#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:23:14 +0300 (Thu, 24 May 2018) $ #$Revision: 699 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100026.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_2100026 loop_ _publ_author_name 'Akao, M.' 'Iwai, S.' _publ_section_title ; The hydrogen bonding of artinite Note: anisotropic displacement parameters obtained from ICSD ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 3951 _journal_page_last 3953 _journal_paper_doi 10.1107/S0567740877012576 _journal_volume 33 _journal_year 1977 _chemical_compound_source R060166 _chemical_formula_sum 'C0.5 H4 Mg O4' _chemical_name_mineral Artinite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 99.10 _cell_angle_gamma 90 _cell_length_a 16.560 _cell_length_b 3.153 _cell_length_c 6.231 _cell_volume 321.249 _exptl_crystal_density_diffrn 2.033 _cod_original_formula_sum 'Mg C.5 O4 H4' _cod_database_code 9007623 _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 R060166.rod _rod_data_source.block 3500000 _rod_database.code 2100026 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 9007623 COD http://www.crystallography.net/cod/9007623.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 149.5641 0.0000000E+00 150.0462 9.792725 150.5283 13.89746 151.0105 24.07446 151.4926 9.506470 151.9747 1.416870 152.4568 0.8714600 152.9389 14.54187 153.4210 40.11963 153.9032 69.66626 154.3853 107.4964 154.8674 144.4821 155.3495 178.3080 155.8316 210.4871 156.3138 236.3387 156.7959 255.2781 157.2780 267.7885 157.7601 274.4165 158.2422 271.7123 158.7243 265.6326 159.2065 258.7739 159.6886 251.5037 160.1707 243.7012 160.6528 234.2605 161.1349 224.0098 161.6170 215.4594 162.0992 208.5718 162.5813 203.7654 163.0634 201.3118 163.5455 201.3396 164.0276 205.3055 164.5097 212.9710 164.9919 224.0349 165.4740 237.9829 165.9561 253.6794 166.4382 271.7916 166.9203 292.9508 167.4025 317.2756 167.8846 344.3602 168.3667 375.4948 168.8488 410.4114 169.3309 445.9717 169.8130 483.9762 170.2952 521.5071 170.7773 554.2997 171.2594 582.0075 171.7415 600.1501 172.2236 607.4305 172.7057 604.3325 173.1879 590.0079 173.6700 560.4849 174.1521 519.4919 174.6342 473.3138 175.1163 419.6006 175.5984 364.1042 176.0806 312.4178 176.5627 264.2881 177.0448 221.3145 177.5269 185.4224 178.0090 156.0768 178.4911 130.7677 178.9733 109.2621 179.4554 91.48428 179.9375 76.99515 180.4196 66.03333 180.9017 57.69962 181.3839 51.92795 181.8660 48.39047 182.3481 45.50906 182.8302 42.59018 183.3123 39.79547 183.7944 37.59244 184.2766 35.95245 184.7587 34.66840 185.2408 33.81708 185.7229 33.31415 186.2050 32.19650 186.6871 29.78375 187.1693 26.43066 187.6514 23.14734 188.1335 19.89313 188.6156 16.68280 189.0977 13.47443 189.5798 10.27533 190.0620 6.973572 190.5441 3.078217 191.0262 1.206940 191.5083 4.456329 191.9904 6.655823 192.4725 7.896423 192.9547 7.975189 193.4368 6.870178 193.9189 5.962677 194.4010 6.224396 