#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:57:19 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1018 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000474.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_1000474 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 '2 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 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 R060195.rod _rod_data_source.block 3500000 _rod_database.code 1000474 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 133.5401 0.0000000E+00 134.0223 36.82556 134.5044 9.339600 134.9865 3.179321 135.4686 46.95544 135.9507 124.5464 136.4328 226.6780 136.9150 349.7878 137.3971 484.1218 137.8792 627.2354 138.3613 786.2192 138.8434 966.4121 139.3255 1165.567 139.8077 1385.298 140.2898 1625.996 140.7719 1901.310 141.2540 2181.616 141.7361 2519.720 142.2182 2875.058 142.7004 3245.172 143.1825 3679.988 143.6646 3994.556 144.1467 4125.175 144.6288 4063.384 145.1109 3975.785 145.5931 3815.412 146.0752 3665.948 146.5573 3625.214 147.0394 3721.052 147.5215 3887.318 148.0036 4105.492 148.4858 4376.298 148.9679 4708.933 149.4500 5105.139 149.9321 5563.567 150.4142 6073.259 150.8963 6686.990 151.3785 7320.781 151.8606 7953.520 152.3427 8645.107 152.8248 9211.463 153.3069 9723.930 153.7890 10110.80 154.2712 10198.40 154.7533 9863.343 155.2354 9324.046 155.7175 8605.520 156.1996 7617.889 156.6817 6659.667 157.1639 5731.781 157.6460 4853.890 158.1281 4093.834 158.6102 3476.448 159.0923 2965.130 159.5744 2541.077 160.0566 2217.154 160.5387 1956.715 161.0208 1776.101 161.5029 1656.368 161.9850 1543.786 162.4671 1437.048 162.9493 1320.569 163.4314 1183.007 163.9135 1007.106 164.3956 828.6411 164.8777 651.3447 165.3598 479.0923 165.8420 329.1223 166.3241 210.9053 166.8062 117.2334 167.2883 41.83105 167.7704 16.23218 168.2525 58.05469 168.7346 81.60718 169.2168 88.50439 169.6989 88.25903 170.1810 89.76562 170.6631 86.54468 171.1452 70.59155 171.6273 32.77637 172.1095 13.34644 172.5916 56.61865 173.0737 97.55225 173.5558 142.1335 174.0379 194.0430 174.5201 252.3484 175.0022 316.3582 175.4843 384.6785 175.9664 459.6514 176.4485 541.4954 176.9306 630.7024 177.4128 728.4297 177.8949 839.0530 178.3770 958.5598 178.8591 1080.559 179.3412 1214.671 179.8233 1345.698 180.3055 1457.004 180.7876 1550.772 181.2697 1611.839 181.7518 1615.400 182.2339 1572.264 182.7160 1516.905 183.1982 1448.252 183.6803 1378.376 184.1624 1331.253 184.6445 1305.185 185.1266 1308.185 185.6087 1346.240 186.0909 1417.429 186.5730 1519.315 187.0551 1658.473 187.5372 1828.003 188.0193 2014.006 188.5014 2219.237 188.9836 2429.203 189.4657 2644.906 189.9478 2861.341 190.4299 3042.308 190.9120 3177.501 191.3941 3259.704 191.8763 3276.228 192.3584 3222.011 192.8405 3117.359 193.3226 2970.834 193.8047 2782.727 194.2868 2602.375 194.7690 2448.341 195.2511 2320.702 195.7332 2210.464 196.2153 2116.979 196.6974 2041.656 197.1795 1991.032 197.6617 1965.229 198.1438 1956.709 198.6259 