#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:34:58 +0300 (Thu, 24 May 2018) $ #$Revision: 911 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000388.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_1000388 loop_ _publ_author_name 'Moore, P. B.' _publ_section_title ; Crystal chemistry of the basic manganese arsenate minerals: II. The crystal structure of allactite ; _journal_name_full 'American Mineralogist' _journal_page_first 733 _journal_page_last 741 _journal_volume 53 _journal_year 1968 _chemical_compound_source R120095 _chemical_formula_sum 'As2 H8 Mn7 O16' _chemical_name_mineral Allactite _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 114.07 _cell_angle_gamma 90 _cell_length_a 11.03 _cell_length_b 12.12 _cell_length_c 5.51 _cell_volume 672.548 _exptl_crystal_density_diffrn 3.943 _cod_original_formula_sum 'Mn7 As2 (O16 H8)' _cod_database_code 9000164 _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 R120095.rod _rod_data_source.block 3500000 _rod_database.code 1000388 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 9000164 COD http://www.crystallography.net/cod/9000164.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 125.8338 0.0000000E+00 126.3159 1.2558000E-02 126.7980 8.8027999E-02 127.2802 1.9226000E-02 127.7623 0.5830230 128.2444 2.089417 128.7265 4.616516 129.2086 6.569473 129.6907 6.774719 130.1729 7.056671 130.6550 8.429321 131.1371 10.92947 131.6192 13.73596 132.1013 15.57649 132.5834 15.43556 133.0656 16.31519 133.5477 19.05490 134.0298 22.15814 134.5119 24.41614 134.9940 25.45326 135.4761 25.83554 135.9583 26.83626 136.4404 28.78548 136.9225 31.03754 137.4046 33.93591 137.8867 36.97943 138.3688 39.46007 138.8510 41.01224 139.3331 41.87274 139.8152 42.83057 140.2973 44.05902 140.7794 45.11752 141.2615 45.89041 141.7437 46.36911 142.2258 46.45958 142.7079 45.95074 143.1900 45.17355 143.6721 44.80524 144.1542 45.18433 144.6364 45.63390 145.1185 45.27707 145.6006 44.19772 146.0827 43.60561 146.5648 43.95517 147.0469 44.60196 147.5291 45.24104 148.0112 45.21495 148.4933 44.27110 148.9754 43.63771 149.4575 43.94519 149.9396 43.74400 150.4218 42.46606 150.9039 40.53958 151.3860 38.53644 151.8681 36.84897 152.3502 35.48863 152.8323 34.04997 153.3145 32.52095 153.7966 30.90167 154.2787 29.25468 154.7608 27.54308 155.2429 25.61339 155.7250 23.27921 156.2072 20.48750 156.6893 18.20450 157.1714 16.63133 157.6535 15.25192 158.1356 13.88846 158.6177 12.52121 159.0999 11.18240 159.5820 9.913239 160.0641 8.722382 160.5462 7.479584 161.0283 6.041931 161.5104 4.661728 161.9926 3.499649 162.4747 2.581909 162.9568 1.910324 163.4389 1.661743 163.9210 1.803345 164.4031 1.672180 164.8853 0.8268740 165.3674 0.2729950 165.8495 0.8800810 166.3316 0.7949370 166.8137 0.4911960 167.2958 0.2918550 167.7780 0.2183530 168.2601 0.4210050 168.7422 1.281799 169.2243 2.561676 169.7064 3.222137 170.1885 2.885635 170.6707 2.222931 171.1528 1.638794 