194.8831 7.561554 195.3652 8.506958 195.8474 8.928192 196.3295 8.973145 196.8116 8.969147 197.2937 8.937714 197.7758 8.622498 198.2579 7.929169 198.7401 6.866577 199.2222 5.169250 199.7043 2.678253 200.1864 0.2626340 200.6685 2.841583 201.1507 4.955231 201.6328 7.153503 202.1149 9.803741 202.5970 12.94769 203.0791 16.14090 203.5612 19.38977 204.0434 22.62552 204.5255 25.57211 205.0076 28.15686 205.4897 30.72583 205.9718 33.50964 206.4539 36.55127 206.9361 39.62894 207.4182 46.29813 207.9003 52.78464 208.3824 58.44003 208.8645 63.26212 209.3466 67.29797 209.8288 70.34991 210.3109 72.56064 210.7930 74.71542 211.2751 76.94577 211.7572 78.98279 212.2393 79.95111 212.7215 79.56412 213.2036 78.79218 213.6857 78.09366 214.1678 77.23592 214.6499 77.20352 215.1321 78.12148 215.6142 79.89212 216.0963 82.14807 216.5784 84.88992 217.0605 88.10005 217.5426 91.75443 218.0248 95.79056 218.5069 100.4507 218.9890 105.9469 219.4711 112.0944 219.9532 118.1174 220.4353 124.1927 220.9175 129.9178 221.3996 134.8586 221.8817 138.2327 222.3638 142.9151 222.8459 149.8328 223.3280 158.3635 223.8102 164.8262 224.2923 168.2587 224.7744 171.2226 225.2565 175.3370 225.7386 181.0661 226.2208 186.7737 226.7029 192.1361 227.1850 197.3373 227.6671 203.1886 228.1492 209.8672 228.6313 216.9277 229.1135 224.0676 229.5956 231.2273 230.0777 238.7042 230.5598 246.4496 231.0419 254.5444 231.5240 263.5193 232.0062 273.5427 232.4883 284.2309 232.9704 295.3608 233.4525 306.8197 233.9346 318.9692 234.4167 331.9525 234.8989 345.6200 235.3810 359.2655 235.8631 373.4998 236.3452 386.9907 236.8273 399.3264 237.3095 411.2349 237.7916 420.4322 238.2737 426.8401 238.7558 430.4724 239.2379 431.4938 239.7200 429.8839 240.2022 425.7394 240.6843 418.9339 241.1664 408.7348 241.6485 397.4082 242.1306 384.6743 242.6127 370.8579 243.0949 357.5156 243.5770 344.1930 244.0591 331.9550 244.5412 321.5735 245.0233 313.7381 245.5054 306.0363 245.9876 298.3423 246.4697 290.7662 246.9518 283.3806 247.4339 276.0543 247.9160 269.0537 248.3981 262.5711 248.8803 256.6688 249.3624 250.7526 249.8445 245.0890 250.3266 239.4625 250.8087 233.1461 251.2909 226.0008 251.7730 218.6200 252.2551 211.2088 252.7372 203.5151 253.2193 196.0509 253.7014 188.7039 254.1836 181.7501 254.6657 175.9671 255.1478 171.9565 255.6299 168.0643 256.1120 163.5403 256.5941 158.1001 257.0763 153.1931 257.5584 149.0494 258.0405 145.3699 258.5226 141.4385 259.0047 137.0056 259.4868 132.6328 259.9690 128.4620 260.4511 124.3738 260.9332 121.0429 261.4153 118.4955 261.8974 116.6227 262.3795 115.4026 262.8617 115.1717 263.3438 114.7022 263.8259 113.4201 264.3080 111.1279 264.7901 109.4935 265.2722 108.6418 265.7544 108.3124 266.2365 108.2135 266.7186 108.4733 267.2007 108.5202 267.6829 108.0332 268.1650 106.9442 268.6471 106.4733 269.1292 106.7702 269.6113 107.4397 270.0934 108.1186 270.5756 108.9473 271.0577 109.2109 271.5398 108.4468 272.0219 106.7027 272.5040 105.9407 