#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:35:10 +0300 (Thu, 24 May 2018) $ #$Revision: 747 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000251.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_1000251 loop_ _publ_author_name 'Sugimoto, K.' 'Dinnebier, R. E.' 'Schlecht, T.' _publ_section_title ; Crystal structure of dehydrated chlorartinite by X-ray powder diffraction Note: this is a dehydrated chlorartinite ; _journal_name_full 'Powder Diffraction' _journal_page_first 64 _journal_page_last 67 _journal_paper_doi 10.1154/1.2436546 _journal_volume 22 _journal_year 2007 _chemical_compound_source Synthetic _chemical_formula_sum 'C H5 Cl Mg2 O6' _chemical_name_mineral Chlorartinite _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 22.6791 _cell_length_b 22.6791 _cell_length_c 7.22336 _cell_volume 3217.522 _exptl_crystal_density_diffrn 1.831 _cod_original_sg_symbol_H-M 'R 3 c' _cod_original_formula_sum 'Mg2 C O6 Cl H5' _cod_database_code 9014993 _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 R060878.rod _rod_data_source.block 3500000 _rod_database.code 1000251 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 9014993 COD http://www.crystallography.net/cod/9014993.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 177.1069 0.0000000E+00 177.5890 0.2240140 178.0711 0.2321470 178.5532 0.6048280 179.0353 2.345276 179.5175 4.177223 179.9996 5.283981 180.4817 6.152542 180.9638 7.968430 181.4459 11.05190 181.9280 14.52656 182.4102 17.43356 182.8923 19.73787 183.3744 21.71843 183.8565 23.56949 184.3386 25.20729 184.8207 26.29810 185.3029 26.74377 185.7850 26.73875 186.2671 26.56149 186.7492 26.20939 187.2313 25.72052 187.7134 24.99162 188.1956 24.09802 188.6777 23.42706 189.1598 23.03651 189.6419 22.89432 190.1240 22.93629 190.6061 23.16470 191.0883 23.57111 191.5704 24.11995 192.0525 24.82628 192.5346 25.80745 193.0167 27.11659 193.4988 28.58783 193.9810 29.64516 194.4631 30.19363 194.9452 30.58600 195.4273 30.38808 195.9094 29.61972 196.3915 29.14193 196.8737 29.14394 197.3558 29.53011 197.8379 30.05345 198.3200 30.75616 198.8021 31.41719 199.2842 31.83505 199.7664 32.01285 200.2485 32.06416 200.7306 31.92089 201.2127 31.66766 201.6948 31.84610 202.1769 32.55017 202.6591 33.39336 203.1412 33.91812 203.6233 34.04529 204.1054 34.50929 204.5875 35.65607 205.0696 37.35376 205.5518 38.31616 206.0339 38.36765 206.5160 38.09848 206.9981 38.10693 207.4802 38.43985 207.9623 38.85836 208.4445 39.50447 208.9266 40.33410 209.4087 40.01173 209.8908 38.09860 210.3729 35.84183 210.8550 34.73248 211.3372 35.18287 211.8193 35.34107 212.3014 34.68368 212.7835 33.21904 213.2656 31.83711 213.7477 30.48193 214.2299 29.27536 214.7120 28.42260 215.1941 28.04152 215.6762 27.64366 216.1583 27.04681 216.6404 26.23135 217.1226 25.72368 217.6047 25.71717 218.0868 25.78613 218.5689 25.36091 219.0510 24.19379 219.5331 23.20512 220.0153 22.55559 220.4974 22.24924 220.9795 21.75813 221.4616 20.94775 221.9437 19.98723 222.4258 19.09048 222.9080 18.40257 223.3901 17.61552 223.8722 16.34540 224.3543 14.44192 224.8364 13.16012 225.3185 12.74933 225.8007 12.74393 226.2828 12.55927 226.7649 12.07275 227.2470 11.35838 227.7291 10.68726 228.2112 9.941437 228.6934 9.291496 229.1755 8.935829 229.6576 8.894775 230.1397 8.802254 230.6218 8.540611 231.1039 8.369652 231.5861 8.325905 232.0682 8.442139 232.5503 8.523415 233.0324 8.594063 233.5145 