#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:03:48 +0300 (Thu, 26 Apr 2018) $ #$Revision: 643 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000177.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_1000177 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 R150120 _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 R150120.rod _rod_data_source.block 3500000 _rod_database.code 1000177 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 103.1307 0.0000000E+00 103.6128 0.5240480 104.0950 0.1279600 104.5771 7.0404001E-02 105.0592 0.5600280 105.5413 1.502869 106.0234 3.374054 106.5055 6.515839 106.9877 10.69632 107.4698 15.25500 107.9519 20.80084 108.4340 25.76526 108.9161 29.48898 109.3982 32.16077 109.8804 34.19626 110.3625 35.67941 110.8446 36.32626 111.3267 38.85794 111.8088 44.53403 112.2909 50.33322 112.7731 55.41116 113.2552 59.46182 113.7373 62.16052 114.2194 63.17221 114.7015 62.01855 115.1836 59.59421 115.6658 55.21808 116.1479 49.73505 116.6300 43.84460 117.1121 37.86230 117.5942 32.44843 118.0763 28.78299 118.5584 27.10925 119.0406 28.05157 119.5227 29.68842 120.0048 30.69177 120.4869 30.88528 120.9690 30.66669 121.4511 30.13010 121.9333 28.97723 122.4154 27.13425 122.8975 25.31308 123.3796 24.35446 123.8617 24.39395 124.3438 24.06833 124.8260 22.27328 125.3081 19.93381 125.7902 17.76370 126.2723 15.96463 126.7544 14.56067 127.2365 13.66510 127.7187 13.37891 128.2008 13.50699 128.6829 14.45609 129.1650 15.61108 129.6471 16.18521 130.1292 15.68225 130.6114 14.14529 131.0935 12.13907 131.5756 8.881287 132.0577 5.873566 132.5398 3.594421 133.0219 1.903259 133.5041 0.3457030 133.9862 1.568878 134.4683 4.076111 134.9504 5.211273 135.4325 4.541260 135.9146 3.038330 136.3968 1.251770 136.8789 0.7262570 137.3610 3.040863 137.8431 5.751740 138.3252 8.970276 138.8073 12.59464 139.2895 16.19946 139.7716 20.20706 140.2537 25.35275 140.7358 31.92825 141.2179 39.04507 141.7000 45.57727 142.1821 51.56601 142.6643 57.65121 143.1464 64.89102 143.6285 72.64951 144.1106 78.68192 144.5927 82.60266 145.0748 84.14313 145.5570 83.41187 146.0391 80.43378 146.5212 76.08810 147.0033 70.48694 147.4854 63.35860 147.9675 57.34734 148.4497 53.50755 148.9318 50.59123 149.4139 47.87634 149.8960 45.26683 150.3781 43.35732 150.8602 43.10007 151.3424 44.90231 151.8245 47.65063 152.3066 50.97675 152.7887 55.06966 153.2708 60.20245 153.7529 66.44374 154.2351 73.58084 154.7172 81.14175 155.1993 89.84415 155.6814 98.11794 156.1635 105.9286 156.6456 113.3038 157.1278 120.4101 157.6099 127.3718 158.0920 133.8550 158.5741 138.4316 159.0562 141.6461 159.5383 142.8548 160.0205 141.7274 160.5026 138.3901 160.9847 133.2882 161.4668 126.1422 161.9489 117.0328 162.4310 107.1459 162.9131 95.54095 163.3953 84.15353 163.8774 73.98151 164.3595 64.99286 164.8416 57.10585 165.3237 50.54105 165.8058 45.08687 166.2880 40.07962 166.7701 35.52025 167.2522 31.32063 167.7343 27.36914 168.2164 23.64273 168.6985 20.34056 169.1807 17.73154 169.6628 15.59279 170.1449 13.67990 170.6270 11.83003 171.1091 10.21117 171.5912 9.335022 172.0734 9.723099 172.5555 9.881989 173.0376 8.953964 173.5197 7.516296 174.0018 6.372528 174.4839 6.016998 174.9661 6.341965 175.4482 6.732697 175.9303 7.340775 176.4124 7.833832 176.8945 7.999908 177.3766 7.992844 177.8588 8.101166 178.3409 8.553818 178.8230 9.356400 179.3051 10.01346 179.7872 10.42455 180.2693 10.79041 180.7515 11.21011 181.2336 11.63571 181.7157 11.95218 182.1978 12.05237 182.6799 11.91374 183.1620 