#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:46 +0300 (Thu, 26 Apr 2018) $ #$Revision: 463 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100001.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_2100001 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 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 R050537.rod _rod_data_source.block 3500000 _rod_database.code 2100001 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 95.75177 0.0000000E+00 96.23389 33.57568 96.71600 74.63428 97.19812 114.5044 97.68024 152.1221 98.16235 185.9316 98.64447 214.0801 99.12659 227.5444 99.60870 240.6221 100.0908 235.0542 100.5729 224.5537 101.0551 210.6636 101.5372 193.7783 102.0193 173.3501 102.5014 149.1509 102.9835 109.6436 103.4656 81.09521 103.9478 65.94629 104.4299 59.25781 104.9120 53.00293 105.3941 47.71729 105.8762 44.37402 106.3583 41.54883 106.8405 38.81543 107.3226 35.48438 107.8047 30.78174 108.2868 24.67285 108.7689 17.88379 109.2510 10.78320 109.7332 8.795081 110.2153 2.793945 110.6974 6.348145 111.1795 8.195801 111.6616 9.410645 112.1437 10.41211 112.6259 10.30322 113.1080 8.169434 113.5901 4.178711 114.0722 0.8974610 114.5543 7.649414 115.0364 15.90723 115.5185 21.65137 116.0007 20.38916 116.4828 20.70361 116.9649 27.42139 117.4470 39.48486 117.9291 54.03516 118.4112 65.38477 118.8934 71.65234 119.3755 79.64648 119.8576 87.73242 120.3397 98.31494 120.8218 113.1226 121.3039 132.8037 121.7861 156.1328 122.2682 179.8350 122.7503 203.6909 123.2324 228.0449 123.7145 256.4614 124.1966 284.8320 124.6788 307.7427 125.1609 322.5024 125.6430 328.9473 126.1251 325.5845 126.6072 310.7534 127.0893 290.6958 127.5715 265.9785 128.0536 237.3701 128.5357 207.9731 129.0178 178.8203 129.4999 150.7935 129.9821 126.7490 130.4642 107.4121 130.9463 91.59668 131.4284 78.77930 131.9105 69.48926 132.3926 60.76660 132.8748 48.50293 133.3569 34.99902 133.8390 25.24316 134.3211 24.47021 134.8032 29.59521 135.2853 29.50586 135.7674 20.69336 136.2496 11.06201 136.7317 4.022461 137.2138 0.6240230 137.6959 3.591309 138.1780 5.139648 138.6601 5.119629 139.1423 5.058105 139.6244 5.999023 140.1065 5.975586 140.5886 3.590820 141.0707 0.8286130 141.5528 5.606445 142.0350 8.380859 142.5171 6.823242 142.9992 9.689941 143.4813 19.84863 143.9634 31.50732 144.4455 40.94727 144.9277 47.19092 145.4098 51.80127 145.8919 57.13281 146.3740 62.18164 146.8561 70.18164 147.3382 83.04883 147.8204 98.40088 148.3025 113.8813 148.7846 128.9731 149.2667 142.8159 149.7488 152.8125 150.2309 157.6948 150.7131 164.0815 151.1952 175.9224 151.6773 191.5591 152.1594 205.4165 152.6415 214.9453 153.1236 222.0820 153.6058 230.2358 154.0879 239.7349 154.5700 249.6523 155.0521 259.6953 155.5342 269.8784 156.0163 278.7646 156.4985 284.9097 156.9806 289.7412 157.4627 294.8921 157.9448 301.1504 158.4269 305.9053 158.9090 304.5708 159.3912 294.6201 159.8733 284.8174 160.3554 279.0371 160.8375 273.7368 161.3196 265.4810 161.8017 252.7158 162.2839 236.9741 162.7660 223.1465 163.2481 212.4805 163.7302 202.2505 164.2123 191.8862 164.6944 181.6187 165.1766 171.6533 165.6587 161.9551 166.1408 152.8193 166.6229 144.9321 167.1050 137.9326 