#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:21:43 +0300 (Thu, 24 May 2018) $ #$Revision: 674 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100018.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100018 loop_ _publ_author_name 'Ferraris, G.' 'Jones, D. W.' 'Yerkess, J.' _publ_section_title ; Determination of hydrogen atom positions in the crystal structure of pharmacolite, CaHAsO4(H2O)2, by neutron diffraction Locality: Andreasberg, Harz Mts, Lower Saxony, Germany ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 349 _journal_page_last 354 _journal_paper_doi 10.1107/S0567740871002206 _journal_volume 27 _journal_year 1971 _chemical_compound_source R050537 _chemical_formula_sum 'As Ca H5 O6' _chemical_name_mineral Pharmacolite _space_group_IT_number 9 _symmetry_space_group_name_Hall 'I -2ya' _symmetry_space_group_name_H-M 'I 1 a 1' _cell_angle_alpha 90 _cell_angle_beta 114.83 _cell_angle_gamma 90 _cell_length_a 5.9745 _cell_length_b 15.4340 _cell_length_c 6.2797 _cell_volume 525.525 _exptl_crystal_density_diffrn 2.730 _cod_original_formula_sum 'Ca As O6 H5' _cod_database_code 9007518 _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 R050537.rod _rod_data_source.block 3500000 _rod_database.code 2100018 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 9007518 COD http://www.crystallography.net/cod/9007518.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 126.6027 0.0000000E+00 127.0848 4.909424 127.5669 11.30444 128.0491 16.89575 128.5312 11.14856 129.0133 1.530884 129.4954 5.646851 129.9775 7.337769 130.4596 1.587280 130.9418 10.88147 131.4239 29.43970 131.9060 54.62585 132.3881 84.97632 132.8702 116.6851 133.3523 149.8434 133.8345 184.6812 134.3166 224.1193 134.7987 268.3921 135.2808 305.1256 135.7629 331.9401 136.2450 349.7876 136.7272 361.3132 137.2093 365.2401 137.6914 367.0571 138.1735 371.9333 138.6556 379.8257 139.1377 390.5637 139.6199 404.9287 140.1020 422.6892 140.5841 439.7705 141.0662 454.3562 141.5483 470.1753 142.0304 491.7563 142.5126 519.0209 142.9947 550.6611 143.4768 578.7668 143.9589 598.1338 144.4410 619.6764 144.9231 642.9518 145.4053 668.7006 145.8874 699.0332 146.3695 735.4825 146.8516 773.9985 147.3337 812.4956 147.8158 851.4414 148.2980 891.2290 148.7801 931.6520 149.2622 973.1743 149.7443 1015.490 150.2264 1061.380 150.7085 1106.685 151.1907 1149.484 151.6728 1190.675 152.1549 1229.674 152.6370 1266.456 153.1191 1301.197 153.6012 1333.222 154.0834 1364.086 154.5655 1390.746 155.0476 1412.360 155.5297 1427.430 156.0118 1438.522 156.4939 1445.486 156.9761 1448.747 157.4582 1449.216 157.9403 1449.928 158.4224 1446.243 158.9045 1435.412 159.3866 1413.930 159.8688 1389.078 160.3509 1360.850 160.8330 1330.222 161.3151 1301.656 161.7972 1281.528 162.2793 1261.624 162.7615 1235.605 163.2436 1193.238 163.7257 1152.490 164.2078 1120.646 164.6899 1096.972 165.1720 1076.675 165.6541 1057.103 166.1363 1039.776 166.6184 1026.198 167.1005 1017.147 167.5826 1011.668 168.0647 1009.092 168.5468 1009.406 169.0290 1012.946 169.5111 1018.967 169.9932 1028.509 170.4753 1043.060 170.9574 1063.955 171.4395 1089.309 171.9217 1117.292 172.4038 1147.903 172.8859 