#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:00:47 +0300 (Thu, 24 May 2018) $ #$Revision: 866 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000350.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_1000350 loop_ _publ_author_name 'Aurivillius, K.' _publ_section_title ; Least-squares refinement of the crystal structures of orthorhombic HgO and of Hg2O2NaI Locality: synthetic ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 1305 _journal_page_last 1306 _journal_paper_doi 10.3891/acta.chem.scand.18-1305 _journal_volume 18 _journal_year 1964 _chemical_compound_source R140877 _chemical_formula_sum 'Hg O' _chemical_name_mineral Montroydite _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 6.6129 _cell_length_b 5.5208 _cell_length_c 3.5219 _cell_volume 128.579 _exptl_crystal_density_diffrn 11.189 _cod_database_code 9012530 _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 R140877.rod _rod_data_source.block 3500000 _rod_database.code 1000350 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 9012530 COD http://www.crystallography.net/cod/9012530.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 89.78320 0.0000000E+00 90.26532 0.2439880 90.74744 1.7499999E-04 91.22955 0.3106990 91.71167 0.8876110 92.19379 1.427834 92.67590 1.913269 93.15802 2.222649 93.64014 2.020264 94.12225 1.700996 94.60437 1.158142 95.08649 0.6680220 95.56860 0.2339170 96.05072 2.1477001E-02 96.53284 1.1925000E-02 97.01495 8.4282003E-02 97.49707 1.6945001E-02 97.97919 0.2116170 98.46130 0.2720570 98.94342 2.6588000E-02 99.42554 0.6422880 99.90765 0.9261550 100.3898 0.7734830 100.8719 0.5274580 101.3540 0.7168430 101.8361 1.437698 102.3182 2.199974 102.8004 2.842072 103.2825 3.341942 103.7646 3.801903 104.2467 4.129791 104.7288 4.460541 105.2109 5.139679 105.6931 6.385345 106.1752 7.666672 106.6573 8.769615 107.1394 9.584579 107.6215 10.42281 108.1036 11.36720 108.5858 12.37518 109.0679 13.18181 109.5500 13.56651 110.0321 13.92706 110.5142 14.46976 110.9963 15.50971 111.4785 16.38902 111.9606 16.90757 112.4427 17.08778 112.9248 17.50311 113.4069 18.42027 113.8890 19.50143 114.3712 20.48905 114.8533 21.36295 115.3354 22.10100 115.8175 22.55777 116.2996 22.69414 116.7817 23.13632 117.2639 24.53036 117.7460 26.25639 118.2281 27.52864 118.7102 27.58830 119.1923 27.44292 119.6744 27.74327 120.1566 28.65392 120.6387 29.56142 121.1208 30.05231 121.6029 30.25562 122.0850 30.42407 122.5671 30.78692 123.0493 31.12933 123.5314 31.19257 124.0135 30.85057 124.4956 30.42059 124.9777 30.29359 125.4598 30.36967 125.9420 30.27791 126.4241 29.79774 126.9062 28.98048 127.3883 27.88240 127.8704 26.40606 128.3525 24.79498 128.8347 23.39107 129.3168 22.18380 129.7989 21.09919 130.2810 20.02618 130.7631 19.00662 131.2452 18.21337 131.7274 17.80130 132.2095 17.58495 132.6916 17.01994 133.1737 16.05453 133.6558 15.04354 134.1379 14.38039 134.6201 14.06430 135.1022 13.66612 135.5843 13.03892 136.0664 12.20207 136.5485 11.30682 137.0306 10.29218 137.5128 9.368622 137.9949 8.825989 138.4770 8.743378 138.9591 8.672760 139.4412 8.431038 139.9233 7.990936 140.4055 7.736298 140.8876 7.781723 141.3697 7.902603 141.8518 7.693375 142.3339 7.008331 142.8160 6.326202 143.2982 5.829384 143.7803 5.573677 144.2624 5.396065 144.7445 5.301224 145.2266 5.263451 145.7087 5.198029 146.1909 5.006271 146.6730 4.944427 147.1551 5.103943 147.6372 5.618401 148.1193 5.968948 148.6014 6.138771 149.0836 6.158890 149.5657 6.112465 150.0478 5.904518 150.5299 5.708954 151.0120 