#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:42:38 +0300 (Thu, 07 Jun 2018) $ #$Revision: 944 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100027.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_8100027 loop_ _publ_author_name 'Margulis, T. N.' 'Templeton, D. H.' _publ_section_title ; Crystal structure and hydrogen bonding of magnesium ammonium sulfate hexahydrate ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 344 _journal_page_last 357 _journal_paper_doi 10.1524/zkri.1962.117.5-6.344 _journal_volume 117 _journal_year 1962 _chemical_compound_source R070597 _chemical_formula_sum 'H20 Mg N2 O14 S2' _chemical_name_mineral Boussingaultite _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 107.14 _cell_angle_gamma 90 _cell_length_a 9.324 _cell_length_b 12.597 _cell_length_c 6.211 _cell_volume 697.110 _exptl_crystal_density_diffrn 1.718 _cod_original_formula_sum 'Mg S2 O14 N2 H20' _cod_database_code 9008087 _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 R070597.rod _rod_data_source.block 3500000 _rod_database.code 8100027 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 9008087 COD http://www.crystallography.net/cod/9008087.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 166.7258 0.0000000E+00 167.2079 13.32422 167.6900 73.28516 168.1721 209.7227 168.6542 312.2969 169.1363 399.9688 169.6185 497.6094 170.1006 607.8945 170.5827 721.5586 171.0648 839.6289 171.5469 957.5391 172.0290 1053.594 172.5112 1077.344 172.9933 1075.297 173.4754 1120.410 173.9575 1271.516 174.4396 1460.660 174.9217 1610.211 175.4039 1720.117 175.8860 1816.496 176.3681 1898.680 176.8502 1982.609 177.3323 2109.207 177.8144 2345.961 178.2966 2624.961 178.7787 2813.359 179.2608 2892.898 179.7429 2942.723 180.2250 3061.336 180.7071 3236.723 181.1893 3407.457 181.6714 3539.211 182.1535 3639.301 182.6356 3723.055 183.1177 3785.762 183.5998 3843.996 184.0820 3944.148 184.5641 4081.992 185.0462 4184.730 185.5283 4189.523 186.0104 4110.930 186.4925 4014.938 186.9747 3924.410 187.4568 3828.043 187.9389 3678.219 188.4210 3478.508 188.9031 3267.762 189.3852 3082.965 189.8673 2921.484 190.3495 2759.750 190.8316 2573.160 191.3137 2380.219 191.7958 2261.688 192.2779 2230.605 192.7600 2230.094 193.2422 2191.145 193.7243 2114.934 194.2064 2016.465 194.6885 1871.656 195.1706 1683.090 195.6527 1546.773 196.1349 1457.559 196.6170 1410.371 197.0991 1401.199 197.5812 1433.723 198.0633 1451.309 198.5454 1400.965 199.0276 1280.160 199.5097 1210.566 199.9918 1192.719 200.4739 1205.430 200.9560 1188.664 201.4381 1149.779 201.9203 1095.393 202.4024 1016.123 202.8845 912.2051 203.3666 803.7656 203.8487 684.3691 204.3308 561.7207 204.8130 453.8438 205.2951 367.2793 205.7772 285.6309 206.2593 180.4609 206.7414 41.12109 207.2235 59.31055 207.7057 106.1875 208.1878 97.47656 208.6699 35.15430 209.1520 101.6172 209.6341 251.2559 210.1162 334.8281 210.5983 319.0703 211.0805 326.5547 