11.68556 183.6441 11.24434 184.1263 10.83876 184.6084 10.57193 185.0905 10.45683 185.5726 10.48596 186.0547 10.68561 186.5368 11.09308 187.0190 11.39035 187.5011 11.56622 187.9832 11.64330 188.4653 11.60468 188.9474 11.45091 189.4296 11.24562 189.9117 11.01773 190.3938 10.77600 190.8759 10.64665 191.3580 10.81688 191.8401 10.94571 192.3223 10.60516 192.8044 9.776855 193.2865 8.994888 193.7686 8.745438 194.2507 8.942078 194.7328 9.371597 195.2150 10.07845 195.6971 10.88194 196.1792 11.47093 196.6613 11.83023 197.1434 11.88924 197.6255 11.51221 198.1077 10.82091 198.5898 10.09761 199.0719 9.411423 199.5540 8.783798 200.0361 8.310623 200.5182 7.960434 201.0004 7.842117 201.4825 8.188248 201.9646 8.805176 202.4467 9.218765 202.9288 8.972046 203.4109 8.118515 203.8930 7.599091 204.3752 7.693420 204.8573 7.871201 205.3394 8.023087 205.8215 8.106110 206.3036 8.068527 206.7857 7.899689 207.2679 7.609482 207.7500 6.995880 208.2321 5.613022 208.7142 4.295334 209.1963 3.302597 209.6784 2.609970 210.1606 2.065414 210.6427 1.527939 211.1248 0.9836580 211.6069 0.6270290 212.0890 0.5944520 212.5711 0.6025390 213.0533 0.5759280 213.5354 0.4953310 214.0175 0.3466950 214.4996 0.1101530 214.9817 0.2327730 215.4638 0.5426480 215.9460 0.8417360 216.4281 1.100388 216.9102 1.303864 217.3923 1.452896 217.8744 1.579987 218.3565 1.735474 218.8387 1.939285 219.3208 1.853134 219.8029 1.196609 220.2850 0.5155640 220.7671 0.1629330 221.2492 0.1361850 221.7314 0.1960910 222.2135 0.1604000 222.6956 1.4801000E-02 223.1777 0.2031860 223.6598 0.7148740 224.1419 1.139511 224.6240 1.068924 225.1062 0.5114590 225.5883 1.2772000E-02 226.0704 3.0594001E-02 226.5525 0.4082180 227.0346 0.7294160 227.5167 0.8274080 227.9989 0.8433690 228.4810 0.8325040 228.9631 0.7940220 229.4452 0.9258730 229.9273 1.570419 230.4094 2.505203 230.8916 3.104263 231.3737 3.036575 231.8558 2.702271 232.3379 2.569656 232.8200 2.681381 233.3021 2.775391 233.7843 2.583389 234.2664 2.285614 234.7485 2.167496 235.2306 2.367584 235.7127 2.720779 236.1948 2.998138 236.6770 3.174057 237.1591 3.393494 237.6412 3.735245 238.1233 4.160797 238.6054 4.666122 239.0875 5.305588 239.5697 5.943085 240.0518 6.330185 240.5339 6.391922 241.0160 6.437317 241.4981 6.557159 241.9802 6.729660 242.4624 6.938553 242.9445 7.176605 243.4266 7.458527 243.9087 7.822510 244.3908 8.303146 244.8729 8.774902 245.3550 9.254410 245.8372 9.682404 246.3193 9.975479 246.8014 10.09833 247.2835 10.15851 247.7656 10.40091 248.2477 11.03288 248.7299 11.32899 249.2120 10.85417 249.6941 10.22563 250.1762 9.917175 250.6583 10.07050 251.1404 10.51132 251.6226 10.91795 252.1047 11.21663 252.5868 11.63741 253.0689 12.11761 253.5510 12.69580 254.0331 13.53178 254.5153 14.64414 254.9974 15.76939 255.4795 16.44109 255.9616 16.26849 256.4437 16.46835 256.9258 17.02876 257.4080 17.92534 257.8901 19.26630 258.3722 20.98962 258.8543 22.83441 259.3364 24.40872 259.8185 25.67688 260.3007 26.72406 260.7828 27.28534 261.2649 27.87674 261.7470 28.86566 262.2291 30.26630 262.7112 31.78793 263.1934 33.10806 263.6755 34.17159 264.1576 35.21507 264.6397 36.12065 265.1218 37.09921 265.6039 38.26384 266.0861 39.60349 266.5682 41.05722 267.0503 42.58206 267.5324 44.20380 268.0145 45.70993 268.4966 47.18430 268.9788 48.48973 269.4609 49.48688 269.9430 50.24042 270.4251 50.94846 270.9072 51.77911 271.3893 52.73199 271.8715 53.55986 272.3536 54.66724 272.8357 55.27213 273.3178 54.98279 273.7999 53.91051 274.2820 52.36923 274.7642 50.53632 