167.5871 132.3369 168.0693 128.1367 168.5514 125.1182 169.0335 123.3047 169.5156 122.9062 169.9977 123.6841 170.4798 122.7954 170.9620 117.9727 171.4441 114.6851 171.9262 115.8242 172.4083 120.7534 172.8904 126.9546 173.3725 132.9282 173.8547 138.4302 174.3368 142.9824 174.8189 146.2944 175.3010 149.5972 175.7831 154.1396 176.2652 160.0239 176.7474 165.7524 177.2295 170.2666 177.7116 173.7446 178.1937 176.4072 178.6758 177.2710 179.1579 177.6968 179.6401 180.2666 180.1222 186.0029 180.6043 190.7661 181.0864 192.0864 181.5685 190.7725 182.0506 187.6338 182.5328 182.0479 183.0149 175.0132 183.4970 169.4775 183.9791 165.3018 184.4612 163.2290 184.9433 164.1489 185.4255 166.9683 185.9076 169.8198 186.3897 171.4062 186.8718 171.8950 187.3539 172.9678 187.8360 173.4468 188.3182 176.0293 188.8003 182.1797 189.2824 191.0112 189.7645 201.0410 190.2466 211.5771 190.7287 222.8477 191.2109 229.8389 191.6930 229.3809 192.1751 227.7891 192.6572 227.9521 193.1393 228.8638 193.6214 227.5039 194.1036 221.1304 194.5857 209.1211 195.0678 195.0967 195.5499 176.9053 196.0320 159.1855 196.5141 144.6084 196.9963 132.8755 197.4784 121.5229 197.9605 108.1797 198.4426 92.46436 198.9247 80.29932 199.4068 73.14160 199.8890 67.79980 200.3711 61.86133 200.8532 55.35303 201.3353 50.19434 201.8174 48.09082 202.2995 49.35742 202.7817 51.35400 203.2638 54.42871 203.7459 57.96436 204.2280 61.43018 204.7101 64.79150 205.1922 68.14502 205.6744 71.48828 206.1565 74.91309 206.6386 78.79199 207.1207 84.21777 207.6028 89.78711 208.0849 93.56836 208.5671 95.32764 209.0492 95.81250 209.5313 95.47412 210.0134 94.38037 210.4955 92.36572 210.9776 88.89404 211.4598 84.52441 211.9419 80.82861 212.4240 78.84424 212.9061 75.27100 213.3882 66.39795 213.8703 54.76416 214.3525 45.13721 214.8346 41.13574 215.3167 41.00195 215.7988 38.26904 216.2809 31.39648 216.7630 24.10010 217.2451 18.26270 217.7273 13.15283 218.2094 7.336426 218.6915 0.5654300 219.1736 9.922363 219.6557 16.69238 220.1378 18.92725 220.6200 20.70703 221.1021 24.24121 221.5842 28.12305 222.0663 29.68555 222.5484 26.57227 223.0305 19.56396 223.5127 16.29932 223.9948 21.35254 224.4769 25.60059 224.9590 27.18311 225.4411 26.62012 225.9232 25.09766 226.4054 23.39941 226.8875 21.45654 227.3696 18.20752 227.8517 10.40820 228.3338 4.683105 228.8159 3.784180 229.2981 5.891113 229.7802 8.027344 230.2623 8.388672 230.7444 6.952148 231.2265 10.21936 231.7086 6.119629 232.1908 13.52295 232.6729 15.55029 233.1550 14.06201 233.6371 12.62354 234.1192 13.28467 234.6013 15.92773 235.0835 19.91895 235.5656 25.77002 236.0477 32.11279 236.5298 38.77539 237.0119 45.61182 237.4940 52.61084 237.9762 59.94434 238.4583 67.20459 238.9404 72.53662 239.4225 76.31738 239.9046 78.21826 240.3867 77.57715 240.8689 74.89893 241.3510 70.97314 241.8331 65.47461 242.3152 59.82031 242.7973 58.23438 243.2794 62.74463 243.7616 67.34131 244.2437 70.20508 244.7258 71.25342 245.2079 69.67529 245.6900 63.94287 246.1721 56.85498 246.6543 54.37939 247.1364 58.26416 247.6185 61.58496 248.1006 60.47607 248.5827 55.86475 249.0648 50.83252 249.5470 45.74707 250.0291 41.52588 250.5112 39.57178 250.9933 40.16309 251.4754 40.86914 