#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:43 +0300 (Thu, 26 Apr 2018) $ #$Revision: 551 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000099.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_1000099 loop_ _publ_author_name 'Ye, Y.' 'Smyth, J. R.' 'Boni, P.' _publ_section_title ; Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 415 K ; _journal_name_full 'American Mineralogist' _journal_page_first 707 _journal_page_last 712 _journal_paper_doi 10.2138/am.2012.3923 _journal_volume 97 _journal_year 2012 _chemical_compound_source 'natural, unknown locality' _chemical_formula_sum 'C Ca0.997 O3 Sr0.003' _chemical_name_mineral Aragonite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2n 2a' _symmetry_space_group_name_H-M 'P m c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.9667 _cell_length_b 7.9775 _cell_length_c 5.7680 _cell_volume 228.539 _exptl_crystal_density_diffrn 2.913 _cod_original_formula_sum '(Ca.997 Sr.003) C O3' _cod_database_code 9014618 _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 R080142.rod _rod_data_source.block 3500000 _rod_database.code 1000099 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 9014618 COD http://www.crystallography.net/cod/9014618.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 94.26532 0.0000000E+00 94.74744 1.819580 95.22955 8.656342 95.71167 17.24939 96.19379 21.01730 96.67590 19.22705 97.15802 17.81384 97.64014 17.59155 98.12225 17.27960 98.60437 14.99872 99.08649 9.604156 99.56860 5.576385 100.0507 3.125183 100.5328 3.355255 101.0150 4.538147 101.4971 5.409027 101.9792 6.184692 102.4613 6.592590 102.9434 5.325012 103.4255 3.482178 103.9077 1.570709 104.3898 0.4604490 104.8719 0.9482120 105.3540 1.966492 105.8361 8.749512 106.3182 14.12888 106.8004 16.83469 107.2825 17.48636 107.7646 16.69376 108.2467 15.18695 108.7288 13.08206 109.2109 10.88074 109.6931 7.261230 110.1752 4.807434 110.6573 4.950989 111.1394 7.012756 111.6215 9.193848 112.1036 9.939789 112.5858 9.018799 113.0679 7.842194 113.5500 6.357025 114.0321 4.689148 114.5142 2.728424 114.9964 0.4592290 115.4785 1.582794 115.9606 2.635254 116.4427 2.767303 116.9248 2.721130 117.4069 2.652130 117.8891 2.520874 118.3712 2.257050 118.8533 1.878754 119.3354 1.291565 119.8175 0.9190980 120.2996 0.6719360 120.7818 0.7854000 121.2639 5.258545 121.7460 12.90323 122.2281 19.20905 122.7102 21.85156 123.1923 23.88135 123.6745 26.54047 124.1566 30.12622 124.6387 34.56918 125.1208 39.81027 125.6029 45.89102 126.0850 52.82419 126.5672 59.70877 127.0493 67.68231 127.5314 77.83813 128.0135 90.63181 128.4956 105.2835 128.9777 119.9509 129.4599 132.2650 129.9420 147.2596 130.4241 166.7552 130.9062 188.9870 131.3883 211.6386 131.8704 233.7203 132.3526 255.0480 132.8347 274.8952 133.3168 292.1756 133.7989 309.4929 134.2810 328.8360 134.7632 349.6732 135.2453 369.0072 135.7274 384.2432 136.2095 396.5217 136.6916 410.3527 137.1737 426.0779 