5.587227 151.4941 5.660172 151.9763 5.669769 152.4584 5.538513 152.9405 5.314484 153.4226 5.242699 153.9047 5.468498 154.3868 5.765121 154.8690 6.003426 155.3511 6.279236 155.8332 6.375732 156.3153 6.104568 156.7974 5.524620 157.2795 5.203079 157.7617 5.637108 158.2438 6.221237 158.7259 6.514908 159.2080 5.997963 159.6901 5.608925 160.1722 5.699997 160.6544 6.251472 161.1365 6.696167 161.6186 6.735901 162.1007 6.620102 162.5828 6.589539 163.0649 6.700676 163.5471 6.930023 164.0292 7.320641 164.5113 7.866669 164.9934 8.351120 165.4755 8.628365 165.9576 8.805260 166.4398 9.023628 166.9219 9.679123 167.4040 10.11421 167.8861 9.661835 168.3682 8.267242 168.8503 6.967918 169.3325 6.498428 169.8146 6.547272 170.2967 6.613937 170.7788 6.558136 171.2609 6.406227 171.7430 6.142387 172.2252 5.735992 172.7073 5.380844 173.1894 5.299194 173.6715 5.388672 174.1536 5.414322 174.6357 5.182404 175.1179 4.877289 175.6000 4.722183 176.0821 4.733658 176.5642 4.855194 177.0463 5.105392 177.5284 5.428604 178.0106 5.653107 178.4927 5.698074 178.9748 5.643997 179.4569 5.595856 179.9390 5.484756 180.4211 5.383606 180.9033 5.458710 181.3854 5.702499 181.8675 5.959747 182.3496 6.158752 182.8317 6.285553 183.3138 6.317596 183.7960 6.224197 184.2781 6.094284 184.7602 6.082962 185.2423 6.184845 185.7244 6.271667 186.2065 6.216888 186.6887 6.041031 187.1708 5.869156 187.6529 5.731644 188.1350 5.655777 188.6171 5.696426 189.0992 5.848114 189.5814 5.989502 190.0635 6.066696 190.5456 6.079102 191.0277 5.976273 191.5098 5.726608 191.9919 5.419846 192.4741 5.251648 192.9562 5.227386 193.4383 5.208832 193.9204 5.053207 194.4025 4.775742 194.8846 4.665237 195.3668 4.823746 195.8489 5.091721 196.3310 5.045349 196.8131 4.647110 197.2952 4.217422 197.7773 3.942093 198.2595 3.821701 198.7416 3.876709 199.2237 4.177765 199.7058 4.596939 200.1879 4.746567 200.6700 4.590378 201.1522 4.357010 201.6343 4.253571 202.1164 4.315521 202.5985 4.102005 203.0806 3.420914 203.5627 2.503510 204.0449 2.147827 204.5270 2.469452 205.0091 2.967926 205.4912 3.373123 205.9733 3.715347 206.4554 3.728943 206.9376 3.225296 207.4197 2.414993 207.9018 2.163254 208.3839 2.645004 208.8660 3.245438 209.3481 3.538010 209.8303 3.476089 210.3124 3.330002 210.7945 3.078400 211.2766 2.774170 211.7587 2.669373 212.2408 2.855042 212.7230 3.052536 213.2051 2.896286 213.6872 1.994156 214.1693 2.260315 214.6514 4.587479 215.1335 8.229797 215.6157 9.342041 216.0978 6.865112 216.5799 3.825180 217.0620 2.238861 217.5441 2.646210 218.0262 2.942535 218.5084 2.937683 218.9905 2.671677 219.4726 2.313004 219.9547 1.808990 220.4368 1.307709 220.9189 0.8911740 221.4011 0.5432280 221.8832 0.3534390 222.3653 0.4439390 222.8474 0.7047580 223.3295 0.5997620 223.8116 0.1393890 224.2938 0.8314060 224.7759 0.9978330 225.2580 0.2897640 225.7401 6.7855999E-02 226.2222 0.1625370 226.7043 0.8107600 227.1865 1.119492 227.6686 0.9009400 228.1507 0.6310730 228.6328 0.6099240 229.1149 1.002426 229.5970 1.256088 230.0792 1.307205 230.5613 1.196274 231.0434 1.080185 231.5255 0.9132690 232.0076 0.8102870 232.4897 0.8584440 232.9719 1.158615 233.4540 1.380478 233.9361 1.515427 234.4182 1.557571 234.9003 1.441895 235.3824 0.9376070 235.8646 0.6040040 236.3467 0.8161010 236.8288 2.122787 237.3109 2.721649 237.7930 2.253082 238.2751 1.099487 238.7573 0.4626620 239.2394 0.6036990 239.7215 0.8895260 240.2036 1.044037 240.6857 1.026810 241.1678 0.9691770 241.6500 0.8210450 242.1321 0.6524350 242.6142 0.6581570 243.0963 1.030304 243.5784 