1961.800 199.1080 1980.344 199.5901 2016.212 200.0722 2069.823 200.5544 2140.209 201.0365 2222.158 201.5186 2314.099 202.0007 2428.495 202.4828 2571.525 202.9649 2743.577 203.4471 2937.498 203.9292 3156.890 204.4113 3396.102 204.8934 3655.263 205.3755 3940.996 205.8576 4210.064 206.3398 4458.561 206.8219 4698.920 207.3040 4835.197 207.7861 4859.870 208.2682 4785.519 208.7503 4615.466 209.2325 4322.396 209.7146 4026.589 210.1967 3774.567 210.6788 3562.841 211.1609 3413.706 211.6430 3335.907 212.1252 3314.005 212.6073 3321.592 213.0894 3370.287 213.5715 3418.018 214.0536 3452.283 214.5357 3481.709 215.0179 3466.000 215.5000 3405.263 215.9821 3299.489 216.4642 3143.111 216.9463 2924.131 217.4284 2683.113 217.9105 2429.187 218.3927 2154.773 218.8748 1900.292 219.3569 1664.545 219.8390 1449.760 220.3211 1255.424 220.8032 1080.074 221.2854 926.7190 221.7675 794.6167 222.2496 688.5022 222.7317 593.0876 223.2138 508.5359 223.6959 434.7644 224.1781 369.8121 224.6602 315.9128 225.1423 267.7418 225.6244 224.5638 226.1065 185.8682 226.5886 149.6216 227.0708 115.7390 227.5529 84.66113 228.0350 56.79785 228.5171 32.64270 228.9992 10.88818 229.4813 8.908936 229.9635 27.52295 230.4456 43.34937 230.9277 56.01465 231.4098 65.87366 231.8919 73.68323 232.3740 78.70032 232.8562 82.70349 233.3383 86.46497 233.8204 90.52771 234.3025 92.54443 234.7846 92.09302 235.2667 89.83997 235.7489 87.22046 236.2310 86.11914 236.7131 81.55151 237.1952 70.87354 237.6773 51.70715 238.1594 35.40833 238.6416 22.78247 239.1237 12.51160 239.6058 2.728882 240.0879 5.741821 240.5700 15.07922 241.0521 25.80420 241.5343 37.66736 242.0164 51.71863 242.4985 68.19690 242.9806 86.68445 243.4627 106.5721 243.9448 127.6592 244.4270 150.5835 244.9091 176.5422 245.3912 207.0315 245.8733 232.7295 246.3554 252.7863 246.8375 268.8494 247.3197 283.0477 247.8018 295.5942 248.2839 305.9064 248.7660 313.6556 249.2481 318.7048 249.7302 322.6570 250.2124 325.3657 250.6945 327.2367 251.1766 328.3344 251.6587 327.3729 252.1408 327.9990 252.6229 331.2664 253.1051 337.3604 253.5872 343.9127 254.0693 350.1993 254.5514 357.9224 255.0335 368.5127 255.5156 381.2305 255.9978 398.2264 256.4799 421.2578 256.9620 450.3621 257.4441 476.7496 257.9262 498.3268 258.4083 519.8865 258.8904 545.5104 259.3726 576.4766 259.8547 608.6235 260.3368 641.8522 260.8189 676.0577 261.3010 706.9766 261.7831 734.1473 262.2653 758.8284 262.7474 780.6702 263.2295 797.4382 263.7116 818.4282 264.1937 845.7056 264.6758 878.3040 265.1580 911.4436 265.6401 942.7837 266.1222 978.6394 266.6043 1023.465 267.0864 1078.896 267.5685 1139.229 268.0507 1205.781 268.5328 1276.684 269.0149 1345.275 269.4970 1411.473 269.9791 1477.485 270.4612 1548.627 270.9434 1628.291 271.4255 1695.510 271.9076 1750.837 272.3897 1792.254 272.8718 1814.393 273.3539 1815.603 273.8361 1802.898 274.3182 1778.961 274.8003 1743.652 275.2824 1698.430 275.7645 1641.293 276.2466 1577.072 276.7288 1513.423 277.2109 1449.576 277.6930 1390.770 278.1751 1340.041 