#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:00:19 +0300 (Thu, 24 May 2018) $ #$Revision: 859 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100033.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_2100033 loop_ _publ_author_name 'Merlino, S.' 'Sartori, F.' _publ_section_title ; The crystal structure of lardellite, NH4B5O7(OH)2*H2O Locality: synthetic ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2264 _journal_page_last 2270 _journal_paper_doi 10.1107/S0567740869005541 _journal_volume 25 _journal_year 1969 _chemical_compound_source R130392 _chemical_formula_sum 'B5 H4 N O10' _chemical_name_mineral Larderellite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 97.08 _cell_angle_gamma 90 _cell_length_a 9.47 _cell_length_b 7.63 _cell_length_c 11.65 _cell_volume 835.365 _exptl_crystal_density_diffrn 1.845 _cod_original_formula_sum 'N B5 O10 H4' _cod_database_code 9011101 _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 R130392.rod _rod_data_source.block 3500000 _rod_database.code 2100033 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 9011101 COD http://www.crystallography.net/cod/9011101.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 191.5704 0.0000000E+00 192.0525 1.195770 192.5346 1.837418 193.0167 1.544823 193.4988 0.5159150 193.9810 1.0452000E-02 194.4631 6.4025998E-02 194.9452 0.8704610 195.4273 1.526115 195.9094 2.373573 196.3915 2.602051 196.8737 1.838249 197.3558 0.4680330 197.8379 0.1309890 198.3200 0.1366200 198.8021 0.6478200 199.2842 0.9402540 199.7664 1.004349 200.2485 1.065186 200.7306 1.176651 201.2127 1.324631 201.6948 1.443100 202.1769 1.558876 202.6591 1.648758 203.1412 1.606857 203.6233 1.356049 204.1054 1.197289 204.5875 1.141365 205.0696 1.186935 205.5518 1.566322 206.0339 2.449341 206.5160 3.366531 206.9981 3.830833 207.4802 3.857574 207.9623 3.724358 208.4445 3.430420 208.9266 2.974792 209.4087 2.641327 209.8908 2.467369 210.3729 2.342659 210.8550 2.154007 211.3372 1.919487 211.8193 1.678246 212.3014 1.407967 212.7835 1.132690 213.2656 1.105904 213.7477 1.394234 214.2298 1.732170 214.7120 1.917480 215.1941 2.740997 215.6762 3.313431 216.1583 3.201347 216.6404 2.584129 217.1225 2.472549 217.6047 3.178810 218.0868 4.070663 218.5689 4.400856 219.0510 3.579643 219.5331 2.695412 220.0152 1.947273 220.4974 1.333054 220.9795 1.242462 221.4616 2.054962 221.9437 3.154449 222.4258 3.632195 222.9079 3.426437 223.3901 3.143547 223.8722 2.926643 224.3543 2.769768 224.8364 2.726608 225.3185 2.869392 225.8006 3.056496 226.2828 3.104759 226.7649 2.959953 227.2470 2.770897 227.7291 2.527771 228.2112 2.182022 228.6933 2.146576 229.1755 2.644073 229.6576 3.255432 230.1397 3.407288 230.6218 2.865593 231.1039 2.296494 231.5860 1.878952 232.0682 1.631897 232.5503 1.366859 233.0324 1.090950 233.5145 0.7970960 233.9966 0.4637680 234.4787 5.6526002E-02 234.9609 0.3274540 235.4430 0.7247160 235.9251 1.192802 236.4072 1.220352 236.8893 0.4730380 237.3714 0.4381030 237.8536 0.6849670 238.3357 0.2535630 238.8178 0.9368060 239.2999 0.9092410 239.7820 4.2885002E-02 240.2641 0.5427930 240.7463 0.7455750 241.2284 0.7511370 241.7105 0.7878270 242.1926 0.9133450 242.6747 0.9596560 243.1568 0.8792950 243.6390 0.6622470 244.1211 0.3801040 244.6032 8.7058999E-02 245.0853 0.5166700 245.5674 0.6214450 246.0495 0.1969150 246.5317 0.1783830 247.0138 0.3833690 247.4959 0.4108280 247.9780 0.3484730 