#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:49 +0300 (Thu, 26 Apr 2018) $ #$Revision: 505 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100007.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_8100007 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 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 R060425.rod _rod_data_source.block 3500000 _rod_database.code 8100007 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 185.1003 0.0000000E+00 185.5824 1.758026 186.0645 3.485062 186.5466 5.184418 187.0287 6.153641 187.5108 8.437302 187.9930 7.594055 188.4751 5.690781 188.9572 3.201385 189.4393 0.4180450 189.9214 0.4931340 190.4035 2.063385 190.8857 4.968903 191.3678 7.372513 191.8499 9.558350 192.3320 10.86447 192.8141 11.39748 193.2962 11.38550 193.7784 10.39388 194.2605 7.865311 194.7426 5.458298 195.2247 3.491165 195.7068 2.392700 196.1889 2.674591 196.6711 3.033508 197.1532 3.230576 197.6353 3.047180 198.1174 1.903244 198.5995 1.304688 199.0816 2.381470 199.5638 4.900574 200.0459 7.538605 200.5280 9.710785 201.0101 11.45444 201.4922 12.80113 201.9743 14.09563 202.4565 14.78564 202.9386 14.14706 203.4207 12.15375 203.9028 9.837387 204.3849 7.535660 204.8670 5.324997 205.3492 3.297195 205.8313 1.346542 206.3134 0.2564390 206.7955 1.178772 207.2776 1.399857 207.7597 0.9965820 208.2419 0.3034210 208.7240 2.086227 209.2061 4.122604 209.6882 6.495575 210.1703 8.780228 210.6524 10.29768 211.1346 11.05226 211.6167 10.93047 212.0988 9.272339 212.5809 7.094162 213.0630 5.275131 213.5451 4.153595 214.0273 3.657928 214.5094 3.735275 214.9915 4.848160 215.4736 5.698929 215.9557 5.615295 216.4378 5.420364 216.9200 6.026581 217.4021 7.816681 217.8842 10.31076 218.3663 12.23166 218.8484 13.13547 219.3305 14.07262 219.8127 15.29758 220.2948 16.53494 220.7769 17.47633 221.2590 17.94653 221.7411 18.22124 222.2232 19.20319 222.7054 21.93359 223.1875 24.20599 223.6696 25.62648 224.1517 26.67317 224.6338 27.69890 225.1159 28.92055 225.5980 30.35751 226.0802 32.08710 226.5623 35.49939 227.0444 37.53438 227.5265 37.17311 228.0086 35.53914 228.4907 33.87955 228.9729 32.64195 229.4550 31.95839 229.9371 32.55014 230.4192 35.31546 230.9013 37.35733 231.3834 37.75667 231.8656 37.45099 232.3477 37.81432 232.8298 39.64012 233.3119 42.14810 233.7940 43.50577 234.2761 43.31841 234.7583 43.21819 235.2404 43.29413 235.7225 43.75494 236.2046 44.98250 236.6867 47.12248 237.1688 50.01643 237.6510 53.70676 238.1331 58.35727 238.6152 62.56589 239.0973 66.46777 239.5794 69.54839 240.0615 70.70764 240.5437 69.58473 241.0258 66.52318 241.5079 61.64195 241.9900 55.01587 242.4721 48.05945 242.9542 41.25862 243.4364 34.56136 243.9185 28.57788 244.4006 23.44254 244.8827 19.08455 245.3648 15.40707 245.8469 12.36928 246.3290 9.900513 246.8112 8.123749 247.2933 6.889801 247.7754 5.684174 248.2575 4.375961 248.7396 3.511703 249.2217 3.659409 249.7039 4.593658 250.1860 5.601151 250.6681 6.296188 251.1502 6.760147 251.6323 7.356033 252.1144 8.315887 252.5966 9.084778 253.0787 9.076767 253.5608 8.567276 254.0429 8.320663 254.5250 9.161148 255.0071 10.66022 255.4893 10.98071 255.9714 9.375381 256.4535 7.761765 256.9356 6.817596 257.4177 6.392426 257.8998 6.360428 258.3820 6.876892 258.8641 7.720474 259.3462 8.024521 259.8283 7.352234 260.3104 6.850311 260.7925 7.213867 261.2747 7.829910 261.7568 7.718750 262.2389 6.199310 262.7210 4.035049 263.2031 3.576233 263.6852 6.050476 264.1674 8.152618 264.6495 8.698532 265.1316 