#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 12:50:57 +0300 (Thu, 26 Apr 2018) $ #$Revision: 448 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310000.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_2310000 loop_ _publ_author_name 'Clark, J. R.' _publ_section_title ; Studies of borate minerals IV. The structure of inyoite, CaB3O3(OH)5*4H2O ; _journal_name_full 'Acta Crystallographica' _journal_page_first 162 _journal_page_last 170 _journal_paper_doi 10.1107/S0365110X59000457 _journal_volume 12 _journal_year 1959 _chemical_compound_source R050157 _chemical_formula_sum 'B3 Ca H13 O12' _chemical_name_mineral Inyoite _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 _cell_angle_gamma 90 _cell_length_a 10.63 _cell_length_b 12.06 _cell_length_c 8.405 _cell_volume 984.348 _exptl_crystal_density_diffrn 1.873 _cod_original_formula_sum 'Ca B3 (O12 H13)' _cod_database_code 9007447 _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 R050157.rod _rod_data_source.block 3500000 _rod_database.code 2310000 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 9007447 COD http://www.crystallography.net/cod/9007447.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 138.3036 0.0000000E+00 138.7858 0.1743770 139.2679 2.295654 139.7500 6.894226 140.2321 12.04352 140.7142 19.14124 141.1963 24.96570 141.6785 28.21106 142.1606 28.64832 142.6427 26.69952 143.1248 22.49561 143.6069 14.02673 144.0890 7.766907 144.5712 3.513306 145.0533 1.095886 145.5354 0.4703980 146.0175 1.604370 146.4996 4.328186 146.9817 8.437866 147.4639 14.91968 147.9460 21.29022 148.4281 27.13348 148.9102 32.92114 149.3923 39.46039 149.8744 47.20538 150.3566 55.38300 150.8387 62.11407 151.3208 67.07648 151.8029 71.96295 152.2850 77.13562 152.7671 82.66339 153.2493 88.72125 153.7314 95.45819 154.2135 102.7961 154.6956 110.4434 155.1777 118.4024 155.6598 126.5760 156.1420 135.5847 156.6241 145.5414 157.1062 153.5241 157.5883 157.3264 158.0704 158.7745 158.5525 159.4374 159.0347 159.9046 159.5168 159.0864 159.9989 155.0518 160.4810 147.0126 160.9631 137.5699 161.4452 126.6039 161.9274 115.1899 162.4095 104.0141 162.8916 93.32330 163.3737 83.44360 163.8558 75.56635 164.3379 70.39545 164.8201 66.60254 165.3022 63.59583 165.7843 61.77594 166.2664 61.93744 166.7485 64.67407 167.2306 69.61200 167.7128 73.61157 168.1949 76.26593 168.6770 78.44537 169.1591 80.14648 169.6412 81.51093 170.1233 82.86749 170.6055 84.54059 171.0876 86.47589 171.5697 86.95941 172.0518 85.29749 172.5339 83.17133 173.0160 80.93207 173.4982 78.77356 173.9803 77.30634 174.4624 77.24805 174.9445 78.53394 175.4266 79.05396 175.9087 77.70117 176.3909 76.32452 176.8730 76.87286 177.3551 79.53125 177.8372 82.18085 178.3193 82.47363 178.8014 80.99817 179.2836 81.09894 179.7657 84.47638 180.2478 89.57544 180.7299 94.24341 181.2120 98.95343 181.6941 104.0702 182.1763 108.7596 182.6584 113.2833 183.1405 118.7972 183.6226 127.0066 184.1047 137.1052 184.5868 145.4149 185.0690 151.0991 185.5511 155.7486 186.0332 160.3705 186.5153 164.9251 186.9974 168.6255 187.4795 171.1616 187.9617 172.8256 188.4438 173.8037 188.9259 174.4056 189.4080 174.3699 189.8901 172.9915 190.3722 170.6565 190.8544 168.4261 191.3365 167.1138 191.8186 166.7715 192.3007 166.1484 192.7828 166.6095 193.2649 165.6001 193.7471 161.3603 194.2292 154.6351 194.7113 147.5374 195.1934 142.1147 195.6755 138.7366 196.1576 134.7310 196.6398 129.0710 197.1219 123.7294 