211.5626 399.0703 212.0447 563.9219 212.5268 682.5059 213.0089 721.8359 213.4910 733.0059 213.9732 773.4805 214.4553 865.7148 214.9374 963.4023 215.4195 1014.484 215.9016 986.2676 216.3837 1018.330 216.8659 1112.547 217.3480 1282.076 217.8301 1558.205 218.3122 2066.291 218.7943 2451.293 219.2764 2527.908 219.7586 2175.010 220.2407 1806.857 220.7228 1390.631 221.2049 975.8457 221.6870 745.8320 222.1691 805.9258 222.6513 890.3301 223.1334 824.1562 223.6155 504.1074 224.0976 274.1270 224.5797 216.3223 225.0618 289.3828 225.5440 296.9688 226.0261 201.0977 226.5082 86.60352 226.9903 21.44336 227.4724 29.90820 227.9545 34.49414 228.4367 20.70508 228.9188 12.22461 229.4009 31.74023 229.8830 28.61133 230.3651 21.46680 230.8472 29.36914 231.3293 66.99414 231.8115 92.91406 232.2936 95.49219 232.7757 72.11133 233.2578 51.62891 233.7399 40.02539 234.2220 26.37891 234.7042 5.636719 235.1863 80.40039 235.6684 133.9043 236.1505 139.5605 236.6326 78.01758 237.1147 61.89258 237.5969 118.5840 238.0790 205.1777 238.5611 247.9570 239.0432 201.8301 239.5253 181.3379 240.0074 234.3457 240.4896 402.4961 240.9717 518.2461 241.4538 567.6250 241.9359 568.3984 242.4180 555.1836 242.9001 517.4980 243.3823 479.5098 243.8644 447.8125 244.3465 411.3652 244.8286 408.9707 245.3107 469.1113 245.7928 558.3945 246.2750 577.8926 246.7571 495.3262 247.2392 390.7344 247.7213 301.5527 248.2034 236.0840 248.6855 172.3359 249.1677 109.9531 249.6498 48.84180 250.1319 10.58594 250.6140 74.25391 251.0961 128.5215 251.5782 166.5352 252.0603 186.4336 252.5425 193.4043 253.0246 184.0332 253.5067 161.0469 253.9888 142.3184 254.4709 131.0918 254.9530 119.5488 255.4352 99.64453 255.9173 60.13281 256.3994 40.97070 256.8815 56.38672 257.3636 101.7129 257.8458 121.2285 258.3279 103.2598 258.8100 76.83203 259.2921 68.48047 259.7742 92.82812 260.2563 97.48828 260.7385 63.31836 261.2206 6.117188 261.7027 33.33789 262.1848 1.175781 262.6669 48.64062 263.1490 63.62695 263.6311 36.50781 264.1133 3.957031 264.5954 26.10938 265.0775 53.80273 265.5596 97.88672 266.0417 177.2871 266.5238 248.8984 267.0060 251.4199 267.4881 153.0234 267.9702 90.88867 268.4523 111.5430 268.9344 215.0684 269.4165 281.4258 269.8987 303.4082 270.3808 299.9121 270.8629 285.6875 271.3450 253.1484 271.8271 240.2578 272.3092 265.1230 272.7914 327.6152 273.2735 378.1680 273.7556 419.1484 274.2377 443.9160 274.7198 429.9824 275.2019 365.1855 275.6841 333.0273 276.1662 375.7773 276.6483 492.8438 277.1304 572.9043 277.6125 608.7598 278.0946 623.7637 278.5768 650.1758 279.0589 688.3828 279.5410 722.4668 280.0231 737.3008 280.5052 735.4785 280.9873 780.1992 281.4695 884.2305 281.9516 1001.551 282.4337 1056.334 282.9158 1046.592 283.3979 1038.453 283.8800 1057.223 284.3622 1101.330 284.8443 1161.789 285.3264 1245.250 285.8085 1329.553 286.2906 1378.299 286.7727 1391.438 287.2549 1401.008 287.7370 1424.449 288.2191 1459.461 288.7012 1489.445 289.1833 1510.863 