1321 116.3567 382.6142 117.6576 383.0963 119.6799 383.5785 122.3188 384.0606 125.7169 384.5427 129.7544 385.0248 133.6333 385.5069 136.3789 385.9890 138.6264 386.4712 141.8260 386.9533 146.1364 387.4354 151.0843 387.9175 156.5054 388.3996 162.0926 388.8817 167.1871 389.3639 170.7831 389.8460 174.1133 390.3281 178.5290 390.8102 183.9630 391.2923 189.5961 391.7744 195.2005 392.2566 200.6380 392.7387 205.7588 393.2208 209.8708 393.7029 214.6273 394.1850 221.3692 394.6671 229.4847 395.1493 237.4136 395.6314 244.7007 396.1135 251.5445 396.5956 257.8801 397.0777 263.4607 397.5598 269.7237 398.0420 277.2957 398.5241 285.6134 399.0062 294.0266 399.4883 302.7235 399.9704 311.2434 400.4525 319.1034 400.9347 326.3707 401.4168 334.5018 401.8989 343.8503 402.3810 353.7306 402.8631 363.7280 403.3452 373.6402 403.8274 384.0721 404.3095 394.8328 404.7916 406.1371 405.2737 418.4776 405.7558 432.1742 406.2379 446.1829 406.7201 459.9672 407.2022 473.4577 407.6843 488.9839 408.1664 507.0273 408.6485 525.5888 409.1306 541.8629 409.6128 555.9147 410.0949 570.1535 410.5770 584.6970 411.0591 600.2357 411.5412 618.7080 412.0233 640.2289 412.5055 662.5040 412.9876 684.4650 413.4697 705.9873 413.9518 726.4890 414.4339 745.6268 414.9160 764.0922 415.3982 782.6603 415.8803 800.9329 416.3624 818.7900 416.8445 836.5120 417.3266 853.4666 417.8087 869.0361 418.2909 883.1484 418.7730 897.0616 419.2551 911.3513 419.7372 925.7986 420.2193 940.0034 420.7014 953.6341 421.1836 967.3593 421.6657 980.9464 422.1478 994.6918 422.6299 1009.540 423.1120 1025.656 423.5941 1042.996 424.0763 1061.748 424.5584 1082.898 425.0405 1102.371 425.5226 1120.222 426.0047 1135.984 426.4868 1149.059 426.9690 1159.760 427.4511 1167.394 427.9332 1171.552 428.4153 1172.455 428.8974 1171.309 429.3795 1169.034 429.8617 1163.264 430.3438 1152.761 430.8259 1137.070 431.3080 1117.887 431.7901 1094.404 432.2722 1068.681 432.7544 1042.839 433.2365 1017.042 433.7186 990.9058 434.2007 964.0175 434.6828 936.7346 435.1649 910.1528 435.6470 884.2092 436.1292 859.8496 436.6113 838.4177 437.0934 819.2786 437.5755 800.4875 438.0576 781.7783 438.5397 763.1014 439.0219 744.3198 439.5040 725.4107 439.9861 706.7784 440.4682 689.2183 440.9503 671.4567 441.4324 652.6181 441.9146 632.6488 442.3967 610.7391 442.8788 585.1671 443.3609 557.7650 443.8430 531.0602 444.3251 504.9546 444.8073 479.9042 445.2894 455.9366 445.7715 433.1158 446.2536 411.6129 446.7357 391.2014 447.2178 372.3056 447.7000 355.3273 448.1821 340.5172 448.6642 325.9457 449.1463 311.1408 449.6284 296.9274 450.1105 283.8848 450.5927 272.2205 451.0748 261.2119 451.5569 250.6190 452.0390 240.6353 452.5211 231.5629 453.0032 223.7395 453.4854 216.1189 453.9675 208.0057 454.4496 199.2592 454.9317 192.1831 455.4138 187.0923 455.8959 182.9961 456.3781 178.8246 456.8602 174.5778 457.3423 170.3918 457.8244 166.4342 458.3065 162.4591 458.7886 158.0878 459.2708 153.3069 459.7529 