#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:11 +0300 (Thu, 26 Apr 2018) $ #$Revision: 470 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100005.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_2100005 loop_ _publ_author_name 'Protas, J.' 'Gindt, R.' _publ_section_title ; Structure cristalline de la brassite, MgHAsO4*4H2O, produit de deshydratation de la roesslerite Locality: synthetic ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1460 _journal_page_last 1466 _journal_paper_doi 10.1107/S0567740876005566 _journal_volume 32 _journal_year 1976 _chemical_compound_source R060042 _chemical_formula_sum 'As H9 Mg O8' _chemical_name_mineral Brassite _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.472 _cell_length_b 10.891 _cell_length_c 16.5850 _cell_volume 1349.647 _exptl_crystal_density_diffrn 2.326 _cod_original_formula_sum 'Mg As O8 H9' _cod_database_code 9007613 _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 R060042.rod _rod_data_source.block 3500000 _rod_database.code 2100005 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 9007613 COD http://www.crystallography.net/cod/9007613.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 168.2160 0.0000000E+00 168.6981 0.2110290 169.1802 0.3630370 169.6623 6.3262999E-02 170.1444 7.6903999E-02 170.6266 0.1041560 171.1087 0.4470830 171.5908 1.068970 172.0729 1.744751 172.5550 2.304871 173.0371 2.689941 173.5193 2.999939 174.0014 3.369751 174.4835 3.680878 174.9656 4.370056 175.4477 5.927704 175.9298 7.613586 176.4120 8.675720 176.8941 8.795746 177.3762 8.400848 177.8583 8.690430 178.3404 10.30853 178.8225 11.84793 179.3047 13.48596 179.7868 14.92276 180.2689 15.71838 180.7510 15.62305 181.2331 14.88943 181.7152 14.66049 182.1974 15.85193 182.6795 16.46127 183.1616 15.77145 183.6437 14.28635 184.1258 12.87329 184.6079 12.02957 185.0900 11.66492 185.5722 11.22391 186.0543 10.67429 186.5364 10.09875 187.0185 9.483734 187.5006 8.860016 187.9827 8.352570 188.4649 8.030792 188.9470 7.838806 189.4291 7.664429 189.9112 7.265839 190.3933 7.399048 190.8754 8.531708 191.3576 10.47687 191.8397 12.11490 192.3218 12.44940 192.8039 11.83221 193.2860 11.75873 193.7681 12.91299 194.2503 14.44553 194.7324 15.62811 195.2145 16.29343 195.6966 16.79938 196.1787 17.99780 196.6608 19.02844 197.1430 19.48602 197.6251 19.44833 198.1072 19.08157 198.5893 18.81863 199.0714 18.76276 199.5535 18.61584 200.0357 18.19229 200.5178 17.62668 200.9999 17.06833 201.4820 16.58774 201.9641 16.14410 202.4462 15.68362 202.9284 15.47968 203.4105 14.73709 203.8926 12.73544 204.3747 10.29538 204.8568 8.484253 205.3389 7.964722 205.8211 8.410919 206.3032 8.349945 206.7853 7.260681 207.2674 6.266846 207.7495 5.577148 208.2316 5.116241 208.7138 4.794128 209.1959 4.575470 209.6780 4.423309 210.1601 4.063660 210.6422 3.299225 211.1243 2.521149 211.6065 1.641907 212.0886 0.8075560 212.5707 0.2775570 213.0528 0.2421570 