275.2463 48.42805 275.7284 46.22662 276.2105 43.81212 276.6926 41.44107 277.1747 39.18622 277.6568 37.08450 278.1389 35.09999 278.6211 33.15311 279.1032 31.31946 279.5853 30.04988 280.0674 29.61006 280.5495 29.30638 281.0316 28.95274 281.5138 28.62915 281.9959 28.46072 282.4780 28.49142 282.9601 28.68253 283.4422 28.99092 283.9243 29.58463 284.4065 30.05467 284.8886 30.27614 285.3707 30.31110 285.8528 30.24707 286.3349 30.10912 286.8170 29.90140 287.2992 29.61415 287.7813 29.21906 288.2634 28.88602 288.7455 28.68301 289.2276 28.53015 289.7097 28.38249 290.1919 28.23689 290.6740 27.96976 291.1561 27.34537 291.6382 26.28989 292.1203 25.47285 292.6024 25.17963 293.0846 25.03188 293.5667 24.60034 294.0488 23.83458 294.5309 23.10902 295.0130 22.81447 295.4951 22.96025 295.9773 22.94102 296.4594 22.75095 296.9415 22.37801 297.4236 21.66371 297.9057 20.65395 298.3878 19.82603 298.8700 19.64464 299.3521 19.94798 299.8342 19.70027 300.3163 18.63940 300.7984 17.28546 301.2805 15.75330 301.7627 14.12000 302.2448 12.71623 302.7269 11.77757 303.2090 11.14056 303.6911 10.28322 304.1732 9.058563 304.6554 7.870560 305.1375 7.007019 305.6196 6.325699 306.1017 5.423416 306.5838 4.100433 307.0659 2.581436 307.5481 1.310242 308.0302 0.3096310 308.5123 0.6273960 308.9944 1.746719 309.4765 2.809265 309.9586 3.291534 310.4408 2.980621 310.9229 2.416046 311.4050 2.389175 311.8871 2.927261 312.3692 3.190948 312.8513 2.800446 313.3335 2.150497 313.8156 1.785141 314.2977 1.798462 314.7798 1.704407 315.2619 0.9887390 315.7440 0.3206630 316.2262 1.555008 316.7083 2.502747 317.1904 3.468292 317.6725 4.710968 318.1546 6.234329 318.6367 7.868469 319.1188 9.507675 319.6010 11.17331 320.0831 12.95953 320.5652 14.98422 321.0473 17.01785 321.5294 19.10385 322.0115 21.13423 322.4937 22.74271 322.9758 23.70834 323.4579 24.18130 323.9400 24.50673 324.4221 24.62505 324.9042 24.76030 325.3864 25.27989 325.8685 25.83368 326.3506 25.65459 326.8327 24.40660 327.3148 22.71219 327.7969 21.51378 328.2791 20.84865 328.7612 20.29994 329.2433 19.85980 329.7254 19.47003 330.2075 19.06160 330.6896 18.62263 331.1718 18.18858 331.6539 17.79179 332.1360 17.43661 332.6181 17.09700 333.1002 16.92529 333.5823 16.65509 334.0645 15.78610 334.5466 14.46237 335.0287 13.69882 335.5108 14.35439 335.9929 16.20245 336.4750 17.41318 336.9572 17.34166 337.4393 17.39780 337.9214 18.02303 338.4035 19.22316 338.8856 21.03400 339.3677 23.51413 339.8499 26.50302 340.3320 29.58009 340.8141 32.53661 341.2962 35.90919 341.7783 40.05525 342.2604 44.58658 342.7426 48.90784 343.2247 52.83104 343.7068 56.78194 344.1889 61.33517 344.6710 66.67014 345.1531 72.24684 345.6353 78.12236 346.1174 84.16115 346.5995 90.33746 347.0816 96.57033 347.5637 102.7729 348.0458 108.8159 348.5280 114.7220 349.0101 120.3297 349.4922 125.4850 349.9743 130.5471 350.4564 135.8126 350.9385 141.0710 351.4207 145.8470 351.9028 149.8176 352.3849 153.1282 352.8670 156.4123 353.3491 159.8855 353.8312 163.0592 354.3134 165.5330 354.7955 167.8053 355.2776 170.6016 355.7597 174.1494 356.2418 177.8857 356.7239 180.8861 357.2061 182.8720 357.6882 184.5881 358.1703 186.2153 358.6524 187.4714 359.1345 188.2916 359.6166 188.5908 360.0987 188.1778 360.5808 186.9087 361.0630 184.8206 361.5451 181.4111 362.0272 176.4047 362.5093 170.4836 362.9914 163.4646 363.4735 155.6946 363.9557 147.8293 364.4378 140.2418 364.9199 132.8764 365.4020 125.4916 365.8841 117.9986 366.3662 110.5948 366.8484 103.1283 367.3305 95.85071 367.8126 88.98279 