248.4601 0.1447910 248.9422 9.4269000E-02 249.4244 0.1904750 249.9065 0.1091920 250.3886 0.1061780 250.8707 0.3033370 251.3528 0.7177810 251.8349 0.8503800 252.3171 0.5942690 252.7992 0.1661830 253.2813 0.2185590 253.7634 0.5308300 254.2455 0.8583450 254.7276 1.248405 255.2098 1.702530 255.6919 1.983032 256.1740 2.069496 256.6561 2.058281 257.1382 1.985298 257.6204 1.672737 258.1025 1.741501 258.5846 2.452721 259.0667 3.763252 259.5488 4.647942 260.0309 4.875092 260.5131 4.993553 260.9952 5.498108 261.4773 6.528564 261.9594 7.568153 262.4415 8.552177 262.9236 9.484528 263.4058 10.23176 263.8879 10.57708 264.3700 11.11444 264.8521 12.46203 265.3342 14.94621 265.8163 17.07610 266.2985 18.47711 266.7806 19.31694 267.2627 20.65767 267.7448 22.68976 268.2269 24.80569 268.7090 26.53337 269.1912 27.79131 269.6733 29.03740 270.1554 30.22359 270.6375 31.46372 271.1196 33.22688 271.6017 35.62166 272.0839 38.22729 272.5660 40.65968 273.0481 42.84959 273.5302 45.38586 274.0123 48.38739 274.4944 51.75345 274.9766 55.21218 275.4587 58.71328 275.9408 62.48882 276.4229 66.64042 276.9050 71.20661 277.3871 75.90348 277.8693 80.72739 278.3514 85.65190 278.8335 90.67175 279.3156 95.88152 279.7977 100.9619 280.2798 106.0925 280.7620 111.2396 281.2441 114.9269 281.7262 116.9895 282.2083 117.7383 282.6904 117.7746 283.1725 117.1298 283.6547 115.3340 284.1368 111.9592 284.6189 107.1138 285.1010 101.6468 285.5831 95.50787 286.0652 88.94434 286.5474 82.07197 287.0295 74.90809 287.5116 68.17753 287.9937 62.21940 288.4758 56.92986 288.9579 52.02604 289.4401 47.43345 289.9222 43.31918 290.4043 39.98814 290.8864 37.38313 291.3685 35.04288 291.8506 32.79752 292.3328 30.68036 292.8149 28.94409 293.2970 27.59752 293.7791 26.37971 294.2612 25.00903 294.7433 23.60858 295.2255 22.50038 295.7076 21.79563 296.1897 21.34517 296.6718 20.96719 297.1539 20.70686 297.6360 20.61066 298.1182 20.66888 298.6003 20.83615 299.0824 21.04544 299.5645 21.29649 300.0466 21.56389 300.5287 21.78684 301.0109 21.97613 301.4930 22.21974 301.9751 22.59084 302.4572 23.04495 302.9393 23.50361 303.4214 23.97066 303.9036 24.50762 304.3857 25.13467 304.8678 25.83144 305.3499 26.58895 305.8320 27.52457 306.3141 28.46532 306.7963 29.12621 307.2784 29.36148 307.7605 29.63984 308.2426 30.42136 308.7247 31.53078 309.2068 32.56313 309.6890 33.41393 310.1711 34.09700 310.6532 34.57606 311.1353 34.80167 311.6174 34.91988 312.0995 35.08730 312.5817 35.19930 313.0638 35.09078 313.5459 34.64952 314.0280 33.99605 314.5101 33.19655 314.9922 32.26172 315.4744 31.17496 315.9565 29.84612 316.4386 28.39487 316.9207 26.97624 317.4028 25.73936 317.8849 24.44037 318.3671 22.94115 318.8492 21.23931 319.3313 19.58482 319.8134 17.94580 320.2955 16.43808 320.7776 15.17223 321.2598 14.44681 321.7419 13.65385 322.2240 12.56344 322.7061 11.24728 323.1882 10.08770 323.6703 9.198685 324.1525 8.452339 324.6346 7.789055 325.1167 7.186897 325.5988 6.678108 326.0809 6.340851 326.5630 6.106850 327.0452 5.786362 327.5273 5.313347 328.0094 4.805855 328.4915 4.274712 328.9736 3.606087 329.4557 3.186195 329.9379 3.173622 330.4200 3.358925 330.9021 3.406288 331.3842 3.210594 331.8663 3.013107 332.3484 2.859642 332.8306 2.745728 333.3127 2.737000 333.7948 2.916412 334.2769 3.125710 334.7590 3.164032 335.2411 2.899269 335.7233 2.773766 336.2054 2.970856 336.6875 3.454239 337.1696 3.547890 337.6517 3.100296 338.1338 2.558769 338.6159 