#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:34:03 +0300 (Thu, 24 May 2018) $ #$Revision: 730 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100020.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_8100020 loop_ _publ_author_name 'Kubel, F.' 'Crottaz, O.' _publ_section_title ; Crystal structure of manganese chlorine boracite, Mn3B7O13Cl Locality: synthetic ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 924 _journal_page_last 924 _journal_volume 211 _journal_year 1996 _chemical_compound_source R060425 _chemical_formula_sum 'B7 Cl Mn3 O13' _chemical_name_mineral Chambersite _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.678 _cell_length_b 8.688 _cell_length_c 12.290 _cell_volume 926.598 _exptl_crystal_density_diffrn 3.469 _cod_original_formula_sum 'Mn3 B7 O13 Cl' _cod_database_code 9008435 _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 R060425.rod _rod_data_source.block 3500000 _rod_database.code 8100020 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 9008435 COD http://www.crystallography.net/cod/9008435.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 195.6546 0.0000000E+00 196.1367 2.753042 196.6188 4.123974 197.1009 5.002609 197.5831 6.085278 198.0652 4.947515 198.5473 2.763720 199.0294 0.7911260 199.5115 0.2245600 199.9937 0.1533970 200.4758 0.1182660 200.9579 0.9440730 201.4400 2.729452 201.9221 5.448456 202.4042 7.885831 202.8864 10.15029 203.3685 12.11857 203.8506 14.33303 204.3327 17.30538 204.8148 18.93559 205.2969 17.55166 205.7791 12.67378 206.2612 8.690250 206.7433 5.795885 207.2254 3.632428 207.7075 1.649446 208.1896 0.8572460 208.6718 2.037738 209.1539 2.107794 209.6360 0.8488900 210.1181 0.6059060 210.6002 1.615103 211.0823 2.601493 211.5645 4.012395 212.0466 6.093355 212.5287 8.033718 213.0108 9.569280 213.4929 10.95178 213.9750 10.99425 214.4572 9.174856 214.9393 6.167846 215.4214 3.733923 215.9035 1.874620 216.3856 0.5796820 216.8678 0.1177260 217.3499 0.1973090 217.8320 0.3563460 218.3141 1.642418 218.7962 3.519475 219.2783 5.618604 219.7605 8.075073 220.2426 10.46996 220.7247 12.55738 221.2068 14.25721 221.6889 15.84626 222.1710 17.24892 222.6532 18.54935 223.1353 20.00480 223.6174 21.64274 224.0995 23.42260 224.5816 25.24481 225.0637 26.85219 225.5459 29.27321 226.0280 32.89051 226.5101 37.31046 226.9922 41.09393 227.4743 44.01019 227.9564 46.88424 228.4386 50.07753 228.9207 53.64812 229.4028 55.90155 229.8849 56.54057 230.3670 56.08357 230.8492 55.83066 231.3313 55.25100 231.8134 55.33226 232.2955 56.72089 232.7776 59.74136 233.2597 62.51464 233.7419 65.11610 234.2240 67.63190 234.7061 70.09818 235.1882 72.89488 235.6703 75.05926 236.1524 76.53412 236.6346 76.19402 237.1167 76.20469 237.5988 76.50170 238.0809 77.14487 238.5630 78.67429 239.0451 81.57222 239.5273 84.72742 240.0094 87.82836 240.4915 91.13258 240.9736 93.89309 241.4557 96.40449 241.9378 98.43160 242.4200 99.48699 242.9021 100.2893 243.3842 98.90130 243.8663 94.35878 244.3484 85.65472 244.8306 76.16587 245.3127 65.26588 245.7948 54.00346 246.2769 44.33350 246.7590 36.55682 247.2411 30.02352 247.7233 24.51048 248.2054 19.93390 248.6875 16.79513 249.1696 15.72452 249.6517 15.69928 250.1338 15.00034 250.6160 12.97269 251.0981 11.42866 251.5802 11.07798 252.0623 12.21621 252.5444 12.97112 253.0265 12.97101 253.5087 12.98170 253.9908 14.01074 254.4729 16.83839 254.9550 19.21928 255.4371 20.32431 