8.722778 265.6137 9.468277 266.0958 11.55408 266.5779 14.18300 267.0601 15.45711 267.5422 14.42319 268.0243 13.66676 268.5064 14.05295 268.9885 14.58890 269.4706 14.34250 269.9528 12.99048 270.4349 10.98048 270.9170 9.096146 271.3991 7.182053 271.8812 5.786224 272.3633 5.531158 272.8455 5.360474 273.3276 4.319397 273.8097 2.234543 274.2918 0.1921840 274.7739 1.945313 275.2560 2.998184 275.7382 3.312683 276.2202 2.431671 276.7024 1.333878 277.1845 0.7980040 277.6666 0.8305820 278.1487 0.7152100 278.6308 0.5286710 279.1129 3.466293 279.5951 5.550064 280.0772 6.789154 280.5593 7.358810 281.0414 7.051910 281.5235 6.063293 282.0056 4.977600 282.4878 4.374084 282.9699 4.341980 283.4520 4.119598 283.9341 3.489670 284.4162 2.907349 284.8983 2.552277 285.3805 2.403885 285.8626 2.340027 286.3447 2.249405 286.8268 2.138519 287.3089 2.370209 287.7910 3.404572 288.2732 4.256989 288.7553 4.509521 289.2374 4.381622 289.7195 4.320114 290.2016 4.604446 290.6837 5.152863 291.1659 5.509781 291.6480 5.308823 292.1301 5.342476 292.6122 5.740623 293.0943 6.450874 293.5764 7.403809 294.0586 8.573715 294.5407 9.942223 295.0228 11.46692 295.5049 13.51077 295.9870 15.26498 296.4691 16.42751 296.9513 17.40503 297.4334 18.81362 297.9155 20.81727 298.3976 22.79865 298.8797 23.71010 299.3618 23.01015 299.8440 22.08361 300.3261 20.58981 300.8082 19.09312 301.2903 18.21528 301.7724 18.00441 302.2545 17.77692 302.7367 16.66863 303.2188 14.32791 303.7009 12.45664 304.1830 11.49383 304.6651 10.57465 305.1472 9.049652 305.6294 6.979790 306.1115 4.925056 306.5936 3.355270 307.0757 2.295570 307.5578 1.450638 308.0399 0.9947890 308.5221 0.5362550 309.0042 0.2675630 309.4863 1.234184 309.9684 1.833557 310.4505 1.683632 310.9326 0.9164810 311.4148 0.4354860 311.8969 0.1002810 312.3790 0.1439590 312.8611 1.112099 313.3432 2.412834 313.8253 3.091003 314.3075 2.691269 314.7896 1.512245 315.2717 0.2745670 315.7538 1.730606 316.2359 2.767944 316.7180 1.708839 317.2001 4.7568999E-02 317.6823 0.3864900 318.1644 0.9046940 318.6465 2.741875 319.1286 3.274170 319.6107 1.419212 320.0928 0.8863980 320.5750 2.959206 321.0571 5.426582 321.5392 6.402374 322.0213 5.788536 322.5034 4.992210 322.9855 5.435616 323.4677 7.334885 323.9498 9.090866 324.4319 11.01115 324.9140 12.52786 325.3961 12.99524 325.8782 12.74687 326.3604 12.76543 326.8425 13.74060 327.3246 15.60891 327.8067 17.69897 328.2888 20.13456 328.7709 22.61385 329.2531 24.98701 329.7352 27.36381 330.2173 29.99761 330.6994 33.02609 331.1815 36.21766 331.6636 38.96622 332.1458 40.44205 332.6279 42.33710 333.1100 45.06059 333.5921 48.14855 334.0742 51.00683 334.5563 53.49667 335.0385 56.28127 335.5206 60.34104 336.0027 66.20566 336.4848 72.26106 336.9669 79.04337 337.4490 85.54536 337.9312 91.40219 338.4133 96.45258 338.8954 100.3765 339.3775 102.8465 339.8596 103.8068 340.3417 103.9924 340.8239 103.0713 341.3060 101.8469 341.7881 100.1769 342.2702 98.42966 342.7523 97.25763 343.2344 97.07266 343.7166 97.76009 344.1987 98.77184 344.6808 99.96700 345.1629 101.7195 345.6450 104.2101 346.1271 107.2144 346.6093 110.5752 347.0914 114.1945 347.5735 117.9610 348.0556 121.5670 348.5377 124.7231 349.0198 128.3041 349.5020 131.6910 349.9841 135.8736 350.4662 141.8035 350.9483 149.3757 351.4304 157.6303 351.9125 165.7697 352.3947 174.0897 352.8768 180.1546 353.3589 184.4181 353.8410 186.0163 354.3231 184.9141 354.8052 180.8532 355.2874 173.0589 355.7695 160.6436 356.2516 144.4570 356.7337 128.9251 357.2158 113.0535 