137.6559 443.4242 138.1380 462.4252 138.6201 483.2677 139.1022 505.0555 139.5843 527.6487 140.0664 550.9155 140.5486 574.5504 141.0307 598.8249 141.5128 623.3993 141.9949 647.0309 142.4770 670.2191 142.9591 691.5833 143.4413 710.9207 143.9234 728.2474 144.4055 743.5995 144.8876 756.3643 145.3697 766.4939 145.8518 778.0551 146.3340 791.6299 146.8161 806.2433 147.2982 821.7003 147.7803 837.9902 148.2624 855.2734 148.7445 874.1555 149.2267 895.4969 149.7088 914.0539 150.1909 932.8596 150.6730 947.3857 151.1551 955.4695 151.6372 956.6616 152.1194 951.6990 152.6015 941.7043 153.0836 927.6009 153.5657 901.6672 154.0478 860.2487 154.5299 808.7969 155.0121 750.7891 155.4942 686.7684 155.9763 620.7883 156.4584 558.3790 156.9405 499.0106 157.4226 443.8703 157.9048 392.1603 158.3869 344.9720 158.8690 305.0875 159.3511 274.1265 159.8332 249.6020 160.3153 228.1136 160.7975 209.6080 161.2796 192.5505 161.7617 175.8279 162.2438 159.3969 162.7259 144.7883 163.2081 133.2764 163.6902 123.2842 164.1723 113.5558 164.6544 103.8931 165.1365 95.12177 165.6186 88.34793 166.1008 84.09351 166.5829 79.63655 167.0650 72.78824 167.5471 66.69687 168.0292 63.99243 168.5113 65.26764 168.9935 68.50320 169.4756 70.31267 169.9577 69.53867 170.4398 70.04019 170.9219 72.62796 171.4040 76.16946 171.8862 79.74309 172.3683 82.96614 172.8504 85.97186 173.3325 89.14383 173.8146 93.10294 174.2967 96.85202 174.7789 100.0761 175.2610 103.1384 175.7431 106.4154 176.2252 110.1441 176.7073 114.3525 177.1894 118.8806 177.6716 124.5105 178.1537 129.4635 178.6358 133.1990 179.1179 136.0483 179.6000 139.0842 180.0821 143.3029 180.5643 147.3259 181.0464 146.8622 181.5285 139.2071 182.0106 131.8606 182.4927 127.9461 182.9748 127.2037 183.4570 128.5579 183.9391 131.8681 184.4212 136.9958 184.9033 143.1038 185.3854 150.6688 185.8675 158.4128 186.3497 165.1048 186.8318 170.7061 187.3139 176.6643 187.7960 184.2278 188.2781 192.2373 188.7602 199.4121 189.2424 205.4860 189.7245 210.7699 190.2066 215.7222 190.6887 220.4814 191.1708 224.3756 191.6530 226.6811 192.1351 228.2790 192.6172 229.5208 193.0993 230.3169 193.5814 231.6231 194.0635 235.4930 194.5457 242.9052 195.0278 251.1258 195.5099 260.0458 195.9920 269.0764 196.4741 277.2032 196.9562 283.8690 197.4384 290.2535 197.9205 300.0779 198.4026 317.1708 198.8847 332.5712 199.3668 345.2744 199.8489 355.7569 200.3311 363.9136 200.8132 369.5901 201.2953 373.9995 201.7774 381.8743 202.2595 397.7964 202.7416 412.3374 203.2238 424.8703 203.7059 435.4528 204.1880 444.9509 204.6701 453.9673 205.1522 461.5099 205.6343 462.6717 206.1165 457.7222 206.5986 447.0421 207.0807 428.8907 207.5628 405.1020 208.0449 378.3917 208.5270 349.6981 209.0092 319.8033 209.4913 292.4061 209.9734 266.9797 210.4555 243.9382 210.9376 223.9331 211.4197 206.5438 211.9019 190.3636 212.3840 174.7237 212.8661 160.2120 213.3482 148.1289 213.8303 139.3841 214.3124 131.4290 214.7946 123.0805 215.2767 114.4030 