#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:00:45 +0300 (Thu, 26 Apr 2018) $ #$Revision: 597 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000136.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_1000136 loop_ _publ_author_name 'Demartin, F.' 'Castellano, C.' 'Gramaccioli, C. M.' 'Campostrini, I.' _publ_section_title ; Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 323 _journal_page_last 333 _journal_paper_doi 10.3749/canmin.48.2.323 _journal_volume 48 _journal_year 2010 _chemical_compound_source 'La Alcaparrosa, Chile' _chemical_formula_sum 'Al0.761 Fe3.239 H36 O42 S6' _chemical_name_mineral Coquimbite _space_group_IT_number 163 _symmetry_space_group_name_Hall '-P 3 2c' _symmetry_space_group_name_H-M 'P -3 1 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 10.9370 _cell_length_b 10.9370 _cell_length_c 17.0813 _cell_volume 1769.489 _exptl_crystal_density_diffrn 2.068 _cod_original_cell_volume 1769.490 _cod_original_formula_sum 'Al.761 Fe3.239 S6 O42 H36' _cod_database_code 9014336 _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 R110210.rod _rod_data_source.block 3500000 _rod_database.code 1000136 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 9014336 COD http://www.crystallography.net/cod/9014336.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 163.9210 2.316788 164.4031 3.078766 164.8853 3.424789 165.3674 3.897064 165.8495 5.274017 166.3316 7.708542 166.8137 10.99756 167.2958 15.40700 167.7780 20.63806 168.2601 25.50175 168.7422 29.00131 169.2243 31.56377 169.7064 35.04832 170.1885 40.84424 170.6707 45.97644 171.1528 48.74088 171.6349 49.32585 172.1170 48.68871 172.5991 47.32260 173.0812 45.19986 173.5634 42.94699 174.0455 40.53653 174.5276 38.00647 175.0097 35.28384 175.4918 32.41455 175.9739 29.58072 176.4561 26.94260 176.9382 24.44359 177.4203 22.75134 177.9024 21.31216 178.3845 21.24980 178.8666 22.60184 179.3488 25.76030 179.8309 29.76915 180.3130 33.07965 180.7951 36.09312 181.2772 38.89500 181.7593 41.01991 182.2415 43.37280 182.7236 46.91663 183.2057 51.77908 183.6878 56.96843 184.1699 61.01457 184.6520 63.58946 185.1342 65.37317 185.6163 65.97566 186.0984 65.95094 186.5805 65.97763 187.0626 66.28140 187.5447 66.37683 188.0269 65.19807 188.5090 62.37560 188.9911 60.01973 189.4732 58.83563 189.9553 58.38368 190.4374 57.80371 190.9196 56.82594 191.4017 55.96329 191.8838 55.88576 192.3659 56.53690 192.8480 57.71286 193.3301 59.34412 193.8123 61.42946 194.2944 63.94023 194.7765 66.72838 195.2586 70.20224 195.7407 74.57953 196.2228 79.85307 196.7050 85.80124 197.1871 92.46188 197.6692 99.80524 198.1513 107.1959 198.6334 114.6939 199.1155 122.0356 199.5977 129.5126 200.0798 137.0351 200.5619 143.3851 201.0440 147.3485 201.5261 148.7688 202.0082 148.9386 202.4904 146.9138 202.9725 144.4076 203.4546 141.8360 203.9367 139.4223 204.4188 137.6600 204.9009 136.9871 205.3831 137.1089 205.8652 139.4147 206.3473 145.0942 206.8294 151.8546 207.3115 158.6875 207.7936 165.2806 208.2758 171.6964 208.7579 178.1872 209.2400 185.8826 209.7221 190.8630 210.2042 194.0320 210.6863 194.4569 211.1685 191.2370 211.6506 184.3230 212.1327 174.6384 212.6148 163.3086 213.0969 149.7113 213.5790 135.6929 214.0612 120.4043 214.5433 105.2868 215.0254 91.20543 215.5075 78.49602 215.9896 66.85210 216.4717 55.95410 216.9539 