357.6979 99.44364 358.1800 88.58807 358.6621 80.00865 359.1443 73.56056 359.6264 69.13702 360.1085 65.95602 360.5906 62.50285 361.0727 58.32565 361.5548 55.09717 362.0370 53.96441 362.5191 53.03059 363.0012 51.02205 363.4833 47.88316 363.9654 44.55340 364.4475 41.89204 364.9297 39.91605 365.4118 38.42642 365.8939 38.45943 366.3760 37.80832 366.8581 35.10709 367.3402 31.06142 367.8224 27.22041 368.3045 24.54586 368.7866 22.78310 369.2687 21.05297 369.7508 19.27612 370.2329 17.67017 370.7151 16.41956 371.1972 15.20892 371.6793 13.75048 372.1614 12.00851 372.6435 10.28460 373.1256 8.839645 373.6078 7.621407 374.0899 6.655128 374.5720 5.851425 375.0541 5.414856 375.5362 5.613266 376.0183 6.410973 376.5005 7.247963 376.9826 7.680534 377.4647 7.835518 377.9468 8.270874 378.4289 9.159752 378.9110 10.05170 379.3932 10.60139 379.8753 10.93111 380.3574 11.24046 380.8395 11.45036 381.3216 11.80136 381.8037 12.78133 382.2859 14.41185 382.7680 15.69840 383.2501 16.05084 383.7322 15.88913 384.2143 15.96057 384.6964 16.36770 385.1786 16.69427 385.6607 16.54801 386.1428 16.17482 386.6249 16.13111 387.1070 16.68607 387.5891 17.37204 388.0713 17.66011 388.5534 17.62340 389.0355 17.42779 389.5176 16.87821 389.9997 16.30896 390.4818 16.03429 390.9640 16.06802 391.4461 16.32167 391.9282 16.74444 392.4103 17.37607 392.8924 18.28291 393.3745 19.36453 393.8567 20.72977 394.3388 22.64857 394.8209 24.90643 395.3030 27.04655 395.7851 28.93934 396.2672 30.50269 396.7494 31.54552 397.2315 31.67452 397.7136 32.27060 398.1957 34.14815 398.6778 35.99653 399.1599 36.76613 399.6420 36.36853 400.1241 35.27603 400.6063 33.85104 401.0884 32.07393 401.5705 29.82826 402.0526 26.27773 402.5347 23.25409 403.0168 21.50385 403.4990 20.61172 403.9811 19.93758 404.4632 19.18181 404.9453 18.38601 405.4274 17.67860 405.9095 17.42458 406.3917 16.62241 406.8738 14.74767 407.3559 12.77538 407.8380 11.59215 408.3201 11.24393 408.8022 10.82925 409.2844 9.188202 409.7665 6.159241 410.2486 4.642761 410.7307 6.257324 411.2128 7.703560 411.6949 7.823288 412.1771 7.169502 412.6592 6.778275 413.1413 7.232208 413.6234 7.969299 414.1055 7.618782 414.5876 5.655708 415.0698 4.205208 415.5519 4.295204 416.0340 4.726479 416.5161 4.608818 416.9982 3.868332 417.4803 3.237671 417.9625 3.510612 418.4446 4.519638 418.9267 5.083252 419.4088 4.921471 419.8909 4.663376 420.3730 4.662956 420.8552 4.870392 421.3373 5.211273 421.8194 5.679306 422.3015 6.335892 422.7836 7.273087 423.2657 8.405487 423.7479 9.190765 424.2300 9.357826 424.7121 9.150253 425.1942 8.900246 425.6763 8.567162 426.1584 8.477730 426.6406 9.116989 427.1227 9.922676 427.6048 9.845505 428.0869 8.666801 428.5690 7.441811 429.0511 7.245079 429.5333 8.067764 430.0154 8.268738 430.4975 7.337112 430.9796 6.256538 431.4617 5.503609 431.9438 5.044754 432.4260 4.651390 432.9081 4.172882 433.3902 3.880943 433.8723 4.483528 434.3544 7.168274 434.8365 8.762474 435.3187 8.479256 435.8008 7.521828 436.2829 6.739250 436.7650 6.298470 437.2471 6.083488 437.7292 6.031105 438.2114 6.152412 438.6935 5.967003 439.1756 5.099380 439.6577 4.338844 440.1398 3.945183 440.6219 3.740891 441.1040 3.536690 441.5862 3.253143 442.0683 2.804054 442.5504 1.889153 443.0325 0.1054080 443.5146 0.9043500 443.9967 0.1241910 444.4789 0.7339100 444.9610 0.6675030 445.4431 0.1737820 445.9252 0.9483570 446.4073 0.9574050 446.8894 0.4337460 447.3716 0.3257060 447.8537 0.8351440 448.3358 1.256943 448.8179 1.141037 449.3000 0.8366780 449.7821 