215.7588 106.0216 216.2409 98.42001 216.7230 91.09088 217.2052 82.94119 217.6873 73.66406 218.1694 64.30222 218.6515 55.42493 219.1336 47.00887 219.6157 39.41631 220.0979 32.54585 220.5800 26.82622 221.0621 22.97598 221.5442 21.46152 222.0263 20.24348 222.5084 16.97955 222.9906 11.39427 223.4727 6.617950 223.9548 4.460953 224.4369 3.038345 224.9190 0.6968230 225.4011 2.954239 225.8833 6.212128 226.3654 6.530151 226.8475 3.041840 227.3296 0.7914280 227.8117 1.892639 228.2938 3.894287 228.7760 5.625977 229.2581 6.791946 229.7402 7.303848 230.2223 6.821335 230.7044 4.841766 231.1865 3.479065 231.6687 3.696350 232.1508 4.029572 232.6329 3.456696 233.1150 1.840134 233.5971 0.1090700 234.0792 1.298950 234.5614 0.9102170 235.0435 1.484619 235.5256 4.274567 236.0077 7.038681 236.4898 7.925797 236.9719 6.856033 237.4541 5.539856 237.9362 6.402771 238.4183 10.55724 238.9004 14.28465 239.3825 17.75421 239.8646 20.75589 240.3468 23.05046 240.8289 24.72209 241.3110 26.09076 241.7931 27.46877 242.2752 28.55086 242.7573 30.38434 243.2395 33.14035 243.7216 36.39287 244.2037 40.68030 244.6858 45.62000 245.1679 49.18825 245.6501 48.73822 246.1322 42.53534 246.6143 39.51335 247.0964 41.91991 247.5785 45.43672 248.0606 47.61261 248.5428 48.10463 249.0249 47.40797 249.5070 45.74927 249.9891 42.85490 250.4712 40.92599 250.9533 40.35909 251.4355 40.39735 251.9176 40.88585 252.3997 41.79095 252.8818 42.37788 253.3639 41.84740 253.8460 40.20502 254.3282 38.92693 254.8103 38.08850 255.2924 37.55739 255.7745 37.33372 256.2566 37.41330 256.7387 37.56902 257.2209 37.56125 257.7030 37.56253 258.1851 38.22000 258.6672 40.82518 259.1493 43.06967 259.6314 42.86470 260.1136 40.46376 260.5957 38.17830 261.0778 37.35840 261.5599 37.70415 262.0420 37.96700 262.5241 38.50761 263.0063 38.53531 263.4884 36.98236 263.9705 34.06956 264.4526 31.74991 264.9347 30.93227 265.4168 31.38257 265.8990 32.42064 266.3811 34.28329 266.8632 36.21454 267.3453 37.71552 267.8274 38.81813 268.3095 39.77272 268.7917 40.70882 269.2738 41.47618 269.7559 41.77678 270.2380 41.47665 270.7201 41.44522 271.2022 43.01935 271.6844 45.79619 272.1665 47.12024 272.6486 45.66559 273.1307 43.29407 273.6128 41.66112 274.0949 40.76454 274.5771 40.29456 275.0592 40.64810 275.5413 41.49896 276.0234 40.70091 276.5055 36.61153 276.9876 32.56287 277.4698 31.30989 277.9519 32.42741 278.4340 33.66299 278.9161 33.37541 279.3982 32.01808 279.8803 31.75681 280.3625 33.51143 280.8446 35.12843 281.3267 35.40430 281.8088 34.58690 282.2909 33.20468 282.7730 31.24632 283.2552 28.84315 283.7373 26.88535 284.2194 25.80241 284.7015 25.20546 285.1836 25.16014 285.6658 25.01021 286.1479 23.83965 286.6300 20.94728 287.1121 17.18329 287.5942 14.40556 288.0764 12.81473 288.5585 12.11919 289.0406 13.60313 289.5227 15.12076 290.0048 14.03137 290.4869 9.016708 290.9691 2.715408 291.4512 0.3489990 291.9333 0.6477360 292.4154 1.946335 292.8975 2.849426 293.3796 