251.9576 39.99658 252.4397 37.97021 252.9218 36.73828 253.4039 36.96631 253.8860 37.97363 254.3681 38.86768 254.8503 39.63428 255.3324 40.73047 255.8145 42.87793 256.2966 45.75244 256.7787 47.45654 257.2608 46.29395 257.7430 45.77930 258.2251 49.68896 258.7072 57.30615 259.1893 63.79199 259.6714 64.58594 260.1535 61.04785 260.6357 61.11865 261.1178 68.19336 261.5999 75.49951 262.0820 78.75977 262.5641 78.76904 263.0462 78.02148 263.5284 76.96387 264.0105 76.06494 264.4926 78.56152 264.9747 87.18945 265.4568 95.32471 265.9389 99.17725 266.4211 100.2314 266.9032 101.4233 267.3853 104.1230 267.8674 108.3374 268.3495 114.4175 268.8316 123.7080 269.3138 132.8794 269.7959 141.2153 270.2780 148.5605 270.7601 154.7095 271.2422 159.5254 271.7243 163.1113 272.2065 165.5308 272.6886 165.8418 273.1707 166.5586 273.6528 168.0552 274.1349 170.3804 274.6170 173.4395 275.0992 177.1187 275.5813 181.6523 276.0634 187.7876 276.5455 196.6733 277.0276 204.3809 277.5097 209.6191 277.9919 214.2812 278.4740 219.6108 278.9561 225.9941 279.4382 233.5991 279.9203 242.9712 280.4024 254.2012 280.8846 268.2881 281.3667 284.9663 281.8488 303.3677 282.3309 324.1050 282.8130 347.1445 283.2951 370.5508 283.7773 391.2422 284.2594 408.2129 284.7415 424.8755 285.2236 443.7896 285.7057 461.0874 286.1878 474.4189 286.6700 483.0605 287.1521 487.6992 287.6342 489.7852 288.1163 490.6865 288.5984 483.5088 289.0805 465.1938 289.5627 442.8174 290.0448 417.8960 290.5269 390.9839 291.0090 362.3721 291.4911 332.0679 291.9732 299.9561 292.4554 268.3179 292.9375 234.6416 293.4196 203.7964 293.9017 178.3677 294.3838 157.0942 294.8659 136.9146 295.3481 115.4790 295.8302 93.09814 296.3123 75.05176 296.7944 63.57959 297.2765 54.35205 297.7586 47.97461 298.2408 43.12109 298.7229 37.75732 299.2050 30.67090 299.6871 22.90869 300.1692 18.57764 300.6513 21.18555 301.1335 23.32764 301.6156 24.05420 302.0977 24.15869 302.5798 23.98291 303.0619 23.73877 303.5440 24.49219 304.0262 28.86670 304.5083 42.45801 304.9904 51.05322 305.4725 50.54199 305.9546 47.79248 306.4367 48.68115 306.9189 54.41113 307.4010 61.71289 307.8831 65.95947 308.3652 65.80273 308.8473 65.83057 309.3294 65.96582 309.8116 66.25879 310.2937 67.19189 310.7758 68.48633 311.2579 69.05469 311.7400 67.71191 312.2221 64.10303 312.7043 60.90039 313.1864 57.29492 313.6685 54.77734 314.1506 53.43359 314.6327 53.63916 315.1148 56.30029 315.5970 62.31445 316.0791 71.39209 316.5612 79.38965 317.0433 86.66309 317.5254 92.54688 318.0075 94.35986 318.4897 95.20068 318.9718 100.0532 319.4539 111.6069 319.9360 127.6689 320.4181 141.3154 320.9002 148.7891 321.3824 158.3301 321.8645 171.1509 322.3466 185.7515 322.8287 200.7837 323.3108 215.6826 323.7929 230.9336 324.2751 247.2847 324.7572 265.5981 325.2393 283.4629 325.7214 299.6323 326.2035 316.4116 326.6856 334.9512 327.1678 355.6558 327.6499 379.0415 328.1320 406.1802 328.6141 438.2500 329.0962 468.5186 329.5783 496.4224 330.0605 523.3735 330.5426 549.4497 331.0247 575.0776 331.5068 600.7485 331.9889 626.8677 332.4710 653.4116 332.9532 679.9849 333.4353 709.1724 333.9174 735.7319 334.3995 757.1719 334.8816 775.6465 335.3637 793.9409 335.8459 813.3135 