0.7849270 450.2643 1.158524 450.7464 1.393402 451.2285 0.7676470 451.7106 0.5007710 452.1927 1.256683 452.6748 1.141060 453.1570 0.7300110 453.6391 0.7007750 454.1212 0.9322280 454.6033 0.7618870 455.0854 0.6122060 455.5675 1.971252 456.0497 2.013947 456.5318 0.9188690 457.0139 7.0343003E-02 457.4960 0.2684250 457.9781 2.4848999E-02 458.4602 0.3552700 458.9424 1.733162 459.4245 2.608467 459.9066 2.239098 460.3887 1.500351 460.8708 1.326599 461.3529 1.828033 461.8351 2.524277 462.3172 3.043137 462.7993 3.398415 463.2814 3.005920 463.7635 0.6215290 464.2456 1.034042 464.7278 0.8171310 465.2099 0.3776860 465.6920 1.298134 466.1741 1.461349 466.6562 1.278717 467.1383 1.461128 467.6205 2.171494 468.1026 2.742836 468.5847 3.342072 469.0668 3.622498 469.5489 3.123917 470.0310 2.140732 470.5132 1.441292 470.9953 1.531097 471.4774 2.185341 471.9595 2.938240 472.4416 3.914322 472.9237 4.527031 473.4059 4.430763 473.8880 3.933777 474.3701 3.148361 474.8522 2.069916 475.3343 1.235519 475.8164 1.063622 476.2986 1.392105 476.7807 1.963699 477.2628 2.849724 477.7449 3.427704 478.2270 3.152046 478.7091 2.140358 479.1913 1.014198 479.6734 0.6953660 480.1555 1.959091 480.6376 1.984299 481.1197 1.205002 481.6018 0.4804310 482.0839 7.9994000E-02 482.5660 7.8537002E-02 483.0482 6.3271001E-02 483.5303 0.2501910 484.0124 0.2459340 484.4945 0.4125440 484.9766 1.052414 485.4587 1.289116 485.9409 1.212044 486.4230 1.090218 486.9051 1.071106 487.3872 1.129372 487.8693 1.192406 488.3514 1.253075 488.8336 1.334435 489.3157 1.313576 489.7978 1.406570 490.2799 1.838486 490.7620 2.556274 491.2441 3.281967 491.7263 3.852058 492.2084 4.241066 492.6905 4.255402 493.1726 3.695671 493.6547 3.243996 494.1368 3.180519 494.6190 3.369667 495.1011 3.801720 495.5832 4.530495 496.0653 5.057678 496.5474 4.755379 497.0295 3.940193 497.5117 3.666016 497.9938 4.204956 498.4759 4.774826 498.9580 4.570984 499.4401 3.804474 499.9222 3.616081 500.4044 4.517609 500.8865 5.544365 501.3686 5.885826 501.8507 6.075745 502.3328 7.297737 502.8149 9.997673 503.2971 12.94341 503.7792 14.30468 504.2613 13.56938 504.7434 13.27129 505.2255 13.92173 505.7076 14.37440 506.1898 14.01025 506.6719 13.08855 507.1540 12.09317 507.6361 11.27338 508.1182 10.64243 508.6003 10.32445 509.0825 10.78642 509.5646 10.61034 510.0467 8.664001 510.5288 6.794426 511.0109 6.109558 511.4930 6.469177 511.9752 7.025841 512.4573 7.299393 512.9394 7.312592 513.4215 7.196838 513.9036 7.007828 514.3857 6.698921 514.8679 5.892258 515.3500 5.231056 515.8321 5.528198 516.3142 6.850143 516.7963 8.570625 517.2784 10.88123 517.7606 13.22849 518.2427 14.82752 518.7248 15.62440 519.2069 15.96928 519.6890 15.96134 520.1711 15.73368 520.6533 15.97999 521.1354 17.24557 521.6175 18.17635 522.0996 18.76224 522.5817 18.76692 523.0638 17.58580 523.5460 15.24590 524.0281 12.73539 524.5102 10.99776 524.9923 10.02225 525.4744 9.263542 525.9565 9.092773 526.4387 8.649048 526.9208 7.388329 527.4029 5.973717 527.8850 5.239853 528.3671 5.359528 528.8492 5.522652 529.3314 4.433388 529.8135 2.347488 530.2956 2.021172 530.7777 4.394562 531.2598 6.898033 531.7419 7.814362 532.2241 7.825623 532.7062 7.945183 533.1883 8.285156 533.6704 8.902458 534.1525 10.06591 534.6346 11.51746 535.1168 12.57815 535.5989 13.05682 536.0810 13.49985 536.5631 14.46845 537.0452 15.99268 537.5273 17.31693 538.0095 18.61983 538.4916 19.63424 538.9737 20.17349 539.4558 20.43304 539.9379 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