3.503265 293.8618 4.011002 294.3439 4.404602 294.8260 4.593521 295.3081 4.449997 295.7902 3.948563 296.2723 3.244110 296.7545 2.249191 297.2366 1.130188 297.7187 0.2490080 298.2008 1.803574 298.6829 3.001297 299.1650 3.319336 299.6472 2.760818 300.1293 1.501648 300.6114 1.612625 301.0935 4.427185 301.5756 6.131287 302.0577 6.706741 302.5399 6.397949 303.0220 5.103897 303.5041 2.897293 303.9862 1.340637 304.4683 0.9064330 304.9504 0.6271360 305.4326 1.4297000E-02 305.9147 0.6936040 306.3968 1.006332 306.8789 0.5410000 307.3610 0.5074460 307.8431 1.322739 308.3253 2.148300 308.8074 2.240509 309.2895 0.4949950 309.7716 1.662399 310.2537 2.282059 310.7358 0.3656160 311.2180 2.780228 311.7001 4.174286 312.1822 3.015442 312.6643 1.837143 313.1464 0.6863560 313.6285 3.6713000E-02 314.1107 0.3024750 314.5928 1.821228 315.0749 3.504654 315.5570 3.659943 316.0391 1.630112 316.5212 0.4792180 317.0034 1.388779 317.4855 2.586975 317.9676 3.208221 318.4497 3.149277 318.9318 2.732681 319.4139 2.159653 319.8961 1.382919 320.3782 0.8654630 320.8603 0.7633670 321.3424 0.8174590 321.8245 1.033417 322.3066 1.333435 322.7888 1.566223 323.2709 1.626144 323.7530 1.520035 324.2351 1.310135 324.7172 0.7771150 325.1993 0.4652250 325.6815 0.6592250 326.1636 1.111588 326.6457 1.579224 327.1278 2.027405 327.6099 2.206299 328.0920 1.185913 328.5742 2.302917 329.0563 4.191559 329.5384 2.275085 330.0205 0.7530210 330.5026 2.483978 330.9847 2.236221 331.4669 1.332565 331.9490 1.828552 332.4311 4.240768 332.9132 5.762192 333.3953 5.431107 333.8774 4.474655 334.3596 3.084854 334.8417 1.487015 335.3238 0.4589390 335.8059 1.160904 336.2880 3.475739 336.7701 4.844162 337.2523 4.762985 337.7344 4.151291 338.2165 2.503685 338.6986 0.6438750 339.1807 0.5723270 339.6628 4.714691 340.1450 11.28718 340.6271 12.99012 341.1092 6.748642 341.5913 1.481270 342.0735 1.387688 342.5556 3.808372 343.0377 5.578201 343.5198 5.445679 344.0019 4.457138 344.4840 4.334724 344.9662 5.314682 345.4483 6.163757 345.9304 6.017097 346.4125 5.826355 346.8946 6.413445 347.3767 7.906403 347.8589 9.439583 348.3410 10.14991 348.8231 10.04215 349.3052 9.688805 349.7873 9.306854 350.2694 8.708473 350.7516 7.606979 351.2337 6.152405 351.7158 4.997650 352.1979 4.671768 352.6800 4.937469 353.1621 5.053658 353.6443 5.056313 354.1264 4.786011 354.6085 3.897011 355.0906 2.727379 355.5727 1.708191 356.0548 0.7187350 356.5370 0.2076030 357.0191 1.327202 357.5012 4.362411 357.9833 6.502617 358.4654 5.748863 358.9475 3.894279 359.4297 3.341949 359.9118 4.539459 360.3939 5.840645 360.8760 5.771187 361.3581 4.648697 361.8402 4.232407 362.3224 5.321846 362.8045 6.607277 363.2866 6.677383 363.7687 5.625183 364.2508 4.294144 364.7329 2.252617 365.2151 0.4551390 365.6972 0.8470920 366.1793 3.930832 366.6614 7.046463 367.1435 7.865662 367.6256 6.972885 368.1078 6.629105 368.5899 8.151550 369.0720 9.697433 369.5541 9.329826 370.0362 7.387299 