213.5349 0.6353450 214.0170 0.8121340 214.4992 0.6829220 214.9813 0.4588320 215.4634 6.7657001E-02 215.9455 0.3828740 216.4276 0.6573180 216.9097 0.5737920 217.3919 0.1938780 217.8740 0.1100770 218.3561 0.5490720 218.8382 0.9785460 219.3203 1.194763 219.8024 1.238556 220.2845 1.257050 220.7667 1.357513 221.2488 1.492523 221.7309 1.430542 222.2130 0.8608090 222.6951 0.4130250 223.1772 0.6215820 223.6594 1.318085 224.1415 1.660522 224.6236 1.005585 225.1057 0.2997130 225.5878 1.015259 226.0699 0.9274290 226.5521 0.6389770 227.0342 0.6023860 227.5163 0.8009640 227.9984 1.036957 228.4805 1.199005 228.9626 1.359680 229.4448 1.654358 229.9269 2.138763 230.4090 2.680389 230.8911 3.204468 231.3732 3.708557 231.8553 4.129181 232.3375 4.372284 232.8196 4.544403 233.3017 4.751587 233.7838 4.984375 234.2659 5.315399 234.7480 5.899414 235.2302 6.778046 235.7123 7.510529 236.1944 7.745972 236.6765 7.864655 237.1586 8.183960 237.6407 8.779968 238.1229 9.506165 238.6050 10.22516 239.0871 10.94818 239.5692 11.58353 240.0513 12.12378 240.5334 12.55569 241.0156 12.82947 241.4977 12.93134 241.9798 12.98145 242.4619 13.19174 242.9440 13.67651 243.4261 13.87625 243.9083 13.36310 244.3904 12.76129 244.8725 12.54050 245.3546 12.76697 245.8367 13.04520 246.3188 12.75461 246.8010 11.60022 247.2831 10.79965 247.7652 10.65939 248.2473 10.71283 248.7294 10.78616 249.2115 10.80987 249.6937 10.70312 250.1758 10.27429 250.6579 9.231171 251.1400 8.677155 251.6221 9.096710 252.1042 9.569824 252.5864 9.588623 253.0685 9.097260 253.5506 8.331909 254.0327 7.488129 254.5148 6.344360 254.9969 5.899017 255.4790 6.536438 255.9612 7.419739 256.4433 8.215729 256.9254 8.838867 257.4075 9.293549 257.8896 9.556946 258.3718 9.564056 258.8539 9.666046 259.3360 9.718781 259.8181 9.963257 260.3002 10.65131 260.7823 11.69589 261.2645 12.73502 261.7466 13.40350 262.2287 13.61511 262.7108 14.11102 263.1929 15.11166 263.6750 16.12329 264.1572 17.00104 264.6393 17.70682 265.1214 18.15848 265.6035 18.22171 266.0856 17.86951 266.5677 18.22083 267.0499 19.93906 267.5320 21.55118 268.0141 22.33856 268.4962 22.46344 268.9783 22.51978 269.4604 22.89438 269.9426 23.56039 270.4247 24.20367 270.9068 24.71094 271.3889 25.38297 271.8710 26.60403 272.3531 28.06949 272.8352 29.02283 273.3174 28.95084 273.7995 28.09073 274.2816 27.65115 274.7637 28.00195 275.2458 28.31503 275.7279 28.11035 276.2101 27.64023 276.6922 27.56943 277.1743 28.29926 277.6564 29.47696 278.1385 30.03204 278.6206 29.63065 279.1028 29.36813 279.5849 29.60840 280.0670 30.21732 280.5491 30.91440 281.0312 31.57367 281.5133 32.19891 281.9955 32.88956 282.4776 33.71585 282.9597 34.63297 283.4418 35.64505 283.9239 36.64789 284.4060 37.52475 284.8882 38.25949 285.3703 38.87534 285.8524 39.32315 286.3345 39.57333 286.8166 40.02524 287.2987 40.82031 287.7809 41.81357 288.2630 42.86209 288.7451 43.94894 289.2272 45.03522 289.7093 46.07834 290.1914 47.08655 