197.6040 119.5820 198.0861 116.6761 198.5682 114.6147 199.0503 113.0693 199.5325 112.1016 200.0146 111.5331 200.4967 111.3474 200.9788 111.5099 201.4609 112.1838 201.9430 113.3222 202.4252 114.4366 202.9073 115.0485 203.3894 115.0850 203.8715 115.0471 204.3536 115.4081 204.8357 115.4465 205.3179 114.6064 205.8000 112.8242 206.2821 109.9937 206.7642 105.6391 207.2463 99.94421 207.7284 93.98059 208.2106 87.77063 208.6927 81.47418 209.1748 75.34705 209.6569 69.42288 210.1390 63.52344 210.6211 57.27527 211.1033 50.87830 211.5854 44.92123 212.0675 39.83163 212.5496 35.28754 213.0317 30.34763 213.5138 24.48557 213.9960 19.36731 214.4781 16.33926 214.9602 14.73694 215.4423 13.27847 215.9244 11.36282 216.4065 9.071838 216.8886 6.610596 217.3708 3.197357 217.8529 0.9068910 218.3350 1.349945 218.8171 3.381836 219.2992 4.829407 219.7813 4.139435 220.2635 1.669037 220.7456 0.1767880 221.2277 1.397705 221.7098 1.847107 222.1919 0.8599550 222.6740 0.8296810 223.1562 1.999237 223.6383 1.763214 224.1204 0.2279660 224.6025 1.321503 225.0846 3.324188 225.5667 4.827240 226.0489 5.553009 226.5310 5.628998 227.0131 5.234406 227.4952 4.421539 227.9773 3.244720 228.4594 2.585144 228.9416 2.972137 229.4237 3.353210 229.9058 3.549072 230.3879 3.564880 230.8700 3.446716 231.3521 3.224030 231.8343 2.900452 232.3164 2.505341 232.7985 1.762543 233.2806 1.250214 233.7627 1.400391 234.2448 1.899048 234.7270 2.050720 235.2091 1.348419 235.6912 5.9631001E-02 236.1733 0.7235110 236.6554 9.3506001E-02 237.1375 0.7037660 237.6197 0.3447570 238.1018 0.6336670 238.5839 1.386200 239.0660 1.381409 239.5481 0.7844240 240.0302 0.5423890 240.5124 0.6572270 240.9945 1.042999 241.4766 1.896606 241.9587 3.028595 242.4408 3.880615 242.9229 4.040436 243.4051 3.834412 243.8872 4.296204 244.3693 5.822968 244.8514 7.329163 245.3335 8.477753 245.8156 9.266388 246.2978 9.577850 246.7799 9.136108 247.2620 8.409454 247.7441 8.404968 248.2262 9.219543 248.7083 10.42447 249.1905 12.01990 249.6726 13.88358 250.1547 15.61658 250.6368 17.15573 251.1189 18.38690 251.6010 19.17569 252.0832 19.48679 252.5653 19.61627 253.0474 19.61368 253.5295 19.53348 254.0116 19.59296 254.4937 19.78397 254.9759 20.25308 255.4580 21.32428 255.9401 23.03809 256.4222 24.37012 256.9043 24.43298 257.3864 23.46970 257.8686 22.70654 258.3507 22.29895 258.8328 22.28293 259.3149 22.64600 259.7970 23.36685 260.2791 24.27582 260.7613 25.46140 261.2434 26.81793 261.7255 27.72946 262.2076 27.90314 262.6897 27.87900 263.1718 28.16382 263.6540 28.62018 264.1361 28.76382 264.6182 27.95398 265.1003 26.42853 265.5824 25.67563 266.0645 26.20932 266.5467 26.87329 267.0288 27.19153 267.5109 27.18610 267.9930 26.89359 268.4751 26.19067 268.9572 25.21835 269.4394 24.66089 269.9215 24.90369 270.4036 24.99051 270.8857 24.39203 271.3678 23.44690 271.8499 22.68405 272.3321 22.41040 272.8142 22.49338 273.2963 22.49344 273.7784 22.26981 274.2605 22.20071 274.7426 22.38083 275.2248 22.72055 275.7069 23.24869 276.1890 24.18469 276.6711 25.11423 277.1532 24.63419 277.6353 21.43286 278.1175 19.15408 278.5996 18.87265 279.0817 19.44678 279.5638 19.92697 280.0459 20.03806 280.5280 19.91125 281.0102 19.59451 281.4923 18.70462 281.9744 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3.410461 308.9729 4.176178 309.4550 5.039063 309.9372 5.942413 310.4193 7.523804 310.9014 8.655273 311.3835 7.963806 311.8656 5.812561 312.3477 4.223083 312.8299 5.494873 313.3120 10.39319 313.7941 