45.68048 217.4360 36.60843 217.9181 28.79808 218.4002 22.19362 218.8823 16.94176 219.3644 13.12546 219.8466 10.02484 220.3287 6.586716 220.8108 4.499004 221.2929 3.017094 221.7750 1.883698 222.2571 2.438477 222.7393 3.638275 223.2214 5.910522 223.7035 8.028854 224.1856 7.969452 224.6677 5.917908 225.1498 4.441071 225.6320 4.955826 226.1141 6.263809 226.5962 6.204895 227.0783 4.094849 227.5604 1.602722 228.0425 0.5549320 228.5247 0.6189880 229.0068 0.4997560 229.4889 0.3312840 229.9710 1.685013 230.4531 3.178757 230.9352 4.813080 231.4174 6.506714 231.8995 8.220322 232.3816 9.939499 232.8637 11.61990 233.3458 13.20866 233.8279 14.73923 234.3101 16.28378 234.7922 17.62485 235.2743 19.37547 235.7564 22.19234 236.2385 25.60469 236.7206 28.65681 237.2028 30.48764 237.6849 31.49234 238.1670 33.48456 238.6491 37.17978 239.1312 40.83502 239.6133 43.71503 240.0955 46.08511 240.5776 48.41335 241.0597 50.90617 241.5418 53.58521 242.0239 56.53371 242.5060 60.03180 242.9882 63.43573 243.4703 66.58286 243.9524 69.52948 244.4345 72.33908 244.9166 75.00659 245.3987 77.61038 245.8809 80.52931 246.3630 84.59155 246.8451 87.83716 247.3272 89.46739 247.8093 90.21846 248.2914 90.91422 248.7736 91.96568 249.2557 93.42928 249.7378 95.55934 250.2199 99.45308 250.7020 102.6567 251.1841 104.4703 251.6663 105.5566 252.1484 106.5820 252.6305 107.8657 253.1126 109.4562 253.5947 111.5470 254.0768 114.3656 254.5590 117.4720 255.0411 120.9338 255.5232 124.6285 256.0053 128.6046 256.4874 132.8637 256.9695 137.0937 257.4517 140.5339 257.9338 142.4992 258.4159 144.4173 258.8980 146.5599 259.3801 148.5509 259.8622 149.9786 260.3444 150.7030 260.8265 150.9382 261.3086 151.0874 261.7907 151.3001 262.2728 151.1290 262.7549 149.9824 263.2371 148.7296 263.7192 148.1144 264.2013 148.3493 264.6834 149.4167 265.1655 151.3422 265.6476 154.4132 266.1298 157.8139 266.6119 161.7088 267.0940 165.8438 267.5761 169.8631 268.0582 173.7330 268.5403 177.8460 269.0225 182.6922 269.5046 188.4432 269.9867 194.3656 270.4688 199.8058 270.9509 205.7961 271.4330 213.3279 271.9152 222.4716 272.3973 232.5471 272.8794 243.0398 273.3615 254.0167 273.8436 264.7636 274.3257 274.1629 274.8079 284.1667 275.2900 296.4409 275.7721 311.0276 276.2542 326.4050 276.7363 341.7184 277.2184 356.8664 277.7006 372.0229 278.1827 387.0488 278.6648 402.0820 279.1469 417.5817 279.6290 433.3066 280.1111 447.9230 280.5933 460.7408 281.0754 471.4624 281.5575 480.5294 282.0396 488.8983 282.5217 494.8880 283.0038 497.4427 283.4860 496.5494 283.9681 492.5818 284.4502 485.3510 284.9323 475.4617 285.4144 464.4910 285.8965 452.3487 286.3787 439.2724 286.8608 425.1389 287.3429 410.2511 287.8250 395.1992 288.3071 380.2575 288.7892 365.1575 289.2714 349.3736 289.7535 332.8372 290.2356 316.6388 290.7177 300.9383 291.1998 285.9507 291.6819 272.0650 292.1641 259.3431 292.6462 247.7531 293.1283 237.4699 293.6104 228.3763 294.0925 219.5366 294.5746 210.5622 295.0568 201.6720 295.5389 193.2164 296.0210 185.1659 296.5031 177.6582 296.9852 170.8537 297.4673 164.6678 297.9495 158.9842 298.4316 153.9554 298.9137 149.3229 299.3958 144.7598 299.8779 140.2519 300.3600 135.7859 300.8422 131.3044 301.3243 126.9304 301.8064 122.9544 302.2885 119.2875 302.7706 115.9500 303.2527 113.3961 303.7349 111.7581 304.2170 109.6627 304.6991 105.7556 305.1812 