1.294266 244.0605 1.202972 244.5427 0.4926760 245.0248 0.1110380 245.5069 0.2011570 245.9890 0.5568390 246.4711 0.7416380 246.9532 0.7117610 247.4354 0.5695500 247.9175 0.3490600 248.3996 2.4124000E-02 248.8817 0.3394470 249.3638 0.8651280 249.8459 1.362503 250.3281 1.425583 250.8102 0.7498780 251.2923 0.1803740 251.7744 2.1423001E-02 252.2565 0.3529050 252.7386 0.7549440 253.2208 1.300186 253.7029 1.868149 254.1850 2.285110 254.6671 2.520248 255.1492 2.646362 255.6313 2.630035 256.1135 2.417404 256.5956 2.433884 257.0777 2.798462 257.5598 3.269913 258.0419 3.468826 258.5240 3.174057 259.0062 3.083862 259.4883 3.509583 259.9704 4.495255 260.4525 5.045807 260.9346 4.991547 261.4167 4.672043 261.8989 4.476013 262.3810 4.431244 262.8631 4.519211 263.3452 4.795914 263.8273 5.270279 264.3094 5.458511 264.7916 5.257736 265.2737 4.936523 265.7558 4.763809 266.2379 4.763062 266.7200 4.938202 267.2021 5.405273 267.6843 6.089142 268.1664 6.276489 268.6485 5.774658 269.1306 5.161896 269.6127 4.989243 270.0948 5.399994 270.5770 5.594528 271.0591 5.336533 271.5412 4.733368 272.0233 4.487762 272.5054 4.735565 272.9875 4.994995 273.4697 4.857910 273.9518 4.236618 274.4339 3.833374 274.9160 3.805756 275.3981 4.013870 275.8802 3.891052 276.3624 3.328247 276.8445 2.821701 277.3266 2.800079 277.8087 3.314438 278.2908 3.434875 278.7729 2.967255 279.2551 2.208908 279.7372 1.875381 280.2193 2.045837 280.7014 2.258057 281.1835 2.225204 281.6656 1.915390 282.1478 1.624283 282.6299 1.396225 283.1120 1.279526 283.5941 1.225235 284.0762 1.196045 284.5583 1.231003 285.0405 1.346848 285.5226 1.590988 286.0047 2.095612 286.4868 2.843658 286.9689 3.817139 287.4510 5.194244 287.9332 6.958694 288.4153 8.544174 288.8974 9.516876 289.3795 10.09967 289.8616 11.06752 290.3438 12.43231 290.8259 14.00589 291.3080 15.63716 291.7901 17.31793 292.2722 19.11314 292.7543 21.04160 293.2365 23.10907 293.7186 25.15041 294.2007 27.10303 294.6828 29.26071 295.1649 32.03770 295.6470 35.38159 296.1292 39.07417 296.6113 42.99283 297.0934 47.10249 297.5755 51.46988 298.0576 56.12325 298.5397 60.99884 299.0219 66.03644 299.5040 71.34106 299.9861 76.96399 300.4682 82.74173 300.9503 89.13516 301.4324 96.91553 301.9146 105.9100 302.3967 115.6924 302.8788 125.4940 303.3609 135.9560 303.8430 147.8895 304.3251 161.4987 304.8073 176.2340 305.2894 191.6470 305.7715 207.8149 306.2536 225.3895 306.7357 243.9435 307.2178 264.3092 307.7000 287.1448 308.1821 312.5429 308.6642 339.9947 309.1463 369.3329 309.6284 400.2984 310.1105 432.9688 310.5927 466.9784 311.0748 502.4735 311.5569 540.2451 312.0390 580.2948 312.5211 621.1536 313.0032 661.5131 313.4854 702.9296 313.9675 746.5243 314.4496 793.5349 314.9317 841.9058 315.4138 891.2655 315.8959 941.4655 316.3781 993.0103 316.8602 1045.044 317.3423 1098.591 317.8244 1154.202 318.3065 1211.410 318.7886 1271.451 319.2708 1334.130 319.7529 1399.574 320.2350 1468.416 320.7171 1541.152 321.1992 1616.278 321.6813 1692.986 322.1635 1771.272 322.6456 1850.834 323.1277 1933.694 323.6098 2017.439 324.0919 2098.386 324.5740 2177.408 325.0562 2251.148 325.5383 2319.807 326.0204 2385.182 326.5025 2438.009 326.9846 2478.424 327.4667 2505.616 327.9489 2519.301 328.4310 2522.380 328.9131 2508.978 329.3952 2477.224 329.8773 2427.004 330.3594 2364.005 330.8416 2285.566 331.3237 2197.396 331.8058 2103.222 332.2879 1999.190 332.7700 1894.818 333.2521 1788.550 333.7343 1681.345 334.2164 1577.171 334.6985 1475.892 335.1806 1379.560 335.6627 1289.255 336.1448 1206.334 336.6270 