278.6572 1297.111 279.1393 1262.938 279.6215 1238.403 280.1036 1221.056 280.5857 1207.501 281.0678 1197.779 281.5499 1192.098 282.0320 1192.789 282.5142 1199.109 282.9963 1201.301 283.4784 1199.480 283.9605 1193.072 284.4426 1181.246 284.9247 1164.032 285.4069 1142.341 285.8890 1117.097 286.3711 1087.224 286.8532 1047.272 287.3353 995.9996 287.8174 939.2673 288.2996 883.4950 288.7817 828.4319 289.2638 772.1078 289.7459 712.9026 290.2280 652.9797 290.7101 595.4006 291.1923 539.8589 291.6744 489.4298 292.1565 448.5674 292.6386 415.7419 293.1207 382.1885 293.6028 344.5825 294.0850 306.8948 294.5671 276.1829 295.0492 252.5901 295.5313 232.7253 296.0134 214.8699 296.4955 198.2961 296.9777 181.0186 297.4598 162.0807 297.9419 144.1837 298.4240 133.1637 298.9061 127.9767 299.3882 122.3757 299.8704 110.3306 300.3525 95.73108 300.8346 86.33655 301.3167 83.66418 301.7988 82.88562 302.2809 78.53040 302.7631 71.77087 303.2452 65.87549 303.7273 63.52832 304.2094 62.70813 304.6915 60.64221 305.1736 57.19763 305.6558 53.17993 306.1379 49.01428 306.6200 44.77173 307.1021 40.61377 307.5842 34.81299 308.0663 30.16138 308.5485 30.06104 309.0306 34.39001 309.5127 39.07080 309.9948 42.46533 310.4769 44.19238 310.9590 43.64111 311.4412 37.84827 311.9233 32.38770 312.4054 32.30017 312.8875 36.51367 313.3696 39.53076 313.8517 37.92554 314.3339 33.98608 314.8160 29.41541 315.2981 23.58447 315.7802 18.94617 316.2623 16.69824 316.7444 16.63977 317.2266 18.17688 317.7087 23.21814 318.1908 28.32495 318.6729 31.31299 319.1550 31.43188 319.6371 30.59717 320.1193 29.23413 320.6014 27.38623 321.0835 25.10254 321.5656 20.92395 322.0477 17.47290 322.5298 16.44421 323.0120 18.73950 323.4941 19.55164 323.9762 15.86340 324.4583 10.93799 324.9404 8.310303 325.4225 11.65979 325.9047 14.25293 326.3868 13.87622 326.8689 10.40015 327.3510 8.105347 327.8331 8.274414 328.3152 9.184204 328.7974 9.647217 329.2795 9.765259 329.7616 9.205322 330.2437 7.097412 330.7258 3.997925 331.2079 2.978882 331.6901 5.764526 332.1722 8.921631 332.6543 10.76233 333.1364 10.27380 333.6185 10.23157 334.1006 10.71094 334.5828 11.57141 335.0649 12.72754 335.5470 14.97449 336.0291 16.09741 336.5112 14.96753 336.9933 11.00806 337.4755 7.793457 337.9576 5.568970 338.4397 3.871460 338.9218 1.812622 339.4039 1.031250 339.8860 2.636475 340.3681 2.432007 340.8503 0.4478760 341.3324 3.728394 341.8145 11.49805 342.2966 17.65906 342.7787 15.62280 343.2608 4.855591 343.7430 1.948486 344.2251 1.042358 344.7072 4.579102 345.1893 5.879639 345.6714 2.565674 346.1535 1.219604 346.6357 2.659912 347.1178 1.967407 347.5999 2.7465999E-02 348.0820 3.624512 348.5641 7.174194 349.0462 7.031006 349.5284 3.747925 350.0105 1.465454 350.4926 3.818970 350.9747 8.527466 351.4568 10.21362 351.9389 8.449097 352.4211 5.729736 352.9032 5.117920 353.3853 5.579224 353.8674 4.603027 354.3495 1.352173 354.8316 7.774658 355.3138 8.188354 355.7959 3.133667 356.2780 1.645996 356.7601 1.241211 357.2422 1.477051 357.7243 2.798950 