171.6349 1.142532 172.1170 0.6929470 172.5991 0.2365420 173.0812 0.2332920 173.5634 0.5940700 174.0455 0.6657560 174.5276 0.7790070 175.0097 0.9942930 175.4918 1.353531 175.9739 1.942368 176.4561 2.955658 176.9382 4.651840 177.4203 5.882004 177.9024 6.260269 178.3845 6.532486 178.8666 7.059341 179.3488 7.901398 179.8309 8.928589 180.3130 9.972290 180.7951 11.06586 181.2772 12.05962 181.7593 12.97835 182.2415 13.81308 182.7236 14.49072 183.2057 15.02921 183.6878 15.70634 184.1699 16.58688 184.6520 17.81288 185.1342 18.98123 185.6163 20.08121 186.0984 21.12032 186.5805 22.15007 187.0626 23.19499 187.5447 24.12207 188.0269 24.62483 188.5090 24.59344 188.9911 24.67180 189.4732 25.08585 189.9553 25.69043 190.4374 26.26624 190.9196 26.78102 191.4017 27.16728 191.8838 27.28046 192.3659 27.11011 192.8480 26.95151 193.3301 26.97154 193.8123 27.12743 194.2944 27.28299 194.7765 27.53981 195.2586 27.58858 195.7407 27.09145 196.2228 26.04713 196.7050 24.97720 197.1871 24.28229 197.6692 23.92413 198.1513 23.42377 198.6334 22.60365 199.1155 21.66890 199.5977 20.66959 200.0798 19.62905 200.5619 18.73148 201.0440 18.31317 201.5261 18.51985 202.0082 18.36403 202.4904 17.30373 202.9725 16.11344 203.4546 15.08464 203.9367 14.27270 204.4188 13.63193 204.9009 13.18771 205.3831 13.01592 205.8652 12.84804 206.3473 12.71491 206.8294 12.55524 207.3115 12.28198 207.7936 11.91192 208.2758 11.58011 208.7579 11.49096 209.2400 11.76853 209.7221 12.03934 210.2042 12.25613 210.6863 12.49597 211.1685 12.86855 211.6506 13.37144 212.1327 13.84917 212.6148 14.05148 213.0969 13.72649 213.5790 13.66164 214.0612 14.04619 214.5433 14.55616 215.0254 14.90643 215.5075 15.03960 215.9896 15.13728 216.4717 15.46860 216.9539 16.18020 217.4360 16.76657 217.9181 17.21624 218.4002 17.54330 218.8823 17.68536 219.3644 17.62321 219.8466 17.56853 220.3287 17.86630 220.8108 18.59935 221.2929 19.20293 221.7750 19.59963 222.2571 19.83459 222.7393 19.86803 223.2214 19.61817 223.7035 19.38165 224.1856 19.70557 224.6677 20.55633 225.1498 21.20512 225.6320 21.40251 226.1141 21.27261 226.5962 20.98399 227.0783 20.52821 227.5604 19.96855 228.0425 19.34675 228.5247 18.70964 229.0068 18.14874 229.4889 17.70740 229.9710 17.36414 230.4531 17.09046 230.9352 16.92026 231.4174 16.72908 231.8995 16.45393 232.3816 16.09444 232.8637 15.62778 233.3458 15.00127 233.8279 14.25866 234.3101 13.47082 234.7922 12.47384 235.2743 11.75620 235.7564 11.77054 236.2385 12.21954 236.7206 12.48862 237.2028 12.07130 237.6849 11.18961 238.1670 10.83985 238.6491 11.47303 239.1312 11.97436 239.6133 11.80573 240.0955 11.22408 240.5776 10.64953 241.0597 10.32302 241.5418 10.20503 242.0239 10.13593 242.5060 10.21909 242.9882 10.19991 243.4703 9.947937 243.9524 9.567795 244.4345 9.211357 244.9166 8.971390 245.3987 8.815620 245.8809 8.614120 246.3630 8.478493 246.8451 8.126541 247.3272 7.342209 247.8093 6.365799 248.2914 5.507942 248.7736 4.938622 249.2557 4.595230 