289.6654 1530.416 290.1476 1556.178 290.6297 1589.787 291.1118 1632.412 291.5939 1691.895 292.0760 1761.221 292.5581 1812.623 293.0403 1840.000 293.5224 1864.717 294.0045 1921.066 294.4866 2003.064 294.9687 2079.172 295.4508 2121.926 295.9330 2149.199 296.4151 2208.164 296.8972 2307.547 297.3793 2407.289 297.8614 2447.832 298.3435 2444.529 298.8257 2450.910 299.3078 2485.443 299.7899 2549.332 300.2720 2658.717 300.7541 2827.023 301.2362 2985.277 301.7184 3031.082 302.2005 3004.404 302.6826 3022.055 303.1647 3229.141 303.6468 3481.057 304.1289 3573.893 304.6110 3465.793 305.0931 3321.297 305.5753 3282.855 306.0574 3317.492 306.5395 3345.553 307.0216 3309.611 307.5037 3258.648 307.9858 3243.256 308.4680 3274.338 308.9501 3307.133 309.4322 3323.840 309.9143 3321.975 310.3964 3293.725 310.8785 3184.502 311.3607 3083.258 311.8428 3070.533 312.3249 3173.025 312.8070 3263.711 313.2891 3266.314 313.7712 3215.652 314.2534 3166.611 314.7355 3152.695 315.2176 3132.420 315.6997 3082.213 316.1818 2995.797 316.6639 2911.646 317.1461 2834.434 317.6282 2766.996 318.1103 2717.449 318.5924 2729.180 319.0745 2731.682 319.5566 2669.127 320.0388 2505.355 320.5209 2413.711 321.0030 2529.816 321.4851 2718.729 321.9672 2808.523 322.4493 2685.484 322.9315 2531.684 323.4136 2390.975 323.8957 2263.762 324.3778 2162.734 324.8599 2096.572 325.3420 2051.355 325.8242 2013.430 326.3063 1988.990 326.7884 1971.730 327.2705 1965.691 327.7526 1976.877 328.2347 1957.902 328.7169 1879.676 329.1990 1785.824 329.6811 1722.797 330.1632 1718.721 330.6453 1708.043 331.1274 1669.320 331.6096 1596.812 332.0917 1562.955 332.5738 1591.576 333.0559 1634.561 333.5380 1644.387 334.0201 1609.109 334.5023 1567.902 334.9844 1528.266 335.4665 1489.963 335.9486 1440.184 336.4307 1371.922 336.9128 1305.406 337.3950 1261.096 337.8771 1245.566 338.3592 1238.723 338.8413 1240.791 339.3234 1248.826 339.8055 1235.686 340.2877 1197.422 340.7698 1152.176 341.2519 1105.338 341.7340 1055.719 342.2161 1048.301 342.6982 1102.207 343.1804 1196.021 343.6624 1272.133 344.1446 1327.295 344.6267 1374.092 345.1088 1428.668 345.5909 1487.805 346.0730 1537.711 346.5551 1577.943 347.0373 1603.615 347.5194 1592.490 348.0015 1547.908 348.4836 1521.031 348.9657 1575.934 349.4478 1677.025 349.9300 1729.111 350.4121 1699.611 350.8942 1645.543 351.3763 1635.699 351.8584 1664.158 352.3405 1703.572 352.8227 1747.191 353.3048 1788.814 353.7869 1821.939 354.2690 1846.809 354.7511 1858.051 355.2332 1831.957 355.7154 1786.516 356.1975 1766.475 356.6796 1818.852 357.1617 1892.047 357.6438 1941.506 358.1259 1955.256 358.6081 1970.270 359.0902 2034.754 359.5723 2110.701 360.0544 2134.357 360.5365 2024.025 361.0186 1900.896 361.5008 1828.012 361.9829 1819.414 362.4650 1817.998 362.9471 1815.645 363.4292 1808.691 363.9113 1792.625 364.3935 1756.557 364.8756 1721.236 365.3577 1691.674 365.8398 1668.248 366.3219 1652.051 366.8040 1647.094 367.2862 1647.475 367.7683 