358.2065 1.466797 358.6886 1.136597 359.1707 6.028687 359.6528 11.76587 360.1349 14.09912 360.6170 6.035034 361.0992 3.070801 361.5813 5.933960 362.0634 0.2199710 362.5455 6.890137 363.0276 10.96301 363.5097 13.28821 363.9919 15.19055 364.4740 17.49634 364.9561 19.00635 365.4382 18.89563 365.9203 16.99451 366.4024 15.41711 366.8846 14.60291 367.3667 14.35864 367.8488 14.49731 368.3309 16.40808 368.8130 17.06482 369.2951 15.26587 369.7773 11.44482 370.2594 8.763916 370.7415 7.571289 371.2236 7.300049 371.7057 7.657837 372.1878 8.619019 372.6700 10.39001 373.1521 14.52954 373.6342 18.75854 374.1163 18.00647 374.5984 9.015259 375.0805 1.625244 375.5627 0.5620120 376.0448 2.921875 376.5269 5.856689 377.0090 8.610107 377.4911 9.890625 377.9732 6.965820 378.4554 1.355103 378.9375 5.810181 379.4196 3.200684 379.9017 4.114868 380.3838 7.384521 380.8659 6.254517 381.3481 4.156250 381.8302 3.729736 382.3123 4.617920 382.7944 4.233276 383.2765 2.152954 383.7586 0.4090580 384.2408 1.571777 384.7229 1.556763 385.2050 1.469482 385.6871 2.205200 386.1692 3.084351 386.6513 2.768555 387.1335 1.207520 387.6156 0.8879390 388.0977 3.751831 388.5798 6.515015 389.0619 7.614868 389.5440 5.462769 390.0262 2.567993 390.5083 0.5988770 390.9904 0.4145510 391.4725 5.5907998E-02 391.9546 3.926880 392.4367 8.254517 392.9189 9.809937 393.4010 6.932129 393.8831 3.937134 394.3652 2.823242 394.8473 2.966675 395.3294 3.397949 395.8116 4.385620 396.2937 5.104370 396.7758 5.194580 397.2579 4.575195 397.7400 3.627686 398.2221 1.895996 398.7043 0.2878420 399.1864 0.4906010 399.6685 0.5117190 400.1506 0.6042480 400.6327 4.208252 401.1148 9.317261 401.5970 10.58875 402.0791 4.500000 402.5612 1.089355 403.0433 2.339722 403.5254 3.297729 404.0075 5.751953 404.4897 3.634521 404.9718 0.3197020 405.4539 1.874023 405.9360 0.2977290 406.4181 1.428711 406.9002 2.615845 407.3824 3.378784 407.8645 3.777588 408.3466 3.618164 408.8287 3.379517 409.3108 3.740845 409.7929 4.596191 410.2751 4.076660 410.7572 1.307129 411.2393 1.946777 411.7214 2.047974 412.2035 0.6672360 412.6856 2.828979 413.1678 2.020630 413.6499 0.2580570 414.1320 0.9086910 414.6141 0.4997560 415.0962 2.134277 415.5783 1.277832 416.0605 0.6671140 416.5426 0.9815670 417.0247 3.556885 417.5068 8.015747 417.9889 7.138428 418.4710 1.952881 418.9532 2.689209 419.4353 4.540894 419.9174 4.300537 420.3995 2.438354 420.8816 1.656372 421.3637 5.553223 421.8459 8.235596 422.3280 10.35645 422.8101 12.93677 423.2922 16.98096 423.7743 20.71887 424.2564 24.33386 424.7386 27.99548 425.2207 28.32166 425.7028 21.65540 426.1849 13.78442 426.6670 8.418091 427.1491 6.323975 427.6313 5.601929 428.1134 6.708862 428.5955 9.079468 429.0776 11.46997 429.5597 14.78467 430.0418 16.40283 430.5240 14.57629 431.0061 8.873657 431.4882 5.640015 431.9703 5.659424 432.4524 6.514526 432.9345 4.831177 433.4167 0.4934080 433.8988 1.460449 434.3809 0.9703370 434.8630 5.770508 435.3451 8.129639 435.8272 8.101807 436.3094 6.963867 436.7915 