272.9861 106.3888 273.4683 107.3443 273.9504 108.2696 274.4325 109.2670 274.9146 109.6204 275.3967 109.1097 275.8788 107.7936 276.3610 106.0730 276.8431 103.8910 277.3252 101.5424 277.8073 99.35992 278.2894 97.38397 278.7715 95.16769 279.2537 92.66098 279.7358 89.81754 280.2179 86.28185 280.7000 81.92361 281.1821 77.53091 281.6642 73.77927 282.1464 70.66290 282.6285 67.25040 283.1106 63.26863 283.5927 58.99619 284.0748 55.19502 284.5569 51.88144 285.0391 48.80493 285.5212 45.78244 286.0033 42.81435 286.4854 39.89935 286.9675 37.01381 287.4496 34.24202 287.9318 31.71007 288.4139 29.39302 288.8960 27.44281 289.3781 26.16396 289.8602 25.38960 290.3424 24.16556 290.8245 22.27567 291.3066 20.19998 291.7887 18.79959 292.2708 18.00316 292.7530 17.16959 293.2351 15.92186 293.7172 14.36600 294.1993 12.70369 294.6814 10.82997 295.1635 9.341309 295.6457 9.374527 296.1278 10.58974 296.6099 11.56276 297.0920 11.59224 297.5741 10.93291 298.0562 9.877151 298.5384 8.380508 299.0205 6.993484 299.5026 6.491165 299.9847 6.620392 300.4668 6.597748 300.9489 5.867096 301.4311 4.924332 301.9132 4.527939 302.3953 4.660065 302.8774 4.868423 303.3595 4.736893 303.8416 4.442245 304.3238 4.298141 304.8059 4.428680 305.2880 4.727600 305.7701 5.047928 306.2522 5.417969 306.7343 5.973953 307.2165 6.911118 307.6986 8.060059 308.1807 9.233871 308.6628 10.49295 309.1449 11.61678 309.6270 12.40591 310.1092 12.92793 310.5913 13.37167 311.0734 13.51527 311.5555 13.80081 312.0376 14.67564 312.5197 16.39700 313.0019 18.22827 313.4840 19.80812 313.9661 21.22087 314.4482 22.65567 314.9304 24.02533 315.4125 25.56541 315.8946 27.51382 316.3767 30.02487 316.8588 32.34236 317.3409 34.03310 317.8231 35.40277 318.3052 36.84709 318.7873 38.86098 319.2694 40.66986 319.7515 41.74585 320.2336 41.98865 320.7158 42.65565 321.1979 44.72223 321.6800 47.07605 322.1621 48.70483 322.6442 48.79091 323.1263 48.76541 323.6085 49.21750 324.0906 50.07013 324.5727 50.05984 325.0548 48.22821 325.5369 45.97977 326.0190 44.16618 326.5012 43.77838 326.9833 42.74731 327.4654 40.65425 327.9475 37.73242 328.4296 34.94293 328.9117 32.39041 329.3939 29.88200 329.8760 27.35268 330.3581 25.02814 330.8402 22.21278 331.3223 18.39479 331.8044 14.20485 332.2866 10.90631 332.7687 8.688904 333.2508 7.135025 333.7329 6.284561 334.2150 6.399261 334.6971 5.864929 335.1793 4.310333 335.6614 2.459396 336.1435 1.309723 336.6256 1.111176 337.1077 0.9221950 337.5899 0.3909000 338.0720 0.4347380 338.5541 0.3643950 339.0362 0.9743040 339.5183 2.396820 340.0005 2.705353 340.4826 1.735809 340.9647 0.8468930 341.4468 0.2440490 341.9289 0.1070560 342.4110 0.2320560 342.8932 8.8546999E-02 343.3753 6.4208999E-02 343.8574 0.5832060 344.3395 1.598465 344.8216 2.176071 345.3037 2.083191 345.7859 1.810791 346.2680 2.353577 346.7501 3.661331 347.2322 4.832291 347.7143 5.304184 348.1964 5.264404 348.6786 5.315262 349.1607 5.489319 349.6428 5.690414 350.1249 