101.2265 305.6633 97.82549 306.1454 96.18867 306.6276 94.96665 307.1097 93.03276 307.5918 90.40198 308.0739 87.45750 308.5560 84.14291 309.0381 80.78485 309.5203 77.77727 310.0024 75.10097 310.4845 72.36589 310.9666 69.25636 311.4487 65.94255 311.9308 63.07475 312.4130 60.88570 312.8951 59.06639 313.3772 57.50372 313.8593 56.13201 314.3414 54.52694 314.8235 52.14806 315.3057 49.35382 315.7878 47.15157 316.2699 45.76285 316.7520 44.81723 317.2341 44.27477 317.7162 43.87873 318.1984 43.10681 318.6805 41.92937 319.1626 40.33705 319.6447 37.99303 320.1268 34.64427 320.6089 31.76742 321.0911 30.64360 321.5732 30.40425 322.0553 29.89537 322.5374 28.79007 323.0195 27.53864 323.5016 26.60242 323.9838 25.94855 324.4659 25.19913 324.9480 24.12566 325.4301 22.94631 325.9122 21.97349 326.3943 21.25871 326.8765 20.51284 327.3586 19.56812 327.8407 18.43188 328.3228 17.06029 328.8049 15.15623 329.2870 13.33588 329.7692 12.19988 330.2513 11.71192 330.7334 11.59014 331.2155 12.52442 331.6976 13.66691 332.1797 12.54942 332.6619 8.066956 333.1440 3.699287 333.6261 2.881607 334.1082 4.389328 334.5903 5.544861 335.0724 5.192513 335.5546 4.249474 336.0367 4.002136 336.5188 4.526291 337.0009 4.816963 337.4830 3.961235 337.9651 2.603271 338.4473 1.994553 338.9294 2.612190 339.4115 3.473557 339.8936 3.850388 340.3757 3.765335 340.8578 3.548737 341.3400 3.381493 341.8221 3.062271 342.3042 2.144348 342.7863 0.4184800 343.2684 0.8440090 343.7505 0.5290150 344.2327 0.6990660 344.7148 1.090820 345.1969 4.1412000E-02 345.6790 1.283470 346.1611 1.412338 346.6432 0.5402150 347.1254 0.2691190 347.6075 0.9626460 348.0896 1.331573 348.5717 0.8657230 349.0538 0.5155940 349.5359 1.709122 350.0181 1.771446 350.5002 0.9316180 350.9823 0.3842620 351.4644 0.2230380 351.9465 0.3452990 352.4286 0.9012300 352.9108 1.765682 353.3929 2.322529 353.8750 2.183479 354.3571 1.633541 354.8392 1.411770 355.3214 1.680393 355.8035 1.861927 356.2856 1.720348 356.7677 1.357899 357.2498 0.8774990 357.7319 0.2670560 358.2141 0.2202840 358.6962 8.5010998E-02 359.1783 0.8595390 359.6604 1.231766 360.1425 5.4614998E-02 360.6246 1.254333 361.1068 1.032391 361.5889 0.7561260 362.0710 2.387081 362.5531 2.299709 363.0352 0.5104680 363.5173 0.4752730 363.9995 0.1349640 364.4816 0.4201770 364.9637 0.7084160 365.4458 0.7959480 365.9279 0.9698600 366.4100 1.426998 366.8922 1.955029 367.3743 1.841423 367.8564 0.4292790 368.3385 0.6480710 368.8206 1.015896 369.3027 1.017086 369.7849 1.038898 370.2670 1.192551 370.7491 1.303276 371.2312 1.098511 371.7133 0.3842120 372.1954 3.7239000E-02 372.6776 0.1780280 373.1597 0.3778990 373.6418 4.5898002E-02 374.1239 0.9329720 374.6060 1.522316 375.0881 1.148499 375.5703 0.1479990 376.0524 0.9401210 376.5345 0.6742130 377.0166 0.5548100 377.4987 1.111092 377.9808 1.915142 378.4630 2.319160 378.9451 2.023510 379.4272 1.257435 379.9093 0.5375140 380.3914 0.2821690 380.8735 0.7869680 381.3557 0.8554230 381.8378 0.7210580 382.3199 0.5309600 382.8020 0.3193470 383.2841 5.1189002E-02 383.7662 0.3753200 384.2484 1.043747 384.7305 1.288162 385.2126 0.4394990 385.6947 0.1983450 386.1768 6.3362002E-02 386.6589 0.5931090 387.1411 1.262218 387.6232 1.681690 388.1053 1.826859 388.5874 1.544876 389.0695 1.492815 389.5516 1.314618 390.0338 0.7999190 390.5159 0.9182240 390.9980 0.5239910 391.4801 