336.3280 833.7954 336.8101 855.3276 337.2922 883.0503 337.7743 903.7583 338.2564 913.2915 338.7386 917.9580 339.2206 922.6685 339.7028 929.0215 340.1849 936.2480 340.6670 943.3618 341.1491 950.7515 341.6312 956.9487 342.1133 961.2505 342.5955 965.0874 343.0776 968.9199 343.5597 972.9561 344.0418 977.3491 344.5239 981.9434 345.0060 986.5918 345.4882 994.0244 345.9703 1008.637 346.4524 1021.869 346.9345 1029.276 347.4166 1033.849 347.8987 1041.485 348.3809 1056.247 348.8630 1075.910 349.3451 1090.891 349.8272 1097.235 350.3093 1105.029 350.7914 1117.336 351.2736 1131.285 351.7557 1143.462 352.2378 1152.730 352.7199 1161.492 353.2020 1174.109 353.6841 1192.214 354.1663 1209.029 354.6484 1225.116 355.1305 1239.180 355.6126 1250.177 356.0947 1257.755 356.5768 1262.061 357.0590 1262.778 357.5411 1259.916 358.0232 1256.690 358.5053 1254.792 358.9874 1250.731 359.4695 1242.681 359.9517 1231.390 360.4338 1218.686 360.9159 1205.789 361.3980 1192.346 361.8801 1176.852 362.3622 1159.230 362.8444 1139.405 363.3265 1115.894 363.8086 1090.852 364.2907 1066.623 364.7728 1043.898 365.2549 1021.275 365.7371 996.7695 366.2192 970.0859 366.7013 944.0342 367.1834 918.9473 367.6655 894.5771 368.1476 870.6367 368.6298 847.3003 369.1119 825.7295 369.5940 808.5630 370.0761 794.2583 370.5582 775.4116 371.0403 750.0552 371.5225 722.8652 372.0046 696.0923 372.4867 670.0405 372.9688 645.2534 373.4509 623.6514 373.9330 602.5850 374.4152 577.3916 374.8973 547.6108 375.3794 518.3071 375.8615 491.5068 376.3436 467.2119 376.8257 445.6924 377.3079 428.1782 377.7900 410.2568 378.2721 388.0288 378.7542 362.4238 379.2363 337.1431 379.7184 312.1016 380.2006 289.4062 380.6827 272.6631 381.1648 261.7451 381.6469 250.4990 382.1290 236.4097 382.6111 221.0063 383.0933 206.2134 383.5754 192.1562 384.0575 179.2285 384.5396 167.5513 385.0217 157.3384 385.5038 148.3594 385.9860 141.3423 386.4681 134.9883 386.9502 128.2285 387.4323 121.4336 387.9144 115.9956 388.3965 112.9585 388.8787 111.1343 389.3608 107.1187 389.8429 99.14404 390.3250 92.96289 390.8071 89.87646 391.2892 89.13623 391.7714 90.92139 392.2535 95.07422 392.7356 98.54248 393.2177 97.30615 393.6998 89.76025 394.1819 85.38770 394.6641 87.46191 395.1462 89.42578 395.6283 86.20361 396.1104 79.47168 396.5925 75.19287 397.0746 77.59277 397.5568 85.10400 398.0389 88.84863 398.5210 86.91748 399.0031 83.35449 399.4852 77.38428 399.9673 70.53027 400.4495 64.08838 400.9316 58.56836 401.4137 54.01904 401.8958 50.79395 402.3779 50.09229 402.8600 47.38135 403.3422 41.02930 403.8243 34.35547 404.3064 28.41602 404.7885 23.55908 405.2706 20.20703 405.7527 19.04346 406.2349 19.61621 406.7170 18.50879 407.1991 14.27197 407.6812 10.38086 408.1633 7.796387 408.6454 5.951172 409.1276 4.070801 409.6097 1.851563 410.0918 8.2030997E-02 410.5739 0.2163090 411.0560 2.207031 411.5381 2.194336 412.0203 4.549805 412.5024 10.73975 412.9845 11.41016 413.4666 7.258789 413.9487 2.913086 414.4308 1.156738 414.9130 1.645508 415.3951 3.640137 415.8772 8.029785 416.3593 11.89062 416.8414 12.63672 417.3235 12.04688 417.8057 12.70850 418.2878 15.92725 418.7699 19.51025 419.2520 21.42090 419.7341 21.67725 420.2162 