5.800522 350.6070 5.844391 351.0891 5.905029 351.5713 6.107559 352.0534 6.301666 352.5355 6.226547 353.0176 5.889130 353.4997 5.481720 353.9818 5.135269 354.4640 4.821228 354.9461 4.535873 355.4282 4.544235 355.9103 4.243042 356.3924 2.810776 356.8745 0.5025480 357.3567 1.625687 357.8388 2.742538 358.3209 3.570175 358.8030 4.750427 359.2851 6.453186 359.7672 8.348770 360.2494 10.29625 360.7315 12.32208 361.2136 14.43730 361.6957 16.32843 362.1779 18.58940 362.6600 21.72452 363.1421 25.91290 363.6242 29.81552 364.1063 32.94640 364.5884 35.64029 365.0706 38.21243 365.5527 40.35938 366.0348 42.76260 366.5169 45.57217 366.9990 48.78143 367.4811 52.25284 367.9633 56.40286 368.4454 60.52631 368.9275 64.20102 369.4096 67.43527 369.8917 70.18922 370.3738 72.28076 370.8560 73.90849 371.3381 75.57031 371.8202 77.27214 372.3023 79.01938 372.7844 80.81319 373.2665 82.66455 373.7487 84.49429 374.2308 86.32123 374.7129 88.11035 375.1950 89.96606 375.6771 92.13953 376.1592 93.56543 376.6414 93.78217 377.1235 92.92728 377.6056 92.54575 378.0877 92.87039 378.5698 92.90417 379.0519 91.67670 379.5341 89.19537 380.0162 86.47928 380.4983 83.82817 380.9804 80.89584 381.4625 76.83820 381.9446 71.62642 382.4268 66.30914 382.9089 61.47417 383.3910 57.02603 383.8731 52.34949 384.3553 47.31470 384.8374 42.58551 385.3195 39.10941 385.8016 36.61728 386.2837 34.25284 386.7658 31.42624 387.2480 28.66055 387.7301 26.76683 388.2122 25.71918 388.6943 24.65318 389.1764 22.72955 389.6585 20.48755 390.1407 18.63591 390.6228 17.37904 391.1049 16.54984 391.5870 16.22562 392.0691 16.28545 392.5512 16.36656 393.0334 16.35048 393.5155 16.26927 393.9976 16.12267 394.4797 15.87874 394.9618 15.68340 395.4439 15.63687 395.9261 15.63983 396.4082 15.59009 396.8903 15.15620 397.3724 14.97998 397.8545 15.51945 398.3366 16.83060 398.8188 17.40196 399.3009 16.35869 399.7830 15.04794 400.2651 14.35043 400.7472 15.07936 401.2293 15.19333 401.7115 14.29974 402.1936 12.71573 402.6757 11.46098 403.1578 10.63242 403.6399 10.03365 404.1220 9.574081 404.6042 9.233521 405.0863 8.948273 405.5684 8.790298 406.0505 8.669601 406.5326 8.350983 407.0147 7.762512 407.4969 7.508575 407.9790 7.878616 408.4611 8.687073 408.9432 9.113235 409.4254 9.111862 409.9075 9.122864 410.3896 9.562775 410.8717 10.35150 411.3538 11.06389 411.8359 11.58760 412.3181 12.11115 412.8002 12.75537 413.2823 13.56200 413.7644 14.80716 414.2465 17.23663 414.7286 20.00558 415.2108 21.64537 415.6929 22.00308 416.1750 22.66199 416.6571 25.44104 417.1392 29.06575 417.6213 31.87148 418.1035 32.48865 418.5856 32.97876 419.0677 34.66170 419.5498 37.25394 420.0319 39.63574 420.5140 41.22061 420.9962 42.57500 421.4783 44.01924 421.9604 45.57373 422.4425 47.27731 422.9246 49.36716 423.4067 51.53146 423.8889 53.36697 424.3710 54.39182 424.8531 55.52467 425.3352 56.94844 425.8173 58.66052 426.2994 60.47369 426.7816 62.48756 427.2637 64.48795 427.7458 66.30882 428.2279 