249.7378 4.240021 250.2199 4.008919 250.7020 3.573914 251.1841 2.718765 251.6663 1.703522 252.1484 0.8433530 252.6305 0.2857890 253.1126 4.5563001E-02 253.5947 0.4116360 254.0768 0.9859540 254.5590 1.364548 255.0411 1.455597 255.5232 1.369347 256.0053 1.212204 256.4874 1.029099 256.9695 0.8254550 257.4517 0.6139600 257.9338 0.2432480 258.4159 6.0341001E-02 258.8980 0.2322390 259.3801 0.5219650 259.8622 0.7186810 260.3444 0.7500150 260.8265 0.6149670 261.3086 0.3047870 261.7907 0.3833310 262.2728 0.9378280 262.7549 1.291283 263.2371 1.590332 263.7192 1.945206 264.2013 2.377892 264.6834 2.831932 265.1655 3.221169 265.6476 3.497177 266.1298 3.837189 266.6119 4.235672 267.0940 4.710686 267.5761 5.338257 268.0582 6.140274 268.5403 6.892632 269.0225 7.328758 269.5046 7.360359 269.9867 7.455826 270.4688 7.755051 270.9509 7.988564 271.4330 7.910362 271.9152 7.509476 272.3973 6.971672 272.8794 6.401192 273.3615 5.802773 273.8436 5.524765 274.3257 5.862068 274.8079 6.318428 275.2900 6.435455 275.7721 6.214249 276.2542 6.068840 276.7363 6.338600 277.2184 6.989647 277.7006 7.537651 278.1827 8.021339 278.6648 8.370682 279.1469 8.401062 279.6290 8.167023 280.1111 8.092575 280.5933 8.452087 281.0754 9.180313 281.5575 9.940910 282.0396 10.82537 282.5217 11.63131 283.0038 12.10286 283.4860 12.32925 283.9681 12.77569 284.4502 13.64252 284.9323 14.89353 285.4144 16.42149 285.8965 18.37797 286.3787 20.23325 286.8608 21.46605 287.3429 22.29918 287.8250 23.60473 288.3071 25.79277 288.7892 28.41480 289.2714 30.74065 289.7535 32.69263 290.2356 34.89840 290.7177 37.77347 291.1998 41.12765 291.6819 44.49449 292.1641 47.76660 292.6462 51.05303 293.1283 54.64513 293.6104 58.48460 294.0925 61.94942 294.5746 64.64382 295.0568 66.80502 295.5389 69.08080 296.0210 71.80404 296.5031 73.86906 296.9852 74.15532 297.4673 73.03602 297.9495 71.18620 298.4316 68.72692 298.9137 65.70683 299.3958 62.10372 299.8779 57.84121 300.3600 53.35793 300.8422 48.65250 301.3243 43.96867 301.8064 39.85989 302.2885 36.64082 302.7706 33.80571 303.2527 30.67326 303.7349 27.18449 304.2170 24.06921 304.6991 21.79442 305.1812 20.06332 305.6633 18.47312 306.1454 16.97755 306.6276 15.63624 307.1097 14.54199 307.5918 13.68596 308.0739 12.88169 308.5560 12.09891 309.0381 11.31795 309.5203 10.49592 310.0024 9.617783 310.4845 8.788071 310.9666 8.103577 311.4487 7.532654 311.9308 6.939438 312.4130 6.326103 312.8951 5.697716 313.3772 5.033760 313.8593 4.348770 314.3414 3.731567 314.8235 3.201118 315.3057 2.771675 315.7878 2.545547 316.2699 2.637505 316.7520 2.609940 317.2341 1.960205 317.7162 0.9576340 318.1984 0.1944810 318.6805 0.1082310 319.1626 0.3039550 319.6447 9.5435999E-02 320.1268 0.6388020 320.6089 1.305397 321.0911 1.526123 321.5732 1.477211 322.0553 1.367058 322.5374 1.205322 323.0195 1.047379 323.5016 1.002518 323.9838 1.071877 324.4659 0.9832460 324.9480 0.3774950 325.4301 0.2466660 325.9122 0.1762240 326.3943 0.7733690 326.8765 