2.268837 339.0981 2.229424 339.5802 2.409492 340.0623 2.886131 340.5444 3.546577 341.0265 3.957649 341.5086 4.078110 341.9908 4.163727 342.4729 4.326088 342.9550 4.564812 343.4371 5.083908 343.9192 6.011726 344.4013 7.012825 344.8835 7.341240 345.3656 6.984459 345.8477 6.648384 346.3298 6.752083 346.8119 7.220329 347.2940 7.767044 347.7762 8.404503 348.2583 8.985939 348.7404 9.415199 349.2225 9.681587 349.7046 9.749908 350.1867 9.501259 350.6689 9.065830 351.1510 8.669861 351.6331 8.311825 352.1152 7.989773 352.5973 7.809666 353.0794 7.650055 353.5616 7.264046 354.0437 6.440681 354.5258 5.573372 355.0079 5.011250 355.4900 4.725060 355.9721 4.602676 356.4543 4.709900 356.9364 4.911201 357.4185 5.054932 357.9006 5.077122 358.3827 5.056377 358.8648 5.056404 359.3470 5.058796 359.8291 5.026154 360.3112 4.827393 360.7933 4.669586 361.2754 4.658707 361.7575 4.812073 362.2397 5.160767 362.7218 5.983147 363.2039 6.886089 363.6860 7.441967 364.1681 7.164204 364.6502 6.888199 365.1324 6.872246 365.6145 7.115986 366.0966 7.447029 366.5787 7.769707 367.0608 8.172157 367.5429 8.732903 368.0251 9.779297 368.5072 10.60833 368.9893 11.01305 369.4714 11.14198 369.9535 11.46402 370.4356 12.03928 370.9178 12.73501 371.3999 13.50907 371.8820 14.40490 372.3641 15.28790 372.8462 16.17169 373.3283 17.03053 373.8105 17.85737 374.2926 18.73898 374.7747 19.35193 375.2568 19.59040 375.7389 19.45279 376.2210 19.17603 376.7032 18.74853 377.1853 18.19409 377.6674 17.53723 378.1495 16.78336 378.6316 15.82655 379.1137 14.54969 379.5959 13.10806 380.0780 11.93876 380.5601 11.06171 381.0422 10.33300 381.5243 9.716610 382.0064 9.178566 382.4886 8.557365 382.9707 7.806297 383.4528 7.048092 383.9349 6.404312 384.4170 5.880821 384.8991 5.508369 385.3813 5.417473 385.8634 5.443661 386.3455 5.277210 386.8276 4.903465 387.3097 4.494164 387.7918 4.206951 388.2740 3.979435 388.7561 3.697624 389.2382 3.216129 389.7203 2.764709 390.2024 2.611778 390.6845 2.693878 391.1667 2.706543 391.6488 2.420586 392.1309 2.024673 392.6130 1.678085 393.0951 1.444176 393.5772 1.203789 394.0594 0.8692700 394.5415 0.5009120 395.0236 0.2103650 395.5057 7.0231996E-02 395.9878 0.1766550 396.4699 6.2950000E-02 396.9521 0.7508660 397.4342 1.181690 397.9163 1.082478 398.3984 0.7579420 398.8805 0.4860920 399.3626 0.3410680 399.8448 0.1850430 400.3269 1.5068000E-02 400.8090 0.2492140 401.2911 0.4404950 401.7732 0.6752550 402.2553 0.7699170 402.7375 0.5745770 403.2196 0.1634830 403.7017 0.5244220 404.1838 0.3230130 404.6659 0.1266250 405.1480 0.1394270 405.6302 0.4675670 406.1123 0.8271900 406.5944 0.5079920 407.0765 0.4464000 407.5586 1.028034 408.0407 1.201744 408.5229 1.158943 409.0050 1.054634 409.4871 0.8923530 409.9692 0.7124560 410.4513 0.5045550 410.9334 0.3056140 411.4156 0.2161250 411.8977 0.2270360 412.3798 0.2285420 412.8619 9.0640999E-02 413.3440 9.8412000E-02 413.8261 0.1269490 414.3083 6.5388002E-02 414.7904 0.2328380 415.2725 2.8526001E-02 415.7546 0.3749660 416.2367 0.6223370 416.7188 0.4027600 417.2010 7.0525996E-02 417.6831 8.3991997E-02 418.1652 6.4629003E-02 418.6473 6.1760001E-02 419.1294 0.2549170 419.6115 0.4722400 420.0937 0.5559080 420.5758 0.4219280 421.0579 0.2202300 421.5400 0.1158140 422.0221 0.4883690 422.5042 0.6634290 422.9864 0.2755580 423.4685 4.7981001E-02 423.9506 2.6520001E-02 424.4327 0.4987110 424.9148 0.8916090 425.3969 1.159260 425.8791 1.270737 