5.044067 437.2736 2.878418 437.7557 1.434204 438.2378 0.7530520 438.7199 0.5618900 439.2020 0.8405760 439.6841 1.418457 440.1663 1.935913 440.6484 1.911011 441.1305 1.994751 441.6126 3.067261 442.0947 4.911865 442.5768 6.199219 443.0590 5.797485 443.5411 4.785278 444.0232 3.865967 444.5053 2.824097 444.9874 2.746948 445.4695 5.062866 445.9517 8.488525 446.4338 10.41101 446.9159 9.213745 447.3980 7.974243 447.8801 7.518799 448.3622 7.913330 448.8444 8.443848 449.3265 10.01819 449.8086 10.98193 450.2907 10.25671 450.7728 6.220337 451.2549 3.214478 451.7371 1.851563 452.2192 1.803955 452.7013 2.768921 453.1834 5.261475 453.6655 6.816406 454.1476 5.963501 454.6298 3.011353 455.1119 1.678833 455.5940 2.252441 456.0761 2.941772 456.5582 0.9592290 457.0403 2.880127 457.5225 3.511475 458.0046 1.290894 458.4867 7.457886 458.9688 8.425781 459.4509 5.216309 459.9330 2.027100 460.4152 1.015137 460.8973 1.325195 461.3794 2.337769 461.8615 3.994629 462.3436 5.346924 462.8257 6.291016 463.3079 6.376465 463.7900 5.082397 464.2721 0.1890870 464.7542 3.968872 465.2363 3.649780 465.7184 0.1082760 466.2006 4.152466 466.6827 12.23547 467.1648 17.69666 467.6469 16.52209 468.1290 5.534424 468.6111 0.3381350 469.0933 2.616455 469.5754 8.361938 470.0575 11.92529 470.5396 13.52197 471.0217 12.09412 471.5038 5.572021 471.9860 3.616455 472.4681 6.723755 472.9502 2.339600 473.4323 3.480469 473.9144 8.460693 474.3965 12.34424 474.8787 13.06140 475.3608 10.10974 475.8429 6.245850 476.3250 4.802856 476.8071 5.204224 477.2892 4.545898 477.7714 1.008545 478.2535 2.156860 478.7356 1.677734 479.2177 10.70667 479.6998 17.28259 480.1819 14.34949 480.6641 8.263794 481.1462 6.013306 481.6283 8.384155 482.1104 10.64685 482.5925 9.392456 483.0746 6.928345 483.5568 5.630615 484.0389 8.116821 484.5210 9.775024 485.0031 8.971069 485.4852 6.312744 485.9673 3.679321 486.4495 0.2266850 486.9316 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513.9301 7.860596 514.4122 7.062500 514.8943 7.030029 515.3765 7.592773 515.8586 8.929321 516.3407 10.73755 516.8228 13.11340 517.3049 16.30957 517.7870 18.82324 518.2692 20.86682 518.7513 21.61218 519.2334 20.23572 519.7155 13.24121 520.1976 8.125000 520.6797 6.385132 521.1619 7.019165 521.6440 7.203979 522.1261 6.551880 522.6082 5.843506 523.0903 5.777222 523.5724 6.518677 524.0546 5.988159 524.5367 3.897217 525.0188 1.939575 525.5009 0.9786380 525.9830 1.045166 526.4651 1.905273 526.9473 3.743896 527.4294 6.323975 527.9115 10.21045 528.3936 14.48572 528.8757 16.55737 529.3578 13.78040 529.8400 9.001831 530.3221 4.317139 530.8042 0.4122310 531.2863 0.7631840 531.7684 4.380981 532.2505 10.96594 532.7327 14.96106 533.2148 15.22119 533.6969 15.19812 534.1790 16.02100 534.6611 16.86450 535.1432 16.77771 535.6254 14.22778 536.1075 12.52063 536.5896 12.77014 537.0717 14.25989 537.5538 14.82751 538.0359 14.26160 538.5181 13.32703 539.0002 12.20398 539.4823 10.91467 539.9644 9.986450 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