1183.531 173.3680 1227.558 173.8501 1278.244 174.3322 1334.141 174.8144 1395.496 175.2965 1460.664 175.7786 1526.269 176.2607 1591.615 176.7428 1656.837 177.2249 1722.477 177.7071 1786.948 178.1892 1849.364 178.6713 1911.265 179.1534 1970.225 179.6355 2022.029 180.1176 2066.277 180.5998 2104.656 181.0819 2139.274 181.5640 2170.393 182.0461 2199.758 182.5282 2227.732 183.0103 2254.288 183.4925 2278.440 183.9746 2299.547 184.4567 2319.425 184.9388 2341.025 185.4209 2365.033 185.9030 2394.004 186.3852 2428.420 186.8673 2468.665 187.3494 2518.786 187.8315 2580.123 188.3136 2647.677 188.7957 2717.448 189.2779 2788.780 189.7600 2861.983 190.2421 2942.613 190.7242 3027.089 191.2063 3097.002 191.6884 3152.350 192.1706 3189.002 192.6527 3205.474 193.1348 3201.744 193.6169 3168.654 194.0990 3097.082 194.5811 2988.261 195.0633 2859.949 195.5454 2711.125 196.0275 2546.386 196.5096 2375.994 196.9917 2198.487 197.4738 2024.301 197.9560 1856.474 198.4381 1695.467 198.9202 1545.880 199.4023 1409.313 199.8844 1284.483 200.3665 1171.141 200.8487 1068.993 201.3308 976.4937 201.8129 893.3291 202.2950 819.6299 202.7771 753.7795 203.2592 695.7466 203.7414 644.5815 204.2235 597.8352 204.7056 555.9275 205.1877 518.0449 205.6698 484.2090 206.1519 454.6677 206.6341 427.1851 207.1162 402.0186 207.5983 378.7444 208.0804 356.5637 208.5625 335.5015 209.0446 315.8916 209.5268 298.3899 210.0089 283.6531 210.4910 267.8977 210.9731 250.7417 211.4552 232.7109 211.9373 215.0203 212.4195 197.4954 212.9016 180.9607 213.3837 166.0120 213.8658 153.0393 214.3479 140.2268 214.8300 127.5479 215.3121 114.9453 215.7943 102.0715 216.2764 88.45483 216.7585 75.60327 217.2406 64.31201 217.7227 55.25513 218.2048 45.41138 218.6870 33.78564 219.1691 21.79248 219.6512 12.92090 220.1333 8.576660 220.6154 4.695801 221.0975 0.5817870 221.5797 8.041504 222.0618 14.55908 222.5439 19.94165 223.0260 24.41064 223.5081 28.61108 223.9902 33.07275 224.4724 36.18677 224.9545 36.97144 225.4366 34.06030 225.9187 32.50854 226.4008 32.95361 226.8829 34.34399 227.3651 34.38794 227.8472 32.42383 228.3293 30.12354 228.8114 28.13257 229.2935 26.66162 229.7757 25.01196 230.2578 23.19116 230.7399 21.33130 231.2220 19.66528 231.7041 18.84082 232.1862 17.36914 232.6684 14.66943 233.1505 10.45312 233.6326 6.055176 234.1147 1.439209 234.5968 3.339111 235.0789 7.717529 235.5611 10.23267 236.0432 14.76050 236.5253 23.75195 237.0074 39.52246 237.4895 50.35449 237.9716 54.13794 238.4538 54.31909 238.9359 56.58545 239.4180 63.11401 239.9001 68.34741 240.3822 70.21582 240.8643 67.64990 241.3465 66.60815 241.8286 68.58032 242.3107 71.02148 242.7928 70.18164 243.2749 64.65503 243.7570 58.21411 244.2392 51.86841 244.7213 45.75854 245.2034 38.68091 245.6855 29.85425 246.1676 20.71997 246.6497 13.32568 247.1319 9.225098 247.6140 4.058105 248.0961 3.893066 248.5782 15.21045 249.0603 23.47046 249.5424 27.42749 250.0246 29.49438 250.5067 32.57300 250.9888 38.38403 251.4709 41.76440 251.9530 41.15479 252.4351 36.30713 252.9173 31.56787 253.3994 26.64697 253.8815 22.10352 254.3636 18.86182 254.8457 18.67456 255.3278 16.29712 255.8100 10.51074 256.2921 1.351807 256.7742 8.298340 257.2563 