368.2947 82.65907 368.7768 76.88016 369.2589 71.63370 369.7411 67.02744 370.2232 62.63387 370.7053 58.41331 371.1874 54.45245 371.6695 50.67091 372.1516 47.12332 372.6338 43.95329 373.1159 41.38513 373.5980 39.42143 374.0801 37.49464 374.5622 35.56943 375.0443 33.72855 375.5265 32.04230 376.0086 30.43929 376.4907 28.80850 376.9728 27.06146 377.4549 25.31113 377.9370 23.81209 378.4192 22.62166 378.9013 21.52519 379.3834 20.56020 379.8655 19.60611 380.3476 18.54872 380.8297 17.36717 381.3119 16.17546 381.7940 15.08360 382.2761 14.08870 382.7582 13.16081 383.2403 12.29083 383.7224 11.50435 384.2046 10.80431 384.6867 10.19064 385.1688 9.639740 385.6509 9.166183 386.1330 8.748871 386.6151 8.308990 387.0973 7.808975 387.5794 7.426163 388.0615 7.357483 388.5436 7.444061 389.0257 7.437576 389.5078 7.175735 389.9900 7.022537 390.4721 7.494705 390.9542 8.481140 391.4363 9.060867 391.9184 8.770920 392.4005 8.138550 392.8827 7.908844 393.3648 8.101456 393.8469 8.316696 394.3290 8.432083 394.8111 8.464676 395.2932 8.491241 395.7754 8.538666 396.2575 8.385559 396.7396 7.716522 397.2217 6.592026 397.7038 5.765121 398.1859 5.508362 398.6681 5.337509 399.1501 4.860596 399.6323 4.177780 400.1144 3.741882 400.5965 3.870880 401.0786 4.244827 401.5607 3.877197 402.0428 2.277573 402.5250 0.9202420 403.0071 7.2998002E-02 403.4892 0.4089360 403.9713 0.6013950 404.4534 0.5427400 404.9355 0.4114380 405.4177 0.4225010 405.8998 0.6220550 406.3819 0.7250820 406.8640 0.6753540 407.3461 0.5942840 407.8282 0.5940550 408.3104 0.6150210 408.7925 0.4884640 409.2746 9.5291004E-02 409.7567 0.4946290 410.2388 0.9541470 410.7209 0.9396970 411.2031 1.254211 411.6852 2.253693 412.1673 3.445801 412.6494 4.306854 413.1315 4.726547 413.6136 5.054672 414.0958 5.760544 414.5779 6.928284 415.0600 8.149979 415.5421 9.307297 416.0242 10.62985 416.5063 12.20767 416.9885 14.03394 417.4706 16.08662 417.9527 18.45172 418.4348 20.95580 418.9169 22.98233 419.3990 24.26991 419.8812 25.63797 420.3633 27.53151 420.8454 29.50459 421.3275 31.20903 421.8096 32.56795 422.2917 33.49171 422.7739 33.77414 423.2560 33.43968 423.7381 33.05949 424.2202 32.88095 424.7023 32.42197 425.1844 31.26489 425.6666 29.53914 426.1487 27.68765 426.6308 25.88441 427.1129 24.06229 427.5950 22.09987 428.0771 19.97255 428.5593 17.88618 429.0414 15.88493 429.5235 14.05505 430.0056 12.53992 430.4877 11.43906 430.9698 10.43295 431.4520 9.415558 431.9341 8.397644 432.4162 7.285393 432.8983 6.012978 433.3804 4.891754 433.8625 4.338898 434.3447 4.449371 434.8268 4.581161 435.3089 4.784775 435.7910 4.901886 436.2731 4.772873 436.7552 4.507729 437.2374 4.376068 437.7195 4.523155 438.2016 4.866455 438.6837 5.158585 439.1658 5.277344 439.6479 5.495888 440.1301 5.842781 440.6122 6.288139 441.0943 6.928795 441.5764 7.744537 442.0585 8.446075 442.5406 8.609169 443.0227 8.087189 443.5049 8.048302 443.9870 8.927444 444.4691 9.817871 444.9512 10.37001 445.4333 10.75694 445.9154 11.32809 446.3976 12.28634 446.8797 13.44645 447.3618 14.34614 447.8439 14.85845 448.3260 15.44681 448.8081 16.31367 449.2903 17.20561 449.7724 17.97034 450.2545 18.60625 450.7366 19.20719 451.2187 19.86133 451.7008 20.54702 452.1830 21.12434 452.6651 21.54968 453.1472 21.81424 453.6293 21.76990 454.1114 21.62059 454.5935 21.67846 455.0757 22.11399 455.5578 22.52037 456.0399 22.65903 456.5220 22.51837 457.0041 21.94654 457.4862 20.75690 457.9684 19.41734 458.4505 18.57276 458.9326 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