1.645576 327.3586 1.651184 327.8407 0.9362950 328.3228 0.2995530 328.8049 9.9876001E-02 329.2870 0.3264160 329.7692 0.3972090 330.2513 0.3286130 330.7334 0.3316500 331.2155 0.5385440 331.6976 0.8879010 332.1797 1.254379 332.6619 1.645355 333.1440 1.995461 333.6261 2.179283 334.1082 2.272774 334.5903 2.471931 335.0724 2.873276 335.5546 3.391510 336.0367 3.974693 336.5188 4.636932 337.0009 5.166229 337.4830 5.320229 337.9651 5.294693 338.4473 5.467941 338.9294 5.977226 339.4115 6.542564 339.8936 6.981529 340.3757 7.291824 340.8578 7.437271 341.3400 7.282013 341.8221 7.085320 342.3042 7.243103 342.7863 7.798149 343.2684 8.429001 343.7505 9.009872 344.2327 9.549362 344.7148 10.06670 345.1969 10.56397 345.6790 11.04440 346.1611 11.51479 346.6432 11.97514 347.1254 12.40788 347.6075 12.69742 348.0896 13.00996 348.5717 13.60095 349.0538 14.50437 349.5359 15.41355 350.0181 16.12983 350.5002 16.65993 350.9823 17.09738 351.4644 17.28977 351.9465 17.52242 352.4286 17.96692 352.9108 18.61199 353.3929 19.43358 353.8750 20.46206 354.3571 21.61697 354.8392 22.69569 355.3214 23.66825 355.8035 24.64165 356.2856 25.64113 356.7677 26.66568 357.2498 27.74633 357.7319 28.91160 358.2141 30.02467 358.6962 30.80667 359.1783 31.13181 359.6604 31.93111 360.1425 33.68137 360.6246 35.72853 361.1068 37.48217 361.5889 38.89594 362.0710 40.15903 362.5531 41.39215 363.0352 42.60851 363.5173 43.96930 363.9995 45.47459 364.4816 47.13466 364.9637 49.02045 365.4458 51.08466 365.9279 53.15516 366.4100 55.09845 366.8922 57.01765 367.3743 59.28073 367.8564 62.14041 368.3385 65.00967 368.8206 67.83940 369.3027 70.59709 369.7849 73.17531 370.2670 75.54745 370.7491 77.90857 371.2312 80.54613 371.7133 83.58188 372.1954 86.46994 372.6776 89.24109 373.1597 91.80935 373.6418 94.09805 374.1239 96.15636 374.6060 98.14334 375.0881 100.1975 375.5703 102.3236 376.0524 104.4667 376.5345 106.6495 377.0166 108.8406 377.4987 111.2709 377.9808 113.6234 378.4630 115.4153 378.9451 116.4484 379.4272 117.0546 379.9093 118.0048 380.3914 119.6775 380.8735 121.0762 381.3557 122.1258 381.8378 122.9346 382.3199 123.5700 382.8020 124.0820 383.2841 124.4841 383.7662 124.8085 384.2484 125.0465 384.7305 125.0101 385.2126 124.7081 385.6947 124.2206 386.1768 123.4430 386.6589 122.4631 387.1411 121.4906 387.6232 120.6895 388.1053 119.9322 388.5874 118.7459 389.0695 116.9263 389.5516 115.0470 390.0338 112.9031 390.5159 110.9371 390.9980 109.7331 391.4801 109.4365 391.9622 109.3089 392.4443 108.3780 392.9265 106.5552 393.4086 104.8107 393.8907 103.2452 394.3728 101.8178 394.8549 100.6169 395.3370 99.56419 395.8192 98.39340 396.3013 96.84139 396.7834 95.04086 397.2655 93.45983 397.7476 92.17195 398.2297 90.92055 398.7119 89.55160 399.1940 88.14064 399.6761 86.80906 400.1582 85.63427 400.6403 84.43816 401.1224 83.09167 401.6046 81.57947 402.0867 79.81958 402.5688 77.71650 403.0509 75.41651 403.5330 73.09128 404.0151 70.74157 404.4973 68.38369 