18.17188 257.7384 28.84155 258.2205 41.04272 258.7026 56.49951 259.1848 69.42969 259.6669 77.88989 260.1490 82.71265 260.6311 89.76221 261.1132 99.49023 261.5953 110.7791 262.0775 122.3938 262.5596 133.8921 263.0417 147.4160 263.5238 162.9480 264.0059 180.6497 264.4880 202.8430 264.9702 230.5154 265.4523 260.3118 265.9344 289.9990 266.4165 319.6169 266.8986 349.5620 267.3807 378.9026 267.8629 409.1975 268.3450 446.5925 268.8271 493.8164 269.3092 542.6780 269.7913 589.8340 270.2734 634.5425 270.7556 679.9741 271.2377 726.6948 271.7198 774.6663 272.2019 823.8386 272.6840 873.7969 273.1661 926.7705 273.6483 984.4871 274.1304 1047.253 274.6125 1110.341 275.0946 1172.983 275.5767 1236.132 276.0588 1300.262 276.5410 1364.029 277.0231 1434.047 277.5052 1511.827 277.9873 1597.696 278.4694 1687.932 278.9515 1781.632 279.4337 1880.731 279.9158 1988.440 280.3979 2104.455 280.8800 2227.827 281.3621 2356.867 281.8442 2491.747 282.3264 2629.106 282.8085 2768.989 283.2906 2912.305 283.7727 3061.843 284.2548 3217.656 284.7369 3371.452 285.2191 3526.929 285.7012 3677.631 286.1833 3804.695 286.6654 3908.585 287.1475 3986.406 287.6296 4037.575 288.1118 4061.628 288.5939 4048.475 289.0760 3993.212 289.5581 3901.023 290.0402 3779.357 290.5223 3627.259 291.0045 3457.972 291.4866 3273.080 291.9687 3076.070 292.4508 2882.232 292.9329 2690.435 293.4150 2508.073 293.8972 2341.062 294.3793 2189.182 294.8614 2048.808 295.3435 1918.647 295.8256 1799.008 296.3077 1692.517 296.7899 1601.096 297.2720 1520.969 297.7541 1448.816 298.2362 1385.096 298.7183 1330.582 299.2004 1288.588 299.6826 1255.733 300.1647 1224.804 300.6468 1195.181 301.1289 1168.962 301.6110 1147.626 302.0931 1131.195 302.5753 1119.321 303.0574 1114.560 303.5395 1113.156 304.0216 1110.864 304.5037 1107.623 304.9858 1102.993 305.4680 1097.431 305.9501 1089.846 306.4322 1078.648 306.9143 1063.287 307.3964 1044.746 307.8785 1024.046 308.3607 1001.054 308.8428 974.1421 309.3249 943.3125 309.8070 908.0806 310.2891 867.6133 310.7712 818.2144 311.2534 767.1753 311.7355 719.2913 312.2176 673.4983 312.6997 627.4614 313.1818 578.6260 313.6639 530.6592 314.1461 486.0012 314.6282 445.0339 315.1103 407.1819 315.5924 372.7090 316.0745 341.2861 316.5566 311.7246 317.0388 282.1809 317.5209 255.7825 318.0030 234.3828 318.4851 218.8254 318.9672 205.8508 319.4493 194.8252 319.9315 185.6775 320.4136 178.2053 320.8957 170.2798 321.3778 166.0115 321.8599 167.7197 322.3420 175.9246 322.8242 184.9009 323.3063 193.2932 323.7884 202.0068 324.2705 211.8289 324.7526 220.1919 325.2347 232.6404 325.7169 251.4995 326.1990 276.3733 326.6811 300.5823 327.1632 321.8262 327.6453 343.5278 328.1274 367.5742 328.6096 395.2522 329.0917 423.8904 329.5738 452.6426 330.0559 481.9773 330.5380 514.2256 331.0201 553.2363 331.5023 590.9907 331.9844 623.9365 332.4665 648.5317 332.9486 676.4778 333.4307 709.7427 333.9128 745.1887 334.3950 776.6729 334.8771 803.1494 335.3592 828.1892 335.8413 852.9514 336.3234 877.8757 336.8055 899.3286 337.2877 916.7966 337.7698 931.1484 338.2519 942.9644 338.7340 951.3511 339.2161 960.3989 339.6982 971.6653 340.1803 984.4209 340.6624 993.7856 341.1446 1000.124 341.6267 