255.9192 20.05949 256.4014 19.82753 256.8835 19.41939 257.3656 19.12410 257.8477 19.20302 258.3298 19.93361 258.8120 20.71384 259.2941 21.45140 259.7762 22.09301 260.2583 22.65858 260.7404 23.30849 261.2225 23.61351 261.7047 23.17950 262.1868 21.70098 262.6689 20.49669 263.1510 19.88456 263.6331 19.90737 264.1152 19.24684 264.5974 17.45428 265.0795 15.68690 265.5616 15.25883 266.0437 16.66412 266.5258 17.50067 267.0079 17.09811 267.4901 15.77687 267.9722 15.89258 268.4543 18.00908 268.9364 20.33428 269.4185 21.37966 269.9006 20.89843 270.3828 20.16999 270.8649 19.26415 271.3470 18.25132 271.8291 17.57023 272.3112 17.43377 272.7933 16.99630 273.2755 15.55308 273.7576 12.95451 274.2397 10.28149 274.7218 7.570552 275.2039 4.959610 275.6860 2.877192 276.1682 1.379004 276.6503 0.1419750 277.1324 7.1067996E-02 277.6145 1.423571 278.0966 2.031543 278.5787 1.486982 279.0609 0.2348140 279.5430 0.4876280 280.0251 0.5484710 280.5072 1.217349 280.9893 1.259400 281.4715 0.6743800 281.9536 6.7429999E-03 282.4357 0.6961770 282.9178 1.9428000E-02 283.3999 0.2824510 283.8820 4.3963999E-02 284.3642 0.8326690 284.8463 0.4109830 285.3284 0.5041760 285.8105 0.5390450 286.2926 1.044429 286.7747 1.121134 287.2569 0.7816130 287.7390 4.2870000E-02 288.2211 0.6708800 288.7032 0.6222400 289.1853 0.2521340 289.6674 6.9090001E-02 290.1496 8.7702997E-02 290.6317 0.1914520 291.1138 0.3862020 291.5959 0.6177320 292.0780 0.4965290 292.5602 0.2909120 293.0423 1.449430 293.5244 2.142098 294.0065 2.343574 294.4886 2.573935 294.9707 3.313854 295.4529 4.484309 295.9350 5.773943 296.4171 7.078224 296.8992 8.496712 297.3813 10.26400 297.8634 12.34682 298.3456 14.46931 298.8277 16.49254 299.3098 18.37968 299.7919 20.03979 300.2740 21.44699 300.7561 22.60935 301.2383 23.64556 301.7204 24.48657 302.2025 24.73820 302.6846 23.84873 303.1667 22.30731 303.6488 20.88638 304.1310 19.81989 304.6131 18.55730 305.0952 16.31387 305.5773 13.40919 306.0594 10.71781 306.5415 8.722656 307.0237 7.137372 307.5058 5.595864 307.9879 4.042607 308.4700 2.728392 308.9521 1.902743 309.4343 1.447559 309.9164 1.128085 310.3985 1.114533 310.8806 1.000999 311.3627 0.4171130 311.8448 0.6575990 312.3270 1.509842 312.8091 6.4897001E-02 313.2912 1.163093 313.7733 1.516848 314.2554 0.1175410 314.7375 1.553862 315.2197 0.3883080 315.7018 0.1777160 316.1839 0.2008650 316.6660 1.100445 317.1481 1.131080 317.6302 0.6806230 318.1124 1.279104 318.5945 0.1171140 319.0766 0.2123430 319.5587 1.679763 320.0408 1.612468 320.5229 0.1092530 321.0051 2.270812 321.4872 3.421651 321.9693 2.314497 322.4514 1.464138 322.9335 1.530551 323.4156 2.177999 323.8978 2.760908 324.3799 3.365647 324.8620 3.707928 325.3441 3.553222 325.8262 2.569842 326.3083 2.091946 326.7905 2.282535 327.2726 3.013673 327.7547 4.120795 328.2368 6.308355 328.7189 8.132853 329.2010 8.984343 329.6832 8.665182 330.1653 9.504033 330.6474 12.43324 331.1295 15.84783 331.6116 18.47838 332.0938 19.97504 332.5759 21.22489 333.0580 22.27581 333.5401 23.15126 334.0222 23.89974 334.5043 24.30606 334.9865 24.82268 335.4686 25.71836 335.9507 27.05895 336.4328 28.80559 336.9149 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363.9135 66.61143 364.3956 62.75842 364.8777 60.15337 365.3598 58.06920 365.8419 57.17550 366.3241 56.53414 366.8062 54.73867 367.2883 50.50537 367.7704 46.15222 368.2526 42.20633 368.7347 38.67379 369.2168 35.56326 369.6989 33.11077 370.1810 