8.616165 233.9966 8.548538 234.4788 8.331543 234.9609 8.009102 235.4430 7.741226 235.9251 7.510811 236.4072 7.617683 236.8893 8.375938 237.3715 9.222534 237.8536 9.349670 238.3357 8.085960 238.8178 7.238663 239.2999 7.378326 239.7820 8.673347 240.2642 9.633850 240.7463 10.24073 241.2284 10.56307 241.7105 10.61858 242.1926 10.14912 242.6747 9.838203 243.1569 9.811203 243.6390 10.06581 244.1211 10.69172 244.6032 11.97655 245.0853 13.38434 245.5674 14.26455 246.0496 14.31789 246.5317 14.38519 247.0138 14.68312 247.4959 15.24442 247.9780 15.68156 248.4601 16.02614 248.9423 16.22807 249.4244 16.21961 249.9065 15.93993 250.3886 15.58015 250.8707 15.17239 251.3528 14.72697 251.8350 14.24980 252.3171 13.75687 252.7992 13.20651 253.2813 12.55229 253.7634 11.81436 254.2455 10.94081 254.7277 9.896797 255.2098 8.672913 255.6919 7.380890 256.1740 5.822052 256.6561 4.437943 257.1382 3.764854 257.6204 4.186485 258.1025 4.364014 258.5846 3.994415 259.0667 3.104431 259.5488 2.280853 260.0309 1.559853 260.5131 0.8807980 260.9952 0.1561200 261.4773 0.7571640 261.9594 1.309685 262.4415 1.282562 262.9236 0.7517930 263.4058 0.5180890 263.8879 0.6925660 264.3700 0.9708250 264.8521 1.121780 265.3342 1.111099 265.8163 1.077339 266.2985 1.041702 266.7806 0.9993740 267.2627 0.8925550 267.7448 0.6633000 268.2269 0.5059890 268.7090 0.6407780 269.1912 1.204498 269.6733 1.441269 270.1554 1.156357 270.6375 0.5103380 271.1196 0.1516800 271.6017 0.1471710 272.0839 0.2583080 272.5660 0.3242950 273.0481 0.3281100 273.5302 0.3860320 274.0123 0.5159530 274.4944 0.6956480 274.9766 0.9162600 275.4587 1.229904 275.9408 1.400681 276.4229 1.136215 276.9050 0.3664020 277.3871 9.2216000E-02 277.8693 0.5605320 278.3514 1.358765 278.8335 1.518982 279.3156 0.9453280 279.7977 0.3100660 280.2798 6.3621998E-02 280.7620 0.1750030 281.2441 4.2039999E-03 281.7262 0.5897140 282.2083 1.211609 282.6904 1.007164 283.1725 8.5800000E-02 283.6547 1.054367 284.1368 1.265427 284.6189 0.7991410 285.1010 0.6721730 285.5831 0.9739840 286.0652 1.425499 286.5474 1.631767 287.0295 1.597519 287.5116 1.495430 287.9937 1.358025 288.4758 1.202110 288.9579 1.171234 289.4401 1.292870 289.9222 1.396294 290.4043 1.177391 290.8864 0.6898960 291.3685 0.3697200 291.8506 0.4882280 292.3328 0.8857570 292.8149 1.118195 293.2970 1.185432 293.7791 1.110100 294.2612 0.8091890 294.7433 0.3533780 295.2255 2.6085000E-02 295.7076 9.7434998E-02 296.1897 2.2041000E-02 296.6718 0.3944400 297.1539 1.138687 297.6360 1.739090 298.1182 1.629089 298.6003 1.056046 299.0824 0.6217350 299.5645 0.4525990 300.0466 0.5383380 300.5287 1.057259 301.0109 1.930504 301.4930 2.607780 301.9751 2.505180 302.4572 1.968086 302.9393 1.579750 303.4214 1.477219 303.9036 1.529533 304.3857 1.642937 304.8678 1.804420 305.3499 1.966621 305.8320 2.085274 306.3141 2.194420 306.7963 2.362801 307.2784 2.651245 307.7605 2.856087 308.2426 2.599464 308.7247 2.108788 309.2068 1.930260 309.6890 2.689545 310.1711 3.680756 310.6532 4.232674 311.1353 4.186005 311.6174 4.138535 312.0995 4.588646 312.5817 5.270393 313.0638 5.760651 313.5459 5.741234 314.0280 5.589470 314.5101 5.510445 314.9922 5.519470 315.4744 5.597427 315.9565 5.862900 316.4386 6.153755 316.9207 6.283310 317.4028 6.209305 317.8849 5.954712 318.3671 5.360130 318.8492 4.454941 319.3313 3.847450 319.8134 4.063080 320.2955 4.514183 320.7776 4.732590 321.2598 4.441925 321.7419 4.043930 322.2240 