1002.257 342.1088 996.9907 342.5909 983.9492 343.0730 976.4185 343.5551 977.8838 344.0373 983.8662 344.5194 983.5986 345.0015 976.8091 345.4836 969.3496 345.9657 964.6741 346.4478 962.3394 346.9300 960.3323 347.4121 958.7776 347.8942 956.6636 348.3763 951.4849 348.8584 943.9880 349.3405 938.2651 349.8227 938.1497 350.3048 940.7581 350.7869 939.5498 351.2690 934.5134 351.7511 928.7979 352.2332 923.8433 352.7154 920.4685 353.1975 920.6069 353.6796 926.4297 354.1617 934.3381 354.6438 940.6958 355.1259 945.5732 355.6081 949.6250 356.0902 954.2241 356.5723 957.7168 357.0544 958.2075 357.5365 955.0137 358.0186 949.1621 358.5008 942.8765 358.9829 934.4189 359.4650 920.1257 359.9471 896.2944 360.4292 867.7112 360.9113 837.3850 361.3935 806.0479 361.8756 771.7917 362.3577 732.7129 362.8398 690.9062 363.3219 648.7271 363.8040 604.7290 364.2862 562.5576 364.7683 523.2888 365.2504 486.8218 365.7325 453.0950 366.2146 421.3071 366.6967 392.3901 367.1789 366.8843 367.6610 345.8037 368.1431 326.8853 368.6252 310.8997 369.1073 296.6201 369.5894 281.0483 370.0716 262.5884 370.5537 244.2703 371.0358 226.7620 371.5179 209.9863 372.0000 195.1494 372.4821 182.5317 372.9643 171.7554 373.4464 162.8696 373.9285 157.7964 374.4106 150.4912 374.8927 138.7385 375.3748 122.6509 375.8570 107.9514 376.3391 94.16724 376.8212 82.35498 377.3033 73.82788 377.7854 69.16284 378.2675 63.65454 378.7497 55.99170 379.2318 47.70972 379.7139 43.08521 380.1960 42.51489 380.6781 41.89551 381.1602 37.86670 381.6424 31.34790 382.1245 28.22754 382.6066 29.06763 383.0887 32.11426 383.5708 35.26587 384.0529 38.69727 384.5351 43.25146 385.0172 49.69312 385.4993 57.22949 385.9814 63.87817 386.4635 69.72363 386.9456 77.64795 387.4278 91.99219 387.9099 109.3965 388.3920 124.2932 388.8741 133.7241 389.3562 142.7412 389.8383 156.7256 390.3205 174.1311 390.8026 190.3279 391.2847 201.9822 391.7668 212.0093 392.2489 222.9802 392.7310 235.5088 393.2132 247.0103 393.6953 255.6770 394.1774 262.6946 394.6595 269.5344 395.1416 276.9031 395.6237 283.8972 396.1059 290.5740 396.5880 296.8691 397.0701 301.6953 397.5522 305.4814 398.0343 307.3269 398.5164 306.6870 398.9986 302.8040 399.4807 297.4077 399.9628 290.5520 400.4449 282.2629 400.9270 272.3586 401.4091 259.2676 401.8913 246.8584 402.3734 237.0322 402.8555 230.8250 403.3376 220.8091 403.8197 204.4534 404.3018 187.1975 404.7840 175.6785 405.2661 172.1221 405.7482 166.0906 406.2303 154.5557 406.7124 139.1799 407.1945 126.3696 407.6767 116.2400 408.1588 107.8665 408.6409 100.9417 409.1230 95.41187 409.6051 90.36646 410.0872 85.93066 410.5694 81.20093 411.0515 73.74194 411.5336 64.23633 412.0157 57.19360 412.4978 57.23511 412.9799 60.38940 413.4621 58.65796 413.9442 52.18213 414.4263 43.70361 414.9084 33.17310 415.3905 22.51611 415.8727 15.02783 416.3548 13.36719 416.8369 12.12329 417.3190 6.069580 417.8011 3.291016 418.2832 12.12354 418.7654 18.29712 419.2475 23.26196 419.7296 27.92261 420.2117 32.63794 420.6938 36.82104 421.1759 40.09668 421.6581 42.83862 422.1402 45.45483 422.6223 48.21143 423.1044 50.54175 423.5865 52.47632 424.0686 53.94775 424.5508 54.51172 425.0329 54.98242 425.5150 53.67505 425.9971 49.58374 