1648.064 368.2504 1689.668 368.7325 1682.359 369.2146 1591.387 369.6967 1414.777 370.1789 1279.359 370.6610 1200.545 371.1431 1149.188 371.6252 1109.027 372.1073 1100.432 372.5894 1056.098 373.0716 949.4570 373.5537 795.9570 374.0358 699.8027 374.5179 682.0039 375.0000 678.3242 375.4821 644.3730 375.9643 574.7324 376.4464 512.4766 376.9285 462.7695 377.4106 423.4316 377.8927 386.5898 378.3748 351.1758 378.8570 327.5039 379.3391 329.8066 379.8212 354.1230 380.3033 363.1738 380.7854 352.5176 381.2675 327.4922 381.7497 286.5273 382.2318 231.8496 382.7139 191.3340 383.1960 193.5469 383.6781 217.8828 384.1602 210.5430 384.6423 162.6836 385.1245 117.0645 385.6066 134.8730 386.0887 192.3105 386.5708 227.1309 387.0529 188.8535 387.5350 127.7285 388.0172 97.75195 388.4993 101.2012 388.9814 110.6484 389.4635 105.9551 389.9456 96.77734 390.4277 95.76172 390.9099 113.3379 391.3920 134.8770 391.8741 158.5664 392.3562 182.5684 392.8383 190.6582 393.3204 182.1426 393.8026 151.6621 394.2847 95.15820 394.7668 51.50391 395.2489 155.2891 395.7310 164.6445 396.2131 100.5723 396.6953 53.58398 397.1774 44.06055 397.6595 47.55664 398.1416 52.05664 398.6237 44.12891 399.1058 57.70508 399.5880 120.4082 400.0701 199.7734 400.5522 224.3008 401.0343 178.3535 401.5164 100.0137 401.9985 8.988281 402.4807 164.8320 402.9628 272.0547 403.4449 326.7852 403.9270 335.8516 404.4091 298.7969 404.8912 203.4609 405.3734 112.8965 405.8555 44.01953 406.3376 3.712891 406.8197 34.07422 407.3018 46.90234 407.7839 42.24609 408.2661 7.820313 408.7482 52.77344 409.2303 94.77734 409.7124 102.6172 410.1945 88.47852 410.6766 72.04883 411.1588 54.24219 411.6409 44.39258 412.1230 39.75781 412.6051 49.46875 413.0872 99.23242 413.5693 214.4707 414.0515 331.8164 414.5336 380.2441 415.0157 376.3730 415.4978 375.3242 415.9799 411.4707 416.4620 460.9453 416.9442 496.0352 417.4263 501.7109 417.9084 534.5469 418.3905 661.3438 418.8726 827.4707 419.3547 946.2266 419.8369 930.4355 420.3190 913.9238 420.8011 960.5469 421.2832 1082.729 421.7653 1189.496 422.2474 1244.248 422.7296 1285.658 423.2117 1349.107 423.6938 1434.291 424.1759 1546.439 424.6580 1701.996 425.1401 1894.898 425.6223 2062.496 426.1043 2183.234 426.5865 2306.152 427.0686 2459.650 427.5507 2642.812 428.0328 2858.197 428.5149 3109.717 428.9970 3389.127 429.4792 3680.068 429.9613 3990.932 430.4434 4291.818 430.9255 4558.883 431.4076 4793.088 431.8897 5068.143 432.3719 5390.219 432.8540 5732.691 433.3361 6058.275 433.8182 6369.416 434.3003 6671.906 434.7824 6946.691 435.2646 7225.365 435.7467 7580.725 436.2288 8010.611 436.7109 8467.654 437.1930 8904.949 437.6751 9345.822 438.1573 9823.379 438.6394 10362.16 439.1215 10928.89 439.6036 11495.18 440.0857 12066.32 440.5678 12662.18 441.0500 13292.16 441.5321 13953.57 442.0142 14636.47 442.4963 15325.69 442.9784 16060.02 443.4605 16869.41 443.9427 17727.10 444.4248 18587.38 444.9069 19443.85 445.3890 20296.92 445.8711 