426.3612 1.168163 426.8433 0.5827940 427.3254 0.2216990 427.8075 0.2763440 428.2896 0.6718640 428.7718 0.8771740 429.2539 0.8498340 429.7360 0.7151260 430.2181 0.5040170 430.7002 0.1823730 431.1823 2.2892000E-02 431.6645 7.0125997E-02 432.1466 0.2255520 432.6287 0.3064190 433.1108 0.3099520 433.5929 0.3980060 434.0750 0.7049480 434.5572 1.135384 435.0393 1.346642 435.5214 1.334915 436.0035 1.270237 436.4856 1.350368 436.9677 1.492516 437.4499 1.449863 437.9320 1.048546 438.4141 0.6865230 438.8962 0.9322240 439.3783 1.600315 439.8604 2.147526 440.3426 2.174652 440.8247 2.022835 441.3068 1.959049 441.7889 2.009106 442.2710 2.115688 442.7531 2.315418 443.2353 2.529961 443.7174 2.678055 444.1995 2.564163 444.6816 2.562416 445.1637 2.847889 445.6458 3.355492 446.1280 3.793087 446.6101 4.044048 447.0922 4.277729 447.5743 4.620193 448.0564 5.299381 448.5385 5.481163 449.0207 4.732193 449.5028 3.757843 449.9849 3.519405 450.4670 4.342682 450.9491 5.172245 451.4312 5.806210 451.9134 6.257702 452.3955 6.568977 452.8776 6.698513 453.3597 6.817562 453.8418 6.989189 454.3239 7.224922 454.8061 7.758617 455.2882 8.681675 455.7703 9.701820 456.2524 10.33113 456.7345 10.62580 457.2166 10.90675 457.6988 11.37548 458.1809 11.89246 458.6630 12.21923 459.1451 12.35556 459.6272 12.37671 460.1093 12.25793 460.5915 12.11663 461.0736 12.11754 461.5557 12.30776 462.0378 12.50162 462.5199 12.63519 463.0020 12.68462 463.4842 12.59731 463.9663 12.10084 464.4484 11.65714 464.9305 11.47053 465.4126 11.55691 465.8947 11.73293 466.3769 12.06440 466.8590 12.43190 467.3411 12.74741 467.8232 12.82972 468.3053 13.11163 468.7874 13.73636 469.2696 14.53474 469.7517 15.12158 470.2338 15.51931 470.7159 15.66003 471.1980 15.48669 471.6801 14.97952 472.1623 14.34908 472.6444 13.57495 473.1265 12.77753 473.6086 12.03832 474.0907 11.34911 474.5728 10.74485 475.0550 10.21147 475.5371 9.784107 476.0192 9.575294 476.5013 9.562416 476.9834 9.614101 477.4655 9.618000 477.9477 9.674809 478.4298 9.996925 478.9119 10.60297 479.3940 11.26112 479.8761 11.70437 480.3582 12.08944 480.8404 12.62526 481.3225 13.40932 481.8046 14.28731 482.2867 15.26952 482.7688 16.29079 483.2509 17.21383 483.7331 17.69865 484.2152 18.33085 484.6973 19.40327 485.1794 21.01710 485.6615 22.67101 486.1436 24.37518 486.6258 26.08514 487.1079 27.75499 487.5900 29.22565 488.0721 30.92400 488.5542 32.92046 489.0363 35.12333 489.5185 37.27401 490.0006 39.26600 490.4827 41.50027 490.9648 44.12189 491.4469 47.13365 491.9290 50.43932 492.4112 54.04613 492.8933 57.83691 493.3754 61.82438 493.8575 65.93709 494.3396 69.80041 494.8217 73.32159 495.3039 76.52406 495.7860 79.66235 496.2681 82.53132 496.7502 84.41871 497.2323 85.20149 497.7144 84.68304 498.1966 82.54256 498.6787 78.74760 499.1608 74.05157 499.6429 68.26907 500.1250 62.05104 500.6071 55.78962 501.0893 49.22978 501.5714 43.21738 502.0535 37.85686 502.5356 33.14410 503.0177 29.03331 503.4998 25.60542 503.9820 22.61796 504.4641 20.08057 504.9462 17.99813 505.4283 16.14455 505.9104 14.57326 506.3925 13.17151 506.8747 11.87080 507.3568 10.68359 507.8389 9.504486 508.3210 8.273441 508.8031 7.172867 509.2852 6.648525 509.7674 6.663898 510.2495 6.617672 510.7316 6.213535 511.2137 5.602333 511.6958 5.055515 512.1780 4.579865 512.6601 4.216381 513.1422 4.029232 513.6243 3.959175 514.1064 3.995441 514.5886 4.225147 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