67.84254 428.7100 69.51520 429.1921 71.40268 429.6743 73.40099 430.1564 75.20422 430.6385 76.77707 431.1206 78.29337 431.6028 79.83630 432.0849 81.41037 432.5670 82.91003 433.0491 84.38293 433.5312 85.60042 434.0133 86.21336 434.4955 86.30450 434.9776 86.38550 435.4597 86.47174 435.9418 86.75681 436.4239 87.83423 436.9060 89.56163 437.3882 91.06305 437.8703 91.84836 438.3524 92.04547 438.8345 91.69189 439.3166 90.71707 439.7987 89.70168 440.2809 88.90892 440.7630 88.42111 441.2451 88.39578 441.7272 89.54298 442.2093 90.49408 442.6914 90.22856 443.1736 88.97147 443.6557 88.15979 444.1378 88.57013 444.6199 89.39536 445.1020 90.14005 445.5841 90.69977 446.0663 91.17282 446.5484 91.38907 447.0305 91.60817 447.5126 92.25288 447.9947 93.60909 448.4768 95.01862 448.9590 96.31114 449.4411 97.48267 449.9232 98.83119 450.4053 100.3561 450.8874 102.0343 451.3695 103.8522 451.8517 105.8488 452.3338 107.8391 452.8159 109.7115 453.2980 111.6962 453.7801 114.3716 454.2622 117.7386 454.7444 121.0918 455.2265 123.9308 455.7086 126.4792 456.1907 129.7210 456.6729 133.7403 457.1550 137.5655 457.6371 140.3663 458.1192 142.4363 458.6013 144.3923 459.0834 146.1654 459.5656 148.2671 460.0477 151.4388 460.5298 155.3969 461.0119 159.2012 461.4940 162.6688 461.9761 165.7686 462.4583 168.3159 462.9404 170.2657 463.4225 172.3551 463.9046 175.3168 464.3867 178.4087 464.8688 180.8739 465.3510 181.8929 465.8331 183.0642 466.3152 185.0098 466.7973 187.4084 467.2794 189.1102 467.7615 189.7604 468.2437 190.0039 468.7258 190.1306 469.2079 190.3198 469.6900 189.6002 470.1721 187.8613 470.6542 185.3408 471.1364 182.2684 471.6185 178.6470 472.1006 174.4650 472.5827 169.6236 473.0648 164.2514 473.5469 159.0823 474.0291 154.2405 474.5112 148.2993 474.9933 139.5566 475.4754 128.8405 475.9575 119.8164 476.4396 112.7132 476.9218 106.5134 477.4039 100.7832 477.8860 95.15515 478.3681 88.74435 478.8503 80.53214 479.3324 72.35847 479.8145 65.99037 480.2966 61.12326 480.7787 56.96866 481.2608 53.59711 481.7430 50.34187 482.2251 46.64857 482.7072 42.33023 483.1893 38.24374 483.6714 34.57671 484.1535 31.32732 484.6357 28.49489 485.1178 26.55321 485.5999 24.46475 486.0820 21.76015 486.5641 18.74251 487.0462 16.48111 487.5284 15.36128 488.0105 14.48080 488.4926 13.51671 488.9747 12.48448 489.4568 11.31534 489.9389 9.950302 490.4211 8.580688 490.9032 7.505310 491.3853 6.740753 491.8674 5.777618 492.3495 4.384949 492.8316 2.908630 493.3138 2.229004 493.7959 2.265350 494.2780 2.270630 494.7601 1.615143 495.2422 0.6873780 495.7243 0.3253940 496.2065 0.5734710 496.6886 0.8637080 497.1707 0.7944030 497.6528 0.4629210 498.1349 3.6240000E-02 498.6170 0.9811400 499.0992 1.647003 499.5813 1.330994 500.0634 0.4314270 500.5455 7.5195000E-02 501.0276 0.5471650 501.5097 1.252975 501.9919 1.672607 502.4740 1.767349 502.9561 1.592972 503.4382 0.7613370 503.9203 5.2567001E-02 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