290.6736 48.01770 291.1557 48.68655 291.6378 49.34134 292.1199 50.38440 292.6020 51.89731 293.0841 53.31760 293.5663 54.21796 294.0484 54.62018 294.5305 54.73450 295.0126 54.42206 295.4947 53.93134 295.9768 53.53101 296.4590 53.21429 296.9411 52.66983 297.4232 51.59137 297.9053 50.14642 298.3874 48.89087 298.8695 47.84637 299.3517 46.98309 299.8338 46.51990 300.3159 46.35236 300.7980 45.74408 301.2801 44.25677 301.7622 42.17343 302.2444 40.10077 302.7265 37.90442 303.2086 36.02460 303.6907 35.00900 304.1728 34.58453 304.6549 33.74258 305.1371 32.05862 305.6192 29.95053 306.1013 28.04187 306.5834 26.35129 307.0655 24.66351 307.5476 22.77579 308.0298 20.82422 308.5119 19.14124 308.9940 17.84497 309.4761 16.70422 309.9582 15.42075 310.4403 14.01437 310.9225 12.78232 311.4046 11.99191 311.8867 11.36707 312.3688 10.41409 312.8509 9.016113 313.3330 7.650940 313.8152 6.907593 314.2973 6.567627 314.7794 5.920074 315.2615 4.390717 315.7436 2.740356 316.2257 1.773041 316.7079 1.511536 317.1900 1.690857 317.6721 2.409393 318.1542 3.404480 318.6363 4.053162 319.1184 4.297943 319.6006 4.196716 320.0827 3.546753 320.5648 2.450073 321.0469 1.704102 321.5290 1.780975 322.0111 2.302582 322.4933 2.526031 322.9754 2.375763 323.4575 2.168427 323.9396 1.931671 324.4217 1.751678 324.9038 2.003052 325.3860 3.003479 325.8681 4.063934 326.3502 4.063080 326.8323 3.001160 327.3144 2.236053 327.7965 2.482300 328.2787 3.269501 328.7608 3.854980 329.2429 4.135223 329.7250 4.159027 330.2071 3.796631 330.6892 3.138611 331.1714 2.733459 331.6535 2.884003 332.1356 3.216370 332.6177 3.387848 333.0998 3.380219 333.5819 3.210327 334.0641 2.875061 334.5462 2.371124 335.0283 1.746094 335.5104 0.7344970 335.9925 0.1353450 336.4746 0.3729250 336.9568 0.1126400 337.4389 5.7979999E-03 337.9210 0.3932500 338.4031 1.023285 338.8852 1.190979 339.3673 0.7324220 339.8495 0.2830510 340.3316 0.1402590 340.8137 0.1787720 341.2958 9.1187000E-02 341.7779 0.2643740 342.2600 0.5787960 342.7421 0.2859190 343.2242 0.6890870 343.7064 1.459686 344.1885 1.893280 344.6706 2.024506 345.1527 1.749207 345.6348 1.059509 346.1169 0.4169010 346.5991 0.2518620 347.0812 0.6074520 347.5633 0.9748540 348.0454 1.732574 348.5275 2.193298 349.0096 1.618988 349.4918 0.2179570 349.9739 0.9508670 350.4560 1.164429 350.9381 0.6735530 351.4202 0.7523500 351.9023 1.891357 352.3845 2.929230 352.8666 3.478546 353.3487 3.691772 353.8308 3.809326 354.3129 3.912659 354.7950 4.029388 355.2772 4.206940 355.7593 4.390991 356.2414 4.760406 356.7235 5.638794 357.2056 6.546509 357.6877 6.897003 358.1699 6.625702 358.6520 6.261108 359.1341 6.394135 359.6162 7.152283 360.0983 7.779907 360.5804 8.232605 361.0626 8.614929 361.5447 8.855408 362.0268 9.052307 362.5089 9.534912 362.9910 10.59927 363.4731 12.12741 363.9553 12.97461 364.4374 12.36035 364.9195 12.03479 365.4016 12.44220 365.8837 13.32715 366.3658 14.37054 366.8480 15.44019 367.3301 16.50516 