13.07092 314.2762 11.36414 314.7583 9.891602 315.2404 10.71704 315.7226 13.36975 316.2047 16.31128 316.6868 18.42523 317.1689 19.75293 317.6510 20.96436 318.1331 21.85474 318.6153 22.85956 319.0974 24.13019 319.5795 25.55731 320.0616 26.94806 320.5437 28.19507 321.0258 29.38202 321.5080 30.80652 321.9901 32.42151 322.4722 34.36719 322.9543 37.37903 323.4364 40.37000 323.9185 41.99695 324.4007 41.87555 324.8828 41.12708 325.3649 41.78137 325.8470 45.16034 326.3291 47.44000 326.8112 48.02203 327.2934 48.13416 327.7755 48.64429 328.2576 49.64203 328.7397 50.61597 329.2218 50.91620 329.7039 50.23468 330.1861 50.42487 330.6682 52.17047 331.1503 54.01202 331.6324 55.40314 332.1145 56.36462 332.5966 57.09113 333.0788 57.69293 333.5609 58.19128 334.0430 58.96887 334.5251 60.32971 335.0072 61.66132 335.4893 62.55359 335.9715 63.41003 336.4536 64.88458 336.9357 67.31360 337.4178 70.37238 337.8999 72.97589 338.3820 74.37714 338.8642 76.47388 339.3463 79.81396 339.8284 83.63617 340.3105 87.25494 340.7926 90.49573 341.2747 93.60968 341.7568 96.95770 342.2390 100.4965 342.7211 104.3819 343.2032 108.9436 343.6853 113.5092 344.1674 117.6964 344.6495 121.5104 345.1317 125.1671 345.6138 128.7728 346.0959 132.2874 346.5780 136.4447 347.0601 142.5534 347.5422 148.0415 348.0244 151.7288 348.5065 154.3383 348.9886 157.3908 349.4707 161.9683 349.9528 167.3685 350.4349 170.5782 350.9171 170.2896 351.3992 169.7265 351.8813 170.0293 352.3634 170.1716 352.8455 169.0602 353.3276 166.3193 353.8098 162.5134 354.2919 158.5589 354.7740 154.5201 355.2561 150.1138 355.7382 145.2620 356.2203 140.0707 356.7025 134.3281 357.1846 128.1713 357.6667 122.2674 358.1488 117.5048 358.6309 113.9529 359.1130 109.6204 359.5952 103.7151 360.0773 97.88928 360.5594 92.71722 361.0415 88.13794 361.5236 83.97131 362.0057 80.03815 362.4879 76.51959 362.9700 74.06354 363.4521 73.27136 363.9342 72.22784 364.4163 69.76617 364.8984 66.94635 365.3806 64.84613 365.8627 63.79559 366.3448 63.40344 366.8269 63.08057 367.3090 62.74933 367.7911 63.24890 368.2733 65.90887 368.7554 68.53125 369.2375 69.21899 369.7196 68.11804 370.2017 67.13318 370.6838 67.97339 371.1660 70.15466 371.6481 71.42511 372.1302 71.48541 372.6123 70.84528 373.0944 69.48615 373.5765 67.79846 374.0587 66.52618 374.5408 65.85181 375.0229 65.69684 375.5050 66.25098 375.9871 67.66272 376.4692 68.62830 376.9514 68.06146 377.4335 66.79590 377.9156 66.01953 378.3977 65.80927 378.8798 66.14746 379.3619 67.54578 379.8441 69.65039 380.3262 70.92798 380.8083 70.67377 381.2904 69.91327 381.7725 69.92493 382.2546 70.68127 382.7368 71.58228 383.2189 72.37762 383.7010 73.28210 384.1831 74.77692 384.6652 76.96545 385.1473 78.81665 385.6295 79.52362 386.1116 79.11475 386.5937 78.38007 387.0758 77.07983 387.5579 75.70013 388.0400 74.68433 388.5222 73.87164 389.0043 72.78809 389.4864 71.33920 389.9685 69.28586 390.4506 65.78705 390.9327 60.11578 391.4149 54.88635 391.8970 50.80576 392.3791 47.36777 392.8612 43.99512 393.3433 40.56418 393.8254 37.22729 394.3076 34.18747 394.7897 31.49512 395.2718 28.87738 395.7539 25.76657 396.2360 23.21564 396.7181 22.12405 397.2003 22.14731 397.6824 22.25345 398.1645 21.77728 398.6466 20.87485 399.1287 20.32092 399.6108 20.60379 400.0930 20.65598 400.5751 20.04254 401.0572 19.29840 401.5393 18.97705 402.0214 19.25259 402.5035 19.94736 402.9857 20.83298 403.4678 21.99792 403.9499 23.10437 404.4320 24.15790 404.9141 25.16504 405.3962 