3.553841 322.7061 3.004822 323.1882 2.551910 323.6703 2.214653 324.1525 1.986176 324.6346 1.874138 325.1167 2.067558 325.5988 2.131065 326.0809 1.916550 326.5630 1.517578 327.0452 1.204277 327.5273 1.020363 328.0094 0.9663770 328.4915 1.063011 328.9736 1.345215 329.4557 1.632416 329.9379 2.025398 330.4200 2.386246 330.9021 2.473206 331.3842 2.009476 331.8663 1.628761 332.3484 1.538010 332.8306 1.801483 333.3127 1.887856 333.7948 1.655472 334.2769 1.414185 334.7590 1.562210 335.2411 2.344223 335.7233 2.813660 336.2054 2.634293 336.6875 1.903275 337.1696 1.686745 337.6517 2.225067 338.1339 2.811996 338.6160 2.764763 339.0981 1.885223 339.5802 1.258194 340.0623 1.099762 340.5444 1.325607 341.0266 1.571777 341.5087 1.812241 341.9908 1.949524 342.4729 1.840309 342.9550 1.485611 343.4371 1.429733 343.9193 1.784386 344.4014 2.307617 344.8835 2.502068 345.3656 2.371048 345.8477 2.342995 346.3298 2.814621 346.8120 3.611938 347.2941 3.879562 347.7762 3.532768 348.2583 3.024010 348.7404 2.870552 349.2225 3.010506 349.7047 3.205559 350.1868 3.452332 350.6689 3.655426 351.1510 3.602203 351.6331 3.293182 352.1152 2.955200 352.5974 2.756287 353.0795 2.658195 353.5616 2.602066 354.0437 2.589912 354.5258 2.630981 355.0079 2.721634 355.4901 2.847542 355.9722 2.999702 356.4543 3.262581 356.9364 3.495247 357.4185 3.534508 357.9006 3.286041 358.3828 3.076836 358.8649 3.126434 359.3470 3.338104 359.8291 3.549026 360.3112 3.665131 360.7933 3.767685 361.2755 3.990822 361.7576 4.400742 362.2397 4.545387 362.7218 3.881493 363.2039 2.993042 363.6860 2.539818 364.1682 3.231163 364.6503 3.844307 365.1324 3.812996 365.6145 3.173424 366.0966 2.952240 366.5787 3.804184 367.0609 4.815979 367.5430 5.413399 368.0251 5.147629 368.5072 4.919991 368.9893 4.823112 369.4714 4.813927 369.9536 4.751053 370.4357 4.559090 370.9178 4.392776 371.3999 4.307617 371.8820 4.294380 372.3641 4.399872 372.8463 4.727287 373.3284 5.103882 373.8105 5.217491 374.2926 4.872322 374.7747 4.718712 375.2568 5.059990 375.7390 5.889030 376.2211 6.215645 376.7032 5.855667 377.1853 5.387672 377.6674 5.477081 378.1495 6.222359 378.6317 6.605141 379.1138 6.300774 379.5959 5.588028 380.0780 5.334030 380.5601 5.567795 381.0422 5.962151 381.5244 6.370148 382.0065 6.775429 382.4886 7.057602 382.9707 7.210350 383.4528 7.250664 383.9349 7.127769 384.4171 6.877121 384.8992 6.709770 385.3813 6.763229 385.8634 6.959740 386.3455 7.176353 386.8276 7.411720 387.3098 7.667007 387.7919 7.975342 388.2740 8.297104 388.7561 8.550964 389.2382 8.599098 389.7203 8.670372 390.2025 9.000366 390.6846 9.545364 391.1667 10.08695 391.6488 10.51569 392.1309 10.87046 392.6130 11.21296 393.0952 11.63013 393.5773 11.86153 394.0594 11.60131 394.5415 11.09593 395.0236 10.80376 395.5057 11.10516 395.9879 11.43859 396.4700 11.62871 396.9521 11.67847 397.4342 11.47620 397.9163 10.71217 398.3984 9.837814 398.8806 9.260490 399.3627 9.376709 399.8448 9.366959 400.3269 9.160179 400.8090 8.756142 401.2911 8.157471 401.7733 7.144905 402.2554 6.192123 402.7375 5.540405 403.2196 5.238068 403.7017 5.155579 404.1838 5.447899 404.6660 5.839058 405.1481 5.761703 405.6302 5.107712 406.1123 4.381516 406.5944 3.716431 407.0765 3.143677 407.5587 2.762054 408.0408 2.568108 408.5229 2.465179 409.0050 2.334633 409.4871 2.178482 409.9692 2.025024 410.4514 1.867355 410.9335 1.724983 411.4156 1.655121 411.8977 1.656242 412.3798 1.653885 412.8619 1.572487 