21147.59 446.3532 21980.35 446.8354 22853.30 447.3175 23831.29 447.7996 24807.24 448.2817 25695.98 448.7638 26500.55 449.2459 27214.37 449.7281 27861.82 450.2102 28427.39 450.6923 28815.82 451.1744 29001.07 451.6565 29088.57 452.1386 29151.66 452.6208 29193.55 453.1029 29149.26 453.5850 29015.45 454.0671 28805.93 454.5492 28498.57 455.0313 28098.43 455.5135 27737.99 455.9956 27570.58 456.4777 27477.56 456.9598 27149.15 457.4419 26556.82 457.9240 25910.42 458.4062 25445.83 458.8883 25064.29 459.3704 24591.55 459.8525 23946.51 460.3346 23192.49 460.8167 22347.70 461.2989 21415.90 461.7810 20480.96 462.2631 19542.02 462.7452 18616.51 463.2273 17722.08 463.7094 16880.17 464.1916 16018.36 464.6737 15079.31 465.1558 14111.55 465.6379 13213.16 466.1200 12422.66 466.6021 11681.99 467.0842 10979.10 467.5663 10314.14 468.0485 9646.549 468.5306 8931.883 469.0127 8253.711 469.4948 7707.463 469.9769 7325.301 470.4590 6981.045 470.9412 6659.906 471.4233 6356.922 471.9054 6049.809 472.3875 5738.975 472.8696 5424.359 473.3517 5106.688 473.8339 4788.250 474.3160 4461.725 474.7981 4127.051 475.2802 3785.311 475.7623 3415.715 476.2444 3033.475 476.7266 2698.174 477.2087 2453.100 477.6908 2265.623 478.1729 2092.697 478.6550 1932.426 479.1371 1798.635 479.6193 1740.561 480.1014 1699.184 480.5835 1605.293 481.0656 1347.008 481.5477 1123.719 482.0298 1035.023 482.5120 1050.602 482.9941 1045.580 483.4762 987.4453 483.9583 902.4492 484.4404 796.5957 484.9225 635.7812 485.4047 526.2695 485.8868 492.2109 486.3689 498.3379 486.8510 497.0508 487.3331 494.4160 487.8152 473.6289 488.2974 427.3633 488.7795 357.3828 489.2616 282.0684 489.7437 192.4961 490.2258 127.7754 490.7079 150.1016 491.1901 252.6055 491.6722 279.3359 492.1543 181.6387 492.6364 43.49609 493.1185 8.302734 493.6006 64.25977 494.0828 138.3555 494.5649 213.8926 495.0470 273.2969 495.5291 283.4707 496.0112 238.3457 496.4933 188.6074 496.9755 165.5176 497.4576 161.3574 497.9397 165.6328 498.4218 198.3770 498.9039 216.9336 499.3860 193.5039 499.8682 137.0762 500.3503 91.17188 500.8324 73.31641 501.3145 65.26172 501.7966 58.11133 502.2787 50.60156 502.7609 47.55078 503.2430 59.84570 503.7251 71.27148 504.2072 52.81055 504.6893 17.49414 505.1714 68.09961 505.6536 73.80664 506.1357 41.07422 506.6178 34.61523 507.0999 61.95312 507.5820 87.63477 508.0641 77.29297 508.5462 35.83008 509.0284 0.8359380 509.5105 24.30078 509.9926 34.84375 510.4747 11.10938 510.9568 37.18750 511.4389 72.48242 511.9211 56.65625 512.4032 27.29297 512.8853 30.87500 513.3674 70.11914 513.8495 104.3242 514.3317 99.65039 514.8138 81.83984 515.2959 76.75195 515.7780 131.7539 516.2601 156.0391 516.7422 90.08398 517.2244 33.33789 517.7065 96.42188 518.1886 24.62500 518.6707 53.06250 519.1528 92.60156 519.6349 83.21484 520.1171 77.51953 520.5992 85.83203 521.0813 85.86719 521.5634 36.91406 522.0455 79.20117 522.5276 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