30.83048 370.6631 28.39242 371.1453 25.42109 371.6274 22.66431 372.1095 20.32850 372.5916 18.26114 373.0737 16.30432 373.5558 14.28100 374.0380 12.45268 374.5201 10.84743 375.0022 9.452715 375.4843 8.622967 375.9664 8.478988 376.4485 8.865577 376.9307 9.300607 377.4128 9.743519 377.8949 10.05808 378.3770 10.20288 378.8591 10.11103 379.3412 10.09419 379.8234 10.13014 380.3055 10.27776 380.7876 10.68470 381.2697 11.33692 381.7518 11.87490 382.2339 12.19659 382.7161 12.34746 383.1982 12.34651 383.6803 12.20281 384.1624 12.18309 384.6445 12.52554 385.1266 13.14576 385.6088 13.88625 386.0909 14.77891 386.5730 15.60675 387.0551 16.07773 387.5372 16.26150 388.0193 16.36408 388.5015 16.38542 388.9836 16.48793 389.4657 17.04151 389.9478 18.06837 390.4299 18.79780 390.9120 18.40024 391.3942 17.48899 391.8763 16.82507 392.3584 16.70393 392.8405 16.86209 393.3226 17.10001 393.8047 17.47760 394.2869 18.28444 394.7690 19.93125 395.2511 21.78959 395.7332 23.45434 396.2154 24.70622 396.6975 26.11325 397.1796 27.67429 397.6617 29.50096 398.1438 31.75780 398.6259 35.35578 399.1081 38.61870 399.5902 40.92960 400.0723 42.20085 400.5544 42.96965 401.0365 43.49475 401.5186 43.43160 402.0008 42.43195 402.4829 40.13454 402.9650 37.49964 403.4471 34.39808 403.9292 31.06911 404.4113 28.49882 404.8935 26.93630 405.3756 25.52282 405.8577 23.83136 406.3398 21.85775 406.8219 19.67896 407.3040 17.18228 407.7862 14.83945 408.2683 13.55829 408.7504 13.30948 409.2325 12.79826 409.7146 11.40227 410.1967 9.497659 410.6789 8.141441 411.1610 7.298782 411.6431 6.692734 412.1252 6.259202 412.6073 5.933377 413.0894 5.525677 413.5716 5.014856 414.0537 4.397817 414.5358 3.621448 415.0179 2.729173 415.5000 1.835566 415.9821 0.7371750 416.4643 0.1778550 416.9464 0.3716770 417.4285 0.2370240 417.9106 0.9022400 418.3927 1.178029 418.8748 1.225187 419.3570 1.229115 419.8391 1.381083 420.3212 1.384988 420.8033 0.9312000 421.2854 0.1559560 421.7675 0.3145620 422.2497 0.1742900 422.7318 0.2464960 423.2139 0.7620800 423.6960 1.187251 424.1781 1.963842 424.6602 3.871294 425.1424 5.968938 425.6245 6.817865 426.1066 5.118656 426.5887 3.829188 427.0709 3.847070 427.5530 5.158150 428.0351 5.550721 428.5172 4.481870 428.9993 3.398779 429.4814 3.590953 429.9636 5.492463 430.4457 6.640219 430.9278 6.644827 431.4099 5.963934 431.8920 5.525201 432.3741 5.282672 432.8563 5.118043 433.3384 4.795429 433.8205 4.434733 434.3026 4.819253 434.7847 6.134951 435.2668 7.429432 435.7490 7.539360 436.2311 6.771994 436.7132 6.215227 437.1953 6.177716 437.6774 6.447994 438.1595 6.986846 438.6417 7.666750 439.1238 7.958678 439.6059 7.205040 440.0880 6.075279 440.5701 5.302578 441.0522 5.007353 441.5344 4.763044 442.0165 4.391722 442.4986 3.887593 442.9807 3.244292 443.4628 2.187339 443.9449 1.257311 444.4271 0.8260560 444.9092 0.7776470 445.3913 0.4415070 445.8734 0.8622590 446.3555 0.4685400 446.8376 0.1614690 447.3198 0.2829370 447.8019 0.5653470 448.2840 0.5279760 448.7661 0.3668810 449.2482 0.3761590 449.7303 0.7826470 450.2125 0.9628820 450.6946 0.6862200 451.1767 6.3000002E-04 451.6588 0.3911360 452.1409 0.4550360 452.6230 0.3014270 453.1052 4.6918001E-02 453.5873 0.6129780 454.0694 0.8865320 454.5515 0.1151990 455.0337 0.3897060 455.5158 0.5555500 455.9979 0.8233470 456.4800 2.299639 456.9621 1.428420 457.4442 0.6865510 457.9264 0.6199350 458.4085 0.3992330 458.8906 0.5494460 459.3727 0.3523420 