370.5183 6.033485 371.0005 6.555222 371.4826 7.945572 371.9647 7.816887 372.4468 5.527809 372.9289 3.549721 373.4110 3.141220 373.8932 3.625336 374.3753 3.795914 374.8574 3.372734 375.3395 2.675728 375.8216 2.034149 376.3037 1.453453 376.7859 1.473656 377.2680 2.762703 377.7501 4.339569 378.2322 5.427116 378.7143 5.936119 379.1964 5.837723 379.6786 4.938972 380.1607 3.358818 380.6428 2.414421 381.1249 2.501541 381.6070 2.686172 382.0891 2.523376 382.5713 2.232338 383.0534 2.377525 383.5355 3.262245 384.0176 4.394005 384.4997 4.669991 384.9818 3.096916 385.4640 2.277794 385.9461 2.721313 386.4282 3.470833 386.9103 4.158928 387.3924 4.843391 387.8745 5.255035 388.3567 4.753349 388.8388 3.057953 389.3209 2.381737 389.8030 3.469002 390.2851 4.657509 390.7672 5.794640 391.2494 6.501053 391.7315 5.898926 392.2136 3.331276 392.6957 0.3442460 393.1778 1.684685 393.6599 2.076431 394.1421 4.369492 394.6242 3.678894 395.1063 1.892670 395.5884 0.6246340 396.0706 0.3016510 396.5527 0.3990780 397.0348 0.2176670 397.5169 0.3676380 397.9990 0.6087880 398.4811 0.2561040 398.9633 0.2130050 399.4454 0.7006230 399.9275 1.155296 400.4096 1.493164 400.8917 1.670021 401.3738 1.655457 401.8560 1.229927 402.3381 0.1442030 402.8202 0.8567050 403.3023 0.2911380 403.7844 1.917419 404.2665 2.370926 404.7487 1.086403 405.2308 0.3948820 405.7129 4.4630002E-03 406.1950 2.372437 406.6771 4.608498 407.1592 7.090729 407.6414 8.444679 408.1235 6.850288 408.6056 2.937752 409.0877 9.2254996E-02 409.5698 1.344353 410.0519 4.879951 410.5341 6.114853 411.0162 4.329224 411.4983 2.605217 411.9804 3.321808 412.4625 5.212143 412.9446 6.186958 413.4268 5.728973 413.9089 4.616997 414.3910 2.968117 414.8731 1.050224 415.3552 0.2337110 415.8373 1.316467 416.3195 3.052185 416.8016 3.476318 417.2837 2.537582 417.7658 1.905724 418.2479 2.487419 418.7300 3.351044 419.2122 3.212997 419.6943 1.990974 420.1764 0.8678440 420.6585 0.7189640 421.1406 1.530022 421.6227 2.691704 422.1049 5.466454 422.5870 7.198135 423.0691 5.941498 423.5512 3.079018 424.0333 1.136345 424.5154 1.126152 424.9976 2.251259 425.4797 3.105179 425.9618 3.964394 426.4439 3.860863 426.9260 1.424736 427.4081 0.8873440 427.8903 1.109001 428.3724 0.6163860 428.8545 2.783112 429.3366 4.229271 429.8187 4.966492 430.3008 5.120903 430.7830 4.044746 431.2651 3.063904 431.7472 2.679970 432.2293 2.391830 432.7114 1.143288 433.1935 1.388779 433.6757 3.639847 434.1578 2.293846 434.6399 4.529877 435.1220 8.298294 435.6041 4.969604 436.0862 1.271187 436.5684 0.3726350 437.0505 1.975945 437.5326 4.211723 438.0147 6.229614 438.4968 7.773582 438.9789 7.584366 439.4611 4.670860 439.9432 2.539345 440.4253 3.501060 440.9074 5.600006 441.3895 6.752312 441.8716 6.385826 442.3538 5.879791 442.8359 6.717896 443.3180 8.615898 443.8001 9.849846 444.2822 10.05164 444.7643 9.591309 445.2465 8.306374 445.7286 6.470184 446.2107 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