25.93616 405.8784 26.63980 406.3605 27.77039 406.8426 29.81677 407.3247 32.56549 407.8068 34.35083 408.2889 34.36142 408.7711 34.52673 409.2532 35.35229 409.7353 36.49991 410.2174 37.58972 410.6995 38.48639 411.1816 39.36154 411.6638 40.61954 412.1459 42.44229 412.6280 43.62286 413.1101 43.56281 413.5922 43.14648 414.0743 43.04007 414.5565 43.08575 415.0386 42.50180 415.5207 40.25766 416.0028 36.94611 416.4849 34.81833 416.9670 34.26855 417.4492 33.92960 417.9313 33.78659 418.4134 33.21509 418.8955 31.02911 419.3776 26.27521 419.8597 21.42203 420.3419 19.36853 420.8240 19.74658 421.3061 18.95435 421.7882 15.43033 422.2703 11.10760 422.7524 8.328888 423.2346 7.003784 423.7167 5.977844 424.1988 4.883759 424.6809 3.826202 425.1630 3.048248 425.6451 2.579620 426.1273 1.908752 426.6094 0.5002750 427.0915 1.431610 427.5736 2.699127 428.0557 3.011810 428.5378 3.001251 429.0200 2.592987 429.5021 2.089172 429.9842 2.298248 430.4663 3.586761 430.9484 5.105042 431.4305 5.362640 431.9127 3.422272 432.3948 2.523346 432.8769 3.598938 433.3590 5.028259 433.8411 5.783356 434.3232 5.788239 434.8054 5.318146 435.2875 4.495575 435.7696 3.407928 436.2517 2.974548 436.7338 4.469910 437.2159 5.128662 437.6981 3.904510 438.1802 1.925903 438.6623 0.5001220 439.1444 4.1839998E-02 439.6265 6.1797999E-02 440.1086 0.8096310 440.5908 2.549408 441.0729 3.787506 441.5550 3.961212 442.0371 4.156158 442.5192 4.715973 443.0013 5.682648 443.4835 7.082672 443.9656 9.054504 444.4477 11.35651 444.9298 13.08527 445.4119 13.93442 445.8940 15.01883 446.3762 16.93292 446.8583 19.11636 447.3404 21.05438 447.8225 22.64206 448.3046 24.24747 448.7867 26.31479 449.2689 28.71317 449.7510 30.62225 450.2331 31.56650 450.7152 32.74551 451.1973 35.51978 451.6794 39.30746 452.1616 42.63403 452.6437 44.34924 453.1258 46.03870 453.6079 49.45892 454.0900 54.36234 454.5721 58.99667 455.0543 62.36475 455.5364 65.38763 456.0185 70.06573 456.5006 76.56567 456.9827 83.40854 457.4648 90.54596 457.9470 97.69632 458.4291 104.4734 458.9112 110.8789 459.3933 117.4087 459.8754 124.4221 460.3575 131.9463 460.8397 140.4138 461.3218 150.9183 461.8039 160.9432 462.2860 170.0786 462.7681 178.2788 463.2502 185.6402 463.7324 192.1654 464.2145 197.3962 464.6966 200.6312 465.1787 201.8021 465.6608 201.0238 466.1429 198.1115 466.6251 193.5782 467.1072 187.1318 467.5893 179.2160 468.0714 170.5779 468.5535 161.4934 469.0356 152.2885 469.5178 143.9171 469.9999 136.5524 470.4820 129.4804 470.9641 122.0034 471.4462 115.0384 471.9283 109.5413 472.4105 105.5650 472.8926 101.9951 473.3747 98.04865 473.8568 93.81979 474.3389 89.61847 474.8210 85.31537 475.3032 81.49164 475.7853 78.68939 476.2674 76.62924 476.7495 74.87970 477.2316 73.50839 477.7137 72.25027 478.1959 70.97232 478.6780 69.67276 479.1601 68.30859 479.6422 66.87485 480.1243 65.38245 480.6064 63.81195 481.0886 62.11377 481.5707 60.66827 482.0528 59.30942 482.5349 58.37244 483.0170 58.40652 483.4991 59.09384 483.9813 59.50500 484.4634 59.09338 484.9455 58.02805 485.4276 57.10349 485.9097 56.66928 486.3918 56.01474 486.8740 54.60104 487.3561 53.40726 487.8382 53.50580 488.3203 54.75400 488.8024 55.68976 489.2845 55.04660 489.7667 53.16330 490.2488 52.03244 490.7309 51.54666 491.2130 51.89148 491.6951 53.95554 492.1772 56.41293 492.6594 57.75568 493.1415 57.61066 493.6236 56.98477 494.1057 56.63095 494.5878 56.40674 495.0699 56.39032 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