1127.545 337.1091 1052.989 337.5912 983.3162 338.0733 918.9366 338.5554 860.8176 339.0375 806.9068 339.5197 756.5051 340.0018 710.0510 340.4839 666.2588 340.9660 625.8660 341.4481 588.3021 341.9302 554.0203 342.4124 522.8029 342.8945 493.8849 343.3766 466.7987 343.8587 441.7522 344.3408 418.5464 344.8229 397.3293 345.3051 377.7835 345.7872 359.9795 346.2693 343.8026 346.7514 327.9569 347.2335 312.1904 347.7156 296.9098 348.1978 283.1920 348.6799 270.9425 349.1620 259.5527 349.6441 248.7401 350.1262 238.6305 350.6083 229.5486 351.0905 221.5042 351.5726 213.8664 352.0547 205.7894 352.5368 197.5400 353.0189 189.8760 353.5010 183.6284 353.9832 177.9653 354.4653 171.7774 354.9474 164.9214 355.4295 158.2701 355.9116 152.4599 356.3937 147.2554 356.8759 142.4075 357.3580 137.8001 357.8401 133.4276 358.3222 129.3967 358.8043 125.6205 359.2864 121.8629 359.7686 117.9082 360.2507 113.9386 360.7328 110.1379 361.2149 106.4640 361.6970 103.0452 362.1791 100.1391 362.6613 97.52728 363.1434 94.71237 363.6255 91.14981 364.1076 87.65878 364.5897 84.65240 365.0718 82.39569 365.5540 80.03937 366.0361 77.24634 366.5182 74.34888 367.0003 71.76962 367.4824 69.94351 367.9645 67.94095 368.4467 65.51184 368.9288 62.67908 369.4109 59.89862 369.8930 57.00510 370.3751 54.31320 370.8572 52.06656 371.3394 50.72235 371.8215 49.12332 372.3036 46.98590 372.7857 44.50232 373.2678 42.45337 373.7499 41.12332 374.2321 39.63727 374.7142 37.46225 375.1963 34.26395 375.6784 32.11600 376.1605 31.29953 376.6426 31.02878 377.1248 30.17313 377.6069 28.64188 378.0890 27.09000 378.5711 25.78500 379.0532 24.67935 379.5353 23.43478 380.0175 22.02145 380.4996 20.43796 380.9817 18.50961 381.4638 16.33594 381.9459 14.58780 382.4280 13.43661 382.9102 12.72626 383.3923 12.40240 383.8744 12.41125 384.3565 12.19543 384.8386 11.19919 385.3207 9.748535 385.8029 8.520813 386.2850 7.584473 386.7671 6.825317 387.2492 6.103119 387.7313 5.467041 388.2134 5.037903 388.6956 4.812988 389.1777 4.839569 389.6598 5.547302 390.1419 6.886780 390.6240 7.574463 391.1061 6.182678 391.5883 3.953949 392.0704 2.214264 392.5525 1.562775 393.0346 1.165405 393.5167 0.6530760 393.9988 8.1207000E-02 394.4810 0.3804930 394.9631 0.5320430 395.4452 0.6478270 395.9273 0.9164730 396.4094 1.482117 396.8915 1.830688 397.3737 1.735046 397.8558 1.426697 398.3379 1.183472 398.8200 1.115784 399.3021 1.016632 399.7842 0.8380130 400.2664 0.5893250 400.7485 0.4480290 401.2306 0.4560850 401.7127 0.5332030 402.1948 0.6555180 402.6769 0.9542850 403.1591 0.9762270 403.6412 0.4674380 404.1233 0.2254330 404.6054 0.1020810 405.0875 1.213593 405.5696 2.225861 406.0518 2.044678 406.5339 0.6052860 407.0160 0.3740230 407.4981 1.679443 407.9802 3.254150 408.4623 3.499451 408.9445 2.437195 409.4266 1.448700 409.9087 0.8752140 410.3908 0.6044620 410.8729 0.4754030 411.3550 0.4765320 411.8372 0.4027710 412.3193 0.1125490 412.8014 0.7973330 413.2835 0.9264530 413.7656 0.3009640 414.2477 0.4558110 414.7299 0.7416690 415.2120 0.6422420 415.6941 0.3636780 416.1762 0.1736760 416.6583 0.7180790 417.1404 1.011932 417.6226 1.057465 418.1047 1.066345 418.5868 1.232361 419.0689 1.384552 419.5510 1.356506 420.0331 0.9321590 420.5153 0.5482790 420.9974 0.3103640 421.4795 0.2312930 421.9616 0.3507080 422.4437 1.183411 422.9258 1.799561 423.4080 1.678314 423.8901 0.4725650 424.3722 0.2975770 424.8543 0.2201840 425.3364 0.2225650 425.8185 0.5783690 426.3007 0.9274900 426.7828 1.086334 427.2649 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