404.9794 66.13731 405.4615 63.85620 405.9436 61.21901 406.4257 58.17027 406.9078 55.05498 407.3900 52.19102 407.8721 49.52922 408.3542 46.73901 408.8363 43.67853 409.3184 40.60240 409.8005 37.62305 410.2827 34.76635 410.7648 32.19243 411.2469 30.01679 411.7290 28.07641 412.2111 26.00902 412.6932 23.74938 413.1754 21.55354 413.6575 19.47138 414.1396 17.47340 414.6217 15.44321 415.1038 13.39249 415.5859 11.57657 416.0681 10.31334 416.5502 9.686897 417.0323 8.666924 417.5144 6.829384 417.9965 5.107109 418.4786 3.877365 418.9608 3.042343 419.4429 2.381783 419.9250 1.789963 420.4071 1.247856 420.8892 0.7089000 421.3713 0.2797010 421.8535 0.3164370 422.3356 1.427467 422.8177 2.465912 423.2998 2.863693 423.7819 2.624413 424.2640 2.271729 424.7462 2.382797 425.2283 3.007591 425.7104 3.363579 426.1925 3.276733 426.6746 3.086716 427.1567 2.808167 427.6389 2.509537 428.1210 2.318512 428.6031 2.322784 429.0852 2.354927 429.5673 1.991318 430.0494 1.040375 430.5316 0.3814700 431.0137 0.6507340 431.4958 0.9899900 431.9779 0.8507920 432.4600 0.2022320 432.9421 0.6338200 433.4243 1.555672 433.9064 2.492821 434.3885 3.081192 434.8706 3.139557 435.3527 3.238228 435.8348 3.838165 436.3170 4.711258 436.7991 5.473343 437.2812 5.888046 437.7633 6.361305 438.2454 7.443275 438.7275 9.020729 439.2097 10.22832 439.6918 10.62301 440.1739 10.72956 440.6560 11.37674 441.1381 12.59602 441.6202 13.74368 442.1024 14.45473 442.5845 15.10316 443.0666 16.18410 443.5487 17.71769 444.0308 19.24321 444.5129 20.36972 444.9951 21.16608 445.4772 22.33810 445.9593 24.20275 446.4414 26.00754 446.9235 27.37450 447.4056 28.58308 447.8878 30.05376 448.3699 31.92998 448.8520 34.07842 449.3341 36.31008 449.8162 38.59288 450.2983 41.05704 450.7805 43.63683 451.2626 46.41934 451.7447 49.47285 452.2268 52.77623 452.7089 56.25936 453.1910 59.83829 453.6732 63.59030 454.1553 67.82688 454.6374 72.67786 455.1195 77.84393 455.6016 83.33408 456.0837 89.01331 456.5659 94.58015 457.0480 100.0839 457.5301 105.9903 458.0122 112.8145 458.4943 120.5724 458.9764 128.7095 459.4586 136.9959 459.9407 146.0316 460.4228 156.1313 460.9049 167.0599 461.3870 178.3915 461.8691 189.8350 462.3513 201.8423 462.8334 214.9707 463.3155 229.1968 463.7976 243.9340 464.2797 259.1068 464.7618 274.6100 465.2440 290.1410 465.7261 305.6805 466.2082 322.0179 466.6903 339.4651 467.1724 357.8910 467.6545 377.2551 468.1367 397.4604 468.6188 418.3616 469.1009 439.7358 469.5830 461.5847 470.0651 484.5233 470.5472 507.9430 471.0294 532.8170 471.5115 559.4359 471.9936 587.5714 472.4757 617.3901 472.9578 648.7700 473.4399 680.9765 473.9221 713.1588 474.4042 745.2708 474.8863 777.5506 475.3684 810.2849 475.8505 843.1335 476.3326 876.1645 476.8148 909.0998 477.2969 941.8167 477.7790 974.1036 478.2611 1005.248 478.7432 1033.631 479.2253 1059.696 479.7075 1081.306 480.1896 1098.823 480.6717 1111.148 481.1538 1117.730 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