367.8122 17.47531 368.2943 18.01974 368.7764 19.01447 369.2585 20.85294 369.7407 22.83493 370.2228 24.37918 370.7049 25.44034 371.1870 26.42023 371.6691 27.78024 372.1512 29.59583 372.6334 31.30450 373.1155 32.94257 373.5976 34.43536 374.0797 35.50665 374.5618 36.41113 375.0439 37.72733 375.5261 39.90656 376.0082 42.69693 376.4903 44.81546 376.9724 45.76849 377.4545 46.70993 377.9366 47.60587 378.4188 48.69125 378.9009 50.31146 379.3830 52.56180 379.8651 55.03067 380.3472 57.04013 380.8293 58.50925 381.3115 59.81403 381.7936 60.69708 382.2757 61.65845 382.7578 63.08932 383.2399 64.91580 383.7220 66.67389 384.2042 67.91864 384.6863 68.69516 385.1684 69.65997 385.6505 70.99591 386.1326 72.27319 386.6147 73.37897 387.0969 74.31140 387.5790 75.07068 388.0611 75.65643 388.5432 76.07748 389.0253 76.24179 389.5074 76.01672 389.9896 76.12869 390.4717 77.54999 390.9538 78.96854 391.4359 79.09921 391.9180 77.72067 392.4001 76.14001 392.8823 75.29880 393.3644 75.14743 393.8465 75.50519 394.3286 76.76730 394.8107 77.83572 395.2928 77.64536 395.7750 76.47568 396.2571 75.29318 396.7392 74.36343 397.2213 73.70465 397.7034 73.41949 398.1855 73.53802 398.6677 73.58411 399.1498 73.26852 399.6319 72.69238 400.1140 72.12851 400.5961 71.61462 401.0782 71.05890 401.5604 70.32898 402.0425 69.50717 402.5246 68.85721 403.0067 68.52649 403.4888 68.25870 403.9709 67.57773 404.4531 66.40411 404.9352 65.42355 405.4173 65.01712 405.8994 64.68698 406.3815 63.82019 406.8636 62.44992 407.3458 61.27670 407.8279 60.92438 408.3100 61.31247 408.7921 61.11511 409.2742 59.95441 409.7563 58.71872 410.2385 57.68457 410.7206 56.81100 411.2027 56.11093 411.6848 55.60699 412.1669 55.03796 412.6490 53.82990 413.1311 51.21176 413.6133 49.30090 414.0954 48.74139 414.5775 48.03156 415.0596 47.19870 415.5417 46.25375 416.0238 44.84924 416.5060 44.07742 416.9881 43.09390 417.4702 42.14426 417.9523 41.54990 418.4344 40.27454 418.9165 39.57950 419.3987 38.63678 419.8808 37.83426 420.3629 36.81598 420.8450 35.89362 421.3271 35.23242 421.8092 34.46228 422.2914 33.52200 422.7735 33.05017 423.2556 32.83862 423.7377 32.35803 424.2198 31.70688 424.7019 31.08209 425.1841 30.63004 425.6662 30.30215 426.1483 29.83987 426.6304 29.10989 427.1125 28.35458 427.5946 27.70813 428.0768 27.11261 428.5589 26.50900 429.0410 25.89651 429.5231 25.34320 430.0052 24.82605 430.4873 24.29166 430.9695 23.85895 431.4516 23.73062 431.9337 23.60788 432.4158 23.02679 432.8979 21.96915 433.3800 21.22705 433.8622 21.48706 434.3443 22.19193 434.8264 22.34265 435.3085 21.80954 435.7906 21.16998 436.2727 20.84476 436.7549 20.75366 437.2370 20.52365 437.7191 20.05630 438.2012 19.53372 438.6833 19.02155 439.1654 18.56799 439.6476 18.20340 440.1297 17.86908 440.6118 17.54053 441.0939 17.26746 441.5760 17.18799 442.0581 16.83261 442.5403 15.66898 443.0224 14.61792 443.5045 14.52258 443.9866 15.27255 444.4687 16.16003 444.9508 16.69141 445.4330 