0.4147800 391.9622 0.4402064 392.4443 0.2178651 392.9265 0.4383050 393.4086 0.1523440 393.8907 6.5681003E-02 394.3728 0.2863350 394.8549 0.8932460 395.3370 1.611507 395.8192 1.968998 396.3013 1.345097 396.7834 0.1458320 397.2655 0.1644170 397.7476 0.8076860 398.2297 1.637371 398.7119 1.169209 399.1940 0.2337610 399.6761 1.3683000E-02 400.1582 0.9739340 400.6403 2.120735 401.1224 2.143177 401.6046 1.206993 402.0867 0.6424640 402.5688 0.9793090 403.0509 1.538994 403.5330 1.380215 404.0151 0.5568430 404.4973 8.1828997E-02 404.9794 0.6053280 405.4615 1.643021 405.9436 2.366150 406.4257 2.631233 406.9078 2.781593 407.3900 3.155823 407.8721 3.761494 408.3542 4.308235 408.8363 4.839455 409.3184 5.185169 409.8005 5.007519 410.2827 4.467838 410.7648 4.266479 411.2469 4.837513 411.7290 5.792313 412.2111 6.131321 412.6932 5.596500 413.1754 5.106846 413.6575 4.830795 414.1396 4.701729 414.6217 4.711838 415.1038 4.840687 415.5859 4.932728 416.0681 4.812546 416.5502 4.421333 417.0323 3.913074 417.5144 3.201866 417.9965 2.641846 418.4786 2.454704 418.9608 2.402245 419.4429 1.918533 419.9250 0.7082180 420.4071 0.7054980 420.8892 1.023872 421.3713 0.7283710 421.8535 1.913788 422.3356 2.396500 422.8177 2.365822 423.2998 1.644337 423.7819 0.3976860 424.2640 0.6201290 424.7462 0.4499860 425.2283 1.090481 425.7104 1.829155 426.1925 0.4917870 426.6746 0.4030230 427.1567 0.2963640 427.6389 1.809536 428.1210 2.877815 428.6031 2.867577 429.0852 2.238178 429.5673 1.849243 430.0494 1.694885 430.5316 1.800060 431.0137 2.292233 431.4958 2.930244 431.9779 3.628456 432.4600 4.377537 432.9421 5.092735 433.4243 5.671215 433.9064 6.110954 434.3885 6.595543 434.8706 7.048523 435.3527 7.775177 435.8348 9.209064 436.3170 11.00024 436.7991 12.57649 437.2812 13.66537 437.7633 14.66436 438.2454 15.86297 438.7275 17.26694 439.2097 18.88723 439.6918 20.78025 440.1739 22.81944 440.6560 24.87786 441.1381 27.00387 441.6202 28.88017 442.1024 30.02468 442.5845 31.06519 443.0666 32.58014 443.5487 34.63910 444.0308 37.35982 444.5129 40.90194 444.9951 45.18174 445.4772 49.56977 445.9593 54.07720 446.4414 58.62621 446.9235 63.62226 447.4056 68.49645 447.8878 72.27280 448.3699 74.66171 448.8520 76.50073 449.3341 79.12479 449.8162 83.16976 450.2983 85.99580 450.7805 87.25370 451.2626 87.79893 451.7447 88.03245 452.2268 87.95499 452.7089 87.35917 453.1910 86.05704 453.6732 84.23452 454.1553 82.66527 454.6374 81.32557 455.1195 80.30177 455.6016 79.68063 456.0837 79.30388 456.5659 78.99277 457.0480 78.73225 457.5301 78.74068 458.0122 79.35923 458.4943 80.57560 458.9764 81.68095 459.4586 82.67607 459.9407 83.50212 460.4228 83.99539 460.9049 84.34428 461.3870 84.94225 461.8691 86.13427 462.3513 87.28008 462.8334 87.51461 463.3155 86.86961 463.7976 86.14983 464.2797 85.69389 464.7618 85.14138 465.2440 83.98473 465.7261 82.22134 466.2082 80.44053 466.6903 78.63262 467.1724 77.01663 467.6545 76.02506 468.1367 75.64758 468.6188 75.19237 469.1009 74.22101 469.5830 72.79499 470.0651 71.20253 470.5472 69.09632 471.0294 67.29486 471.5115 66.17758 471.9936 65.40891 472.4757 64.47972 472.9578 63.28857 473.4399 62.26295 473.9221 61.99122 474.4042 62.70052 474.8863 62.83511 475.3684 61.70256 475.8505 60.79813 476.3326 60.76813 476.8148 61.32715 477.2969 61.94240 477.7790 62.35100 478.2611 62.70206 478.7432 