20.86328 420.6984 18.90674 421.1805 16.24805 421.6626 12.73584 422.1447 8.331543 422.6268 6.372070 423.1089 10.43994 423.5911 16.47510 424.0732 18.28809 424.5553 15.12695 425.0374 11.79834 425.5195 12.58789 426.0016 16.58203 426.4838 16.99512 426.9659 10.92676 427.4480 4.481445 427.9301 0.2255860 428.4122 2.455566 428.8943 4.546387 429.3765 6.308594 429.8586 8.384277 430.3407 11.89990 430.8228 17.27148 431.3049 24.07129 431.7870 34.69922 432.2692 44.29639 432.7513 48.54688 433.2334 48.34424 433.7155 48.62354 434.1976 53.38184 434.6797 62.30420 435.1619 71.18018 435.6440 79.40723 436.1261 88.38037 436.6082 98.49219 437.0903 109.2949 437.5724 120.6328 438.0546 132.3496 438.5367 143.7461 439.0188 153.6167 439.5009 161.4893 439.9830 169.2124 440.4651 172.5933 440.9473 179.7285 441.4294 196.3413 441.9115 220.2002 442.3936 244.7158 442.8757 265.5430 443.3578 283.7271 443.8400 302.5889 444.3221 323.4150 444.8042 341.9756 445.2863 354.6890 445.7684 365.5698 446.2505 378.6289 446.7327 394.8784 447.2148 410.4473 447.6969 422.4893 448.1790 431.0386 448.6611 436.6426 449.1432 440.2983 449.6254 439.0688 450.1075 428.2861 450.5896 410.3462 451.0717 391.7251 451.5538 374.7754 452.0359 357.4507 452.5181 337.3491 453.0002 314.8154 453.4823 292.6621 453.9644 272.3569 454.4465 252.9482 454.9286 231.5645 455.4108 206.3208 455.8929 185.0205 456.3750 171.5596 456.8571 161.7988 457.3392 151.0254 457.8214 138.6782 458.3035 127.1895 458.7856 118.9058 459.2677 113.8574 459.7498 107.4141 460.2319 98.55859 460.7141 89.71338 461.1962 80.68164 461.6783 72.34229 462.1604 66.11084 462.6425 62.48389 463.1246 60.51123 463.6068 58.98047 464.0889 59.24023 464.5710 56.34180 465.0531 47.37598 465.5352 38.18799 466.0173 30.71240 466.4995 25.30615 466.9816 22.04639 467.4637 21.12402 467.9458 22.20654 468.4279 24.81982 468.9100 30.48438 469.3922 33.80859 469.8743 30.56543 470.3564 25.56934 470.8385 23.10596 471.3206 23.97363 471.8027 25.51221 472.2849 25.34375 472.7670 23.90381 473.2491 23.45117 473.7312 24.60645 474.2133 25.01172 474.6954 21.94043 475.1776 17.06787 475.6597 14.25195 476.1418 15.36816 476.6239 16.82227 477.1060 16.10596 477.5881 13.90381 478.0703 11.77881 478.5524 10.14258 479.0345 9.579102 479.5166 11.27930 479.9987 15.99072 480.4808 19.69727 480.9630 22.89697 481.4451 23.79883 481.9272 20.06982 482.4093 13.30615 482.8914 7.598145 483.3735 5.166992 483.8557 5.130371 484.3378 5.166992 484.8199 5.964355 485.3020 6.684082 485.7841 6.793945 486.2662 6.832520 486.7484 7.728027 487.2305 9.209473 487.7126 9.552246 488.1947 6.348145 488.6768 2.2461001E-02 489.1589 1.637207 489.6411 4.715332 490.1232 10.49658 490.6053 12.81738 491.0874 13.30029 491.5695 13.88135 492.0516 15.16602 492.5338 15.93115 493.0159 14.36084 493.4980 10.80762 493.9801 8.474121 494.4622 8.131348 494.9443 8.566895 495.4265 8.934570 495.9086 9.308594 496.3907 9.921387 496.8728 11.18457 497.3549 12.40137 497.8370 12.90430 498.3192 12.84326 498.8013 12.72852 499.2834 12.67529 499.7655 12.85303 500.2476 13.66504 500.7297 15.45947 501.2119 16.51855 501.6940 15.42432 502.1761 14.61426 502.6582 16.19580 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