413.3441 1.452164 413.8262 1.367638 414.3083 1.334587 414.7904 1.309364 415.2725 1.300743 415.7546 1.271324 416.2368 1.141289 416.7189 0.6037060 417.2010 0.1465070 417.6831 0.3092040 418.1652 1.060875 418.6473 1.657043 419.1295 1.647446 419.6116 1.309677 420.0937 0.8594280 420.5758 0.1449580 421.0579 0.3858950 421.5400 0.5666810 422.0222 0.4626160 422.5043 0.2398530 422.9864 0.2782520 423.4685 0.7223210 423.9506 0.9261630 424.4327 0.7885360 424.9149 0.7191850 425.3970 0.7914280 425.8791 0.9064480 426.3612 0.9707870 426.8433 0.9977420 427.3254 0.9582750 427.8076 0.8111420 428.2897 0.5846480 428.7718 0.4195020 429.2539 0.2845230 429.7360 0.2720490 430.2181 0.5542980 430.7003 1.245293 431.1824 1.389832 431.6645 0.7839050 432.1466 9.8793000E-02 432.6287 0.4154820 433.1108 0.1529770 433.5930 0.1454390 434.0751 0.2794880 434.5572 0.2927090 435.0393 0.3094410 435.5214 0.3300090 436.0035 0.3777240 436.4857 0.5351180 436.9678 0.7396770 437.4499 0.8222810 437.9320 0.6902770 438.4141 0.5358660 438.8962 0.5879970 439.3784 0.7933120 439.8605 1.006226 440.3426 1.193970 440.8247 1.314331 441.3068 1.300735 441.7889 1.151711 442.2711 1.019890 442.7532 1.078682 443.2353 1.151093 443.7174 1.053810 444.1995 0.3478010 444.6816 0.1284330 445.1638 2.6900999E-02 445.6459 0.6632840 446.1280 1.089020 446.6101 0.9550930 447.0922 0.8008420 447.5743 0.9005810 448.0565 1.464813 448.5386 1.717575 449.0207 1.487106 449.5028 1.051682 449.9849 0.7633290 450.4670 0.6429750 450.9492 0.6291890 451.4313 0.7478790 451.9134 0.9626690 452.3955 1.073166 452.8776 1.070267 453.3597 0.9977260 453.8419 0.8416980 454.3240 0.6081310 454.8061 0.4819260 455.2882 0.4873960 455.7703 0.5837860 456.2524 0.7671890 456.7346 1.015785 457.2167 1.170212 457.6988 1.112411 458.1809 0.9422610 458.6630 0.8007740 459.1451 0.6908870 459.6273 0.6516570 460.1094 0.7877270 460.5915 0.9861450 461.0736 1.099831 461.5557 1.084381 462.0378 1.008720 462.5200 0.9534300 463.0021 0.8689730 463.4842 0.6589130 463.9663 4.1053999E-02 464.4484 0.5921480 464.9305 0.5528870 465.4127 0.1378020 465.8948 0.6047210 466.3769 0.4751590 466.8590 0.1736680 467.3411 7.0799999E-03 467.8232 0.1652760 468.3054 0.2259370 468.7875 0.1012650 469.2696 0.1170040 469.7517 0.1909710 470.2338 3.8215999E-02 470.7159 0.1021270 471.1981 0.1094820 471.6802 2.8648000E-02 472.1623 6.5017998E-02 472.6444 0.4694900 473.1265 0.8869250 473.6086 1.008347 474.0908 0.8372040 474.5729 0.5693590 475.0550 0.1770480 475.5371 0.1976240 476.0192 0.2481920 476.5013 6.1949999E-03 476.9835 0.2831950 477.4656 0.5513150 477.9477 0.7577210 478.4298 0.7901230 478.9119 0.6307300 479.3940 0.4844360 479.8762 0.6209490 480.3583 0.8518750 480.8404 0.9114690 481.3225 0.5785140 481.8046 0.2512280 482.2867 0.1881260 482.7689 0.2947770 483.2510 0.3263400 483.7331 3.1959999E-02 484.2152 0.2054820 484.6973 0.1682890 485.1794 0.2365260 485.6616 0.5117800 486.1437 0.5166630 486.6258 0.4351270 487.1079 0.4068300 487.5900 0.4740300 488.0721 0.5234220 488.5543 0.5607300 489.0364 0.5632400 489.5185 0.5304490 490.0006 0.4610520 490.4827 0.3799820 490.9648 0.3114240 491.4470 0.2487640 491.9291 0.1604310 492.4112 1.9699000E-02 492.8933 1.1848000E-02 493.3754 0.4152910 493.8575 1.149780 494.3397 1.463150 494.8218 1.071724 495.3039 0.4294280 495.7860 0.1533660 496.2681 0.1586990 496.7502 0.1541600 497.2324 0.1395340 497.7145 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