459.8548 0.5096400 460.3369 0.4846990 460.8191 0.1616930 461.3012 0.5893570 461.7833 0.6187680 462.2654 0.4061450 462.7475 0.2757880 463.2296 0.6614550 463.7118 0.9262070 464.1939 0.5047740 464.6760 0.6514990 465.1581 0.2350780 465.6402 0.7295840 466.1223 0.1750490 466.6045 0.6065230 467.0866 0.2070730 467.5687 0.6708220 468.0508 0.7099810 468.5329 0.3457210 469.0150 0.4565880 469.4972 2.261635 469.9793 3.631315 470.4614 4.021226 470.9435 3.380264 471.4256 2.747302 471.9077 2.035721 472.3899 1.507310 472.8720 1.517978 473.3541 2.136099 473.8362 2.526462 474.3183 2.503232 474.8004 2.121467 475.2826 1.598287 475.7647 0.9604000 476.2468 0.7182850 476.7289 1.379458 477.2110 2.574357 477.6931 3.693921 478.1753 4.733511 478.6574 5.134546 479.1395 3.845223 479.6216 1.780713 480.1037 0.3265100 480.5858 2.0834999E-02 481.0680 3.7349001E-02 481.5501 0.1835130 482.0322 0.3765810 482.5143 0.5287400 482.9964 0.6967730 483.4786 0.7394310 483.9607 0.4585110 484.4428 0.1949500 484.9249 0.4719990 485.4070 0.2776750 485.8892 1.073329 486.3713 1.078428 486.8534 9.6807003E-02 487.3355 0.9022760 487.8176 0.2932900 488.2997 0.1466110 488.7819 0.5172540 489.2640 0.2635540 489.7461 0.7368070 490.2282 0.9312870 490.7103 0.3583750 491.1924 0.4264750 491.6746 0.5348560 492.1567 1.527504 492.6388 2.141917 493.1209 2.394987 493.6030 2.314956 494.0851 1.821546 494.5673 1.237901 495.0494 0.9617480 495.5315 0.9784730 496.0136 1.242607 496.4957 2.085983 496.9778 2.956126 497.4600 3.130836 497.9421 2.675054 498.4242 2.269865 498.9063 2.345344 499.3884 2.637358 499.8705 2.861552 500.3527 2.768129 500.8348 3.091799 501.3169 4.824623 501.7990 6.927381 502.2811 7.939760 502.7632 5.840619 503.2454 4.505347 503.7275 5.108857 504.2096 7.465418 504.6917 9.203463 505.1738 10.04437 505.6559 10.65746 506.1381 11.41412 506.6202 12.43637 507.1023 13.07962 507.5844 13.25373 508.0665 13.21336 508.5486 13.35310 509.0308 13.68275 509.5129 13.73887 509.9950 13.47962 510.4771 12.85491 510.9592 11.39176 511.4413 9.208075 511.9235 7.473126 512.4056 7.058249 512.8877 7.380963 513.3698 7.573301 513.8519 7.601325 514.3340 7.588851 514.8162 8.050226 515.2983 8.554082 515.7804 8.451763 516.2625 6.506822 516.7446 5.154021 517.2267 5.615258 517.7089 7.432812 518.1910 9.512372 518.6731 12.22340 519.1552 14.55746 519.6373 16.03059 520.1194 16.57541 520.6016 17.18719 521.0837 17.94237 521.5658 18.67314 522.0479 19.19087 522.5300 19.26050 523.0121 19.82592 523.4943 21.34027 523.9764 22.97632 524.4585 22.97334 524.9406 21.27488 525.4227 18.94566 525.9048 16.13818 526.3870 13.19464 526.8691 10.79754 527.3513 8.884703 527.8334 7.241936 528.3155 5.700408 528.7976 4.318245 529.2797 3.227461 529.7618 2.479219 530.2440 1.755328 530.7261 0.3757270 531.2082 0.9666670 531.6903 1.363093 532.1724 0.7706290 532.6545 2.522479 533.1367 2.538446 533.6188 1.342597 534.1009 0.8361820 534.5830 1.866991 535.0651 3.095521 535.5472 4.065013 536.0294 4.723999 536.5115 5.576807 536.9936 6.705157 537.4757 7.914145 537.9578 9.015138 538.4399 9.978528 538.9221 10.98711 539.4042 12.02026 539.8863 13.20484 540.3684 15.04061 540.8505 17.43426 541.3326 19.27331 541.8148 19.91726 542.2969 19.78945 542.7790 19.45137 543.2611 19.08758 543.7432 19.21047 544.2253 20.97812 544.7075 22.91066 545.1896 23.45574 545.6717 22.25241 546.1538 21.03343 546.6359 20.24579 547.1180 19.85381 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