148.6632 460.2350 144.1129 460.7171 139.8947 461.1992 136.3279 461.6813 133.5618 462.1635 131.1151 462.6456 128.6423 463.1277 126.1813 463.6098 123.7706 464.0919 121.3829 464.5740 119.0904 465.0562 116.8685 465.5383 114.7545 466.0204 112.8423 466.5025 111.4151 466.9846 109.9321 467.4667 108.1994 467.9489 106.5341 468.4310 103.9087 468.9131 99.60703 469.3952 94.58513 469.8773 90.12146 470.3594 86.75827 470.8416 82.95981 471.3237 78.22443 471.8058 72.75935 472.2879 67.88438 472.7700 63.89105 473.2521 59.77493 473.7343 54.72667 474.2164 48.65337 474.6985 43.44518 475.1806 39.31755 475.6627 35.73985 476.1448 31.85165 476.6270 27.70900 477.1091 23.77658 477.5912 20.22778 478.0733 16.97844 478.5554 13.88597 479.0375 10.93631 479.5197 8.208969 480.0018 5.605392 480.4839 3.258301 480.9660 1.389984 481.4481 0.1027220 481.9302 0.9842830 482.4124 2.071548 482.8945 3.144531 483.3766 4.182877 483.8587 5.148895 484.3408 6.125092 484.8229 7.286194 485.3051 8.582092 485.7872 9.475983 486.2693 9.516037 486.7514 9.436295 487.2335 9.562088 487.7156 9.861130 488.1978 10.52769 488.6799 12.04521 489.1620 13.63725 489.6441 14.15678 490.1262 13.13606 490.6083 12.30069 491.0905 12.10986 491.5726 12.36842 492.0547 12.17496 492.5368 11.45599 493.0189 10.61842 493.5010 9.773468 493.9832 8.970215 494.4653 8.708862 494.9474 9.088577 495.4295 9.570297 495.9116 9.573807 496.3937 9.194138 496.8758 8.642982 497.3579 7.920662 497.8401 7.155121 498.3222 6.539963 498.8043 6.018600 499.2864 5.393356 499.7685 4.344795 500.2506 3.303535 500.7328 2.616020 501.2149 2.364479 501.6970 2.173607 502.1791 1.999352 502.6612 1.771049 503.1433 1.422073 503.6255 0.7243500 504.1076 0.1590500 504.5897 6.9862001E-02 505.0718 0.1638490 505.5539 0.4697190 506.0360 2.481270 506.5182 4.228821 507.0003 5.013077 507.4824 4.760330 507.9645 5.028374 508.4466 6.006836 508.9287 7.058334 509.4109 7.468567 509.8930 7.245819 510.3751 7.397217 510.8572 8.143875 511.3393 9.162292 511.8214 9.932083 512.3036 10.48137 512.7857 10.96454 513.2678 11.48226 513.7499 11.96424 514.2321 12.18710 514.7142 12.19358 515.1963 12.42799 515.6784 13.59600 516.1605 14.92089 516.6426 15.56764 517.1248 15.05721 517.6069 14.70171 518.0890 15.26937 518.5711 16.25102 519.0532 16.91781 519.5353 16.68296 520.0175 16.59196 520.4996 16.89645 520.9817 17.56636 521.4638 18.38569 521.9459 19.60349 522.4280 20.64183 522.9102 21.14199 523.3923 20.92259 523.8744 21.06426 524.3565 21.66885 524.8386 22.41779 525.3207 22.88375 525.8029 23.07034 526.2849 23.37072 526.7670 23.86802 527.2491 24.53823 527.7313 25.55663 528.2134 26.81599 528.6955 27.67678 529.1776 27.31960 529.6597 26.56580 530.1418 26.56567 530.6240 27.36962 531.1061 28.22643 531.5882 28.58424 532.0703 28.78959 532.5524 29.19956 533.0345 30.09606 533.5167 30.84486 533.9988 31.01926 534.4809 30.95000 534.9630 31.20200 535.4451 32.32922 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