16.88480 445.9151 16.77060 446.3972 15.92206 446.8793 15.22214 447.3614 14.86261 447.8435 14.70355 448.3257 14.58197 448.8078 14.45581 449.2899 14.39005 449.7720 14.49042 450.2541 14.82825 450.7362 15.00760 451.2184 14.95129 451.7005 14.82471 452.1826 14.66180 452.6647 14.47079 453.1468 14.27020 453.6289 14.11203 454.1111 13.91214 454.5932 13.34586 455.0753 12.16916 455.5574 11.32538 456.0395 11.45404 456.5216 11.88718 457.0038 12.15335 457.4859 12.16354 457.9680 11.96170 458.4501 11.51758 458.9322 10.89035 459.4143 10.29700 459.8965 9.780090 460.3786 9.242767 460.8607 8.520844 461.3428 7.716202 461.8249 7.110474 462.3070 6.887848 462.7892 6.758987 463.2713 6.545273 463.7534 6.235626 464.2355 5.807816 464.7176 5.229691 465.1997 4.596619 465.6819 4.045151 466.1640 3.563919 466.6461 3.213348 467.1282 3.063034 467.6103 3.010284 468.0924 3.080643 468.5746 3.197250 469.0567 3.048340 469.5388 2.352844 470.0209 1.241318 470.5030 0.5840150 470.9851 0.8240810 471.4673 1.002136 471.9494 1.038452 472.4315 0.9427640 472.9136 0.7057800 473.3957 0.3405150 473.8778 9.4512999E-02 474.3600 0.6032560 474.8421 1.258652 475.3242 1.439697 475.8063 0.5139010 476.2884 0.2297360 476.7705 0.2784270 477.2527 0.1211240 477.7348 0.5444180 478.2169 0.8065490 478.6990 0.9970400 479.1811 1.376465 479.6632 2.029236 480.1454 2.123444 480.6275 0.8377230 481.1096 0.4576110 481.5917 0.5065770 482.0738 0.5820160 482.5559 1.653305 483.0380 2.297058 483.5201 2.537354 484.0023 2.284225 484.4844 1.519455 484.9665 0.7271880 485.4486 5.7326999E-02 485.9307 0.3827210 486.4128 0.3029480 486.8950 0.6420440 487.3771 1.342880 487.8592 1.217758 488.3413 0.7047880 488.8234 0.3981930 489.3055 0.4099730 489.7877 0.5074770 490.2698 0.4831850 490.7519 0.3403780 491.2340 8.9570004E-03 491.7161 0.8157200 492.1982 1.450104 492.6804 1.567139 493.1625 1.399170 493.6446 1.280685 494.1267 1.338287 494.6088 1.477448 495.0909 1.587708 495.5731 1.756149 496.0552 1.617783 496.5373 0.4729920 497.0194 0.3175960 497.5015 6.4727999E-02 497.9836 1.232376 498.4658 2.312317 498.9479 2.879105 499.4300 3.023239 499.9121 2.783478 500.3942 2.055527 500.8763 1.627213 501.3585 2.003448 501.8406 2.527557 502.3227 2.480667 502.8048 1.878342 503.2869 1.514084 503.7690 1.911942 504.2512 2.715546 504.7333 3.525009 505.2154 4.318054 505.6975 4.679596 506.1796 4.172501 506.6617 3.160873 507.1439 2.836227 507.6260 3.573730 508.1081 4.178848 508.5902 4.154999 509.0723 3.923630 509.5544 3.990128 510.0366 4.424713 510.5187 4.946899 511.0008 5.300568 511.4829 5.486862 511.9650 5.680634 512.4471 6.289444 512.9293 6.420761 513.4114 5.333496 513.8935 3.943893 514.3756 3.367889 514.8577 3.896103 515.3398 4.836655 515.8220 5.309219 516.3041 5.261932 516.7862 5.314041 517.2683 5.561707 517.7504 5.791748 518.2325 5.990829 518.7147 6.092484 519.1968 5.917953 519.6789 5.269180 520.1610 4.675034 520.6431 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