426.4792 41.75366 426.9613 33.13159 427.4435 24.36206 427.9256 14.60474 428.4077 2.674316 428.8898 11.84106 429.3719 28.41919 429.8540 47.24487 430.3362 68.04785 430.8183 90.59229 431.3004 115.1565 431.7825 139.9956 432.2646 162.7085 432.7467 183.3562 433.2289 208.1719 433.7110 238.1106 434.1931 271.6982 434.6752 306.9639 435.1573 343.6887 435.6394 380.2490 436.1216 413.8557 436.6036 447.2998 437.0858 486.7424 437.5679 532.5269 438.0500 580.4521 438.5321 626.3660 439.0142 672.0186 439.4963 720.2424 439.9785 771.3523 440.4606 826.3042 440.9427 885.4209 441.4248 948.7485 441.9069 1015.735 442.3890 1087.343 442.8712 1161.703 443.3533 1238.701 443.8354 1319.331 444.3175 1397.654 444.7996 1470.613 445.2817 1539.975 445.7639 1608.175 446.2460 1682.266 446.7281 1747.958 447.2102 1804.119 447.6923 1850.092 448.1744 1880.735 448.6566 1896.509 449.1387 1896.180 449.6208 1879.417 450.1029 1846.183 450.5850 1795.214 451.0671 1723.386 451.5493 1637.823 452.0314 1547.244 452.5135 1451.697 452.9956 1354.342 453.4777 1255.579 453.9598 1156.868 454.4420 1060.968 454.9241 968.4387 455.4062 881.3923 455.8883 802.8328 456.3704 731.9797 456.8525 666.9094 457.3347 609.0117 457.8168 555.5276 458.2989 504.5767 458.7810 456.1392 459.2631 411.8491 459.7452 371.8818 460.2274 335.9194 460.7095 304.2949 461.1916 276.4832 461.6737 252.1309 462.1558 231.8428 462.6379 214.0581 463.1201 197.4880 463.6022 182.0256 464.0843 166.8291 464.5664 150.3472 465.0485 134.0742 465.5306 120.4084 466.0128 111.6455 466.4949 103.7964 466.9770 95.79785 467.4591 87.59766 467.9412 80.16016 468.4233 72.99194 468.9055 66.96704 469.3876 62.79932 469.8697 62.46924 470.3518 59.55737 470.8339 52.44995 471.3160 43.78833 471.7982 38.68970 472.2803 37.99121 472.7624 37.50708 473.2445 35.48071 473.7266 32.43164 474.2087 32.28247 474.6909 35.37891 475.1730 38.19971 475.6551 37.06860 476.1372 32.64990 476.6193 28.12524 477.1014 23.55737 477.5836 20.40283 478.0657 22.02222 478.5478 26.77124 479.0299 29.97461 479.5120 28.78540 479.9941 25.53589 480.4763 21.79199 480.9584 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43.40381 507.9569 46.32764 508.4390 49.45581 508.9211 52.56445 509.4033 55.59082 509.8854 58.03198 510.3675 59.81348 510.8496 61.61230 511.3317 64.59912 511.8138 68.16211 512.2960 70.48633 512.7781 70.84668 513.2602 70.66113 513.7423 70.68457 514.2244 71.28491 514.7065 73.36377 515.1887 80.22632 515.6708 86.50342 516.1529 87.33618 516.6350 82.84473 517.1171 80.46899 517.5992 85.03540 518.0814 91.08838 518.5635 95.05005 519.0456 95.05176 519.5277 95.32300 520.0098 96.04834 520.4919 97.18140 520.9741 98.56226 521.4562 99.74438 521.9383 101.9236 522.4204 105.4194 522.9025 110.1213 523.3846 115.5881 523.8668 121.9419 524.3489 128.3086 524.8310 135.1531 525.3131 142.0471 525.7952 144.1724 526.2773 140.6130 526.7595 136.6260 527.2416 139.2100 527.7237 146.1226 528.2058 151.8262 528.6879 155.0061 529.1700 155.5930 529.6522 151.0898 530.1343 143.7646 530.6164 139.7722 531.0985 145.4866 531.5806 152.8989 532.0627 157.0789 532.5449 157.5881 533.0270 158.1494 533.5091 160.3171 533.9912 162.2822 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