63.30507 479.2253 64.17005 479.7075 65.30814 480.1896 66.93222 480.6717 68.65420 481.1538 70.20522 481.6359 71.63921 482.1180 73.23975 482.6002 75.15842 483.0823 77.39964 483.5644 80.11077 484.0465 83.43182 484.5286 86.64833 485.0107 89.14235 485.4929 91.52988 485.9750 94.58397 486.4571 98.42886 486.9392 102.5912 487.4213 106.9581 487.9034 111.4169 488.3856 115.7085 488.8677 119.8307 489.3498 123.6972 489.8319 127.0937 490.3140 130.1451 490.7961 133.8099 491.2783 138.7424 491.7604 143.6135 492.2425 147.7963 492.7246 151.5534 493.2067 155.2554 493.6888 159.0273 494.1710 162.8347 494.6531 166.5578 495.1352 170.1961 495.6173 173.7381 496.0994 177.1362 496.5815 180.5395 497.0637 184.1812 497.5458 187.8409 498.0279 190.9870 498.5100 193.3230 498.9921 195.2551 499.4742 197.6497 499.9564 200.2934 500.4385 203.6035 500.9206 208.4818 501.4027 213.3439 501.8848 217.3702 502.3669 220.5081 502.8491 222.9150 503.3312 224.5930 503.8133 225.6728 504.2954 226.6874 504.7775 227.7921 505.2596 227.7214 505.7418 225.6012 506.2239 222.1755 506.7060 218.4684 507.1881 214.4994 507.6702 210.2688 508.1523 206.0865 508.6345 201.5205 509.1166 195.7258 509.5987 188.5399 510.0808 180.7369 510.5629 172.9159 511.0450 165.0973 511.5272 157.1424 512.0093 148.6046 512.4914 140.4297 512.9735 133.1300 513.4556 126.2281 513.9377 118.9261 514.4199 111.0995 514.9020 103.2453 515.3841 95.99559 515.8662 89.28415 516.3483 83.70514 516.8304 80.25229 517.3126 76.93140 517.7947 73.22714 518.2768 69.31588 518.7589 65.44617 519.2410 61.70495 519.7231 58.21639 520.2053 55.22610 520.6874 52.77908 521.1695 50.24292 521.6516 47.39066 522.1337 44.62650 522.6158 42.10201 523.0980 39.85593 523.5801 38.02072 524.0622 36.88020 524.5443 35.94616 525.0264 34.71608 525.5085 33.22863 525.9907 31.73800 526.4728 30.26799 526.9549 28.96509 527.4370 28.27026 527.9191 28.43361 528.4012 27.54734 528.8834 24.16127 529.3655 20.74813 529.8476 19.37222 530.3297 19.46900 530.8118 19.05579 531.2939 17.01291 531.7761 14.15015 532.2582 12.59962 532.7403 13.50873 533.2224 13.62812 533.7045 12.21198 534.1866 10.70334 534.6688 10.06835 535.1509 10.12439 535.6330 10.07001 536.1151 9.358418 536.5972 8.214714 537.0793 7.200993 537.5615 6.324238 538.0436 5.574749 538.5257 5.028950 539.0078 4.564293 539.4899 3.975403 539.9720 3.282478 540.4542 2.918667 540.9363 3.648056 541.4184 4.558491 541.9005 3.888203 542.3826 1.706474 542.8647 0.4637370 543.3469 1.825832 543.8290 4.539501 544.3111 5.224686 544.7932 2.906536 545.2753 1.182739 545.7574 1.196873 546.2396 1.536701 546.7217 0.6702580 547.2038 1.172138 547.6859 2.366096 548.1680 1.656910 548.6501 0.3776740 549.1323 1.084682 549.6144 0.7551460 550.0965 1.815079 550.5786 1.333073 551.0607 0.3606000 551.5428 0.5784910 552.0250 1.314754 552.5071 1.632881 552.9892 1.261433 553.4713 0.3957060 553.9534 0.5245670 554.4355 1.597130 554.9177 2.163338 555.3998 1.392624 555.8819 0.4022520 556.3640 0.9916380 556.8461 3.478573 557.3282 5.100426 557.8104 4.121544 558.2925 2.108181 558.7746 0.7943190 559.2567 0.2735020 559.7388 7.3246002E-02 560.2209 8.6250000E-02 560.7031 0.1404650 561.1852 0.1201740 561.6673 1.402573 562.1494 1.989330 562.6315 1.041607 563.1136 3.0060001E-02 563.5958 0.2526660 564.0779 1.484711 564.5600 2.531136 565.0421 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