#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:40:24 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1214 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000628.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_1000628 loop_ _publ_author_name 'Drits, V. A.' 'McCarty, D. K.' 'Sakharov, B.' 'Milliken, K. L.' _publ_section_title ; New insight into structural and compositional variability in some ancient excess-Ca dolomite Sample: "Ankerite" ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1255 _journal_page_last 1290 _journal_paper_doi 10.2113/gscanmin.43.4.1255 _journal_volume 43 _journal_year 2005 _chemical_compound_source R050197 _chemical_formula_sum 'C2 Ca Fe0.33 Mg0.67 O6' _chemical_name_mineral Dolomite _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 4.8170 _cell_length_b 4.8170 _cell_length_c 16.0794 _cell_volume 323.113 _exptl_crystal_density_diffrn 3.004 _cod_original_cell_volume 323.112 _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'Ca (Mg.67 Fe.33) C2 O6' _cod_database_code 9004934 _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 R050197.rod _rod_data_source.block 3500000 _rod_database.code 1000628 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 9004934 COD http://www.crystallography.net/cod/9004934.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 145.5165 0.0000000E+00 145.9986 1.1841000E-02 146.4807 0.1239470 146.9629 0.3947140 147.4450 1.316086 147.9271 2.740997 148.4092 4.308731 148.8913 5.598160 149.3734 6.393616 149.8556 6.894333 150.3377 7.953781 150.8198 10.29228 151.3019 12.43283 151.7840 13.97795 152.2661 15.24214 152.7483 16.74788 153.2304 18.84351 153.7125 21.47575 154.1946 23.82166 154.6767 25.60562 155.1588 27.43735 155.6410 29.54790 156.1231 31.91505 156.6052 34.38997 157.0873 36.87775 157.5694 39.39168 158.0515 41.99174 158.5337 44.71033 159.0158 47.48566 159.4979 50.25661 159.9800 53.01863 160.4621 55.75632 160.9442 58.39136 161.4264 60.97737 161.9085 63.68005 162.3906 66.71217 162.8727 69.83467 163.3548 72.71172 163.8369 75.36021 164.3191 77.66438 164.8012 79.76570 165.2833 81.56100 165.7654 82.65290 166.2475 82.70203 166.7296 81.78609 167.2118 80.48922 167.6939 78.69509 168.1760 76.86016 168.6581 75.22314 169.1402 73.70312 169.6223 71.81802 170.1045 69.11661 170.5866 65.64008 171.0687 62.07773 171.5508 58.38969 172.0329 54.68954 172.5150 50.63071 172.9972 46.40837 173.4793 42.53149 173.9614 39.58242 174.4435 37.85983 174.9256 35.67850 175.4077 32.80730 175.8899 30.01424 176.3720 27.35553 176.8541 25.13637 177.3362 23.19141 177.8183 21.12124 178.3004 18.88332 178.7826 16.99514 179.2647 15.59789 179.7468 14.40469 180.2289 13.22840 180.7110 11.97552 181.1931 10.70748 181.6752 9.520409 182.1574 8.327667 182.6395 7.414978 183.1216 7.063339 183.6037 6.930260 184.0858 6.575066 184.5679 5.862717 185.0501 4.968094 185.5322 4.106186 186.0143 3.239296 186.4964 2.557541 186.9785 2.211662 187.4606 2.108231 187.9428 2.029007 188.4249 1.960548 188.9070 1.820633 189.3891 1.478271 189.8712 0.9182890 190.3533 0.3928830 190.8355 8.9546002E-02 191.3176 1.9035000E-02 191.7997 0.1505130 192.2818 0.4245760 192.7639 0.6778030 193.2460 0.7554780 193.7282 0.6473770 194.2103 0.5053480 194.6924 0.4600830 195.1745 0.5176700 195.6566 0.6154560 196.1387 0.7655410 196.6209 0.9392470 197.1030 1.148041 197.5851 1.388687 198.0672 1.599197 198.5493 1.682503 199.0314 1.584442 199.5136 1.529274 199.9957 1.549255 200.4778 1.609589 200.9599 1.708076 201.4420 1.838005 201.9241 1.966888 202.4063 2.053169 202.8884 2.128426 203.3705 1.982239 203.8526 1.552139 204.3347 1.105179 204.8168 0.9090120 205.2990 1.025879 205.7811 1.249458 206.2632 1.177910 206.7453 0.3741530 207.2274 9.2651002E-02 207.7095 3.4003999E-02 208.1917 0.3475800 208.6738 0.4683840 209.1559 0.2684710 209.6380 0.1075210 210.1201 0.3706890 210.6022 0.4276280 211.0844 0.5002820 211.5665 0.5186080 212.0486 0.5841600 212.5307 0.9087830 213.0128 1.587166 213.4949 2.329330 213.9771 2.449341 214.4592 1.493874 214.9413 0.9646910 215.4234 1.515854 215.9055 2.577469 216.3876 3.209076 216.8698 3.018280 217.3519 2.476379 217.8340 2.562393 218.3161 3.429718 218.7982 4.108109 219.2803 4.120224 219.7625 3.715363 220.2446 3.447800 220.7267 3.488358 221.2088 3.736008 221.6909 4.071045 222.1730 4.510857 222.6552 4.897827 223.1373 5.132011 223.6194 5.244789 224.1015 5.338417 224.5836 5.399696 225.0657 5.505592 225.5479 5.703674 226.0300 5.989258 226.5121 6.404213 226.9942 7.129425 227.4763 8.085602 227.9584 8.716515 228.4406 8.711517 228.9227 8.529839 229.4048 8.471779 229.8869 8.553886 230.3690 8.847748 230.8511 9.543411 231.3333 10.62566 231.8154 11.47869 232.2975 11.84963 232.7796 12.11876 233.2617 12.51102 233.7438 13.02362 234.2260 13.54227 234.7081 13.92802 235.1902 14.16343 235.6723 14.52635 236.1544 15.13129 236.6365 15.79948 237.1187 16.48123 237.6008 17.16073 238.0829 17.81230 238.5650 18.36848 239.0471 18.79195 239.5292 19.39700 240.0114 20.46138 240.4935 21.47919 240.9756 22.18752 241.4577 22.64929 241.9398 23.12546 242.4219 23.86494 242.9041 24.89303 243.3862 25.97658 243.8683 27.19496 244.3504 28.39243 244.8325 29.47699 245.3146 30.48092 245.7968 31.49685 246.2789 32.57722 246.7610 33.70318 247.2431 35.11807 247.7252 37.06483 248.2073 39.02922 248.6895 40.82651 249.1716 42.49118 249.6537 44.09731 250.1358 45.67824 250.6179 47.22124 251.1000 49.04396 251.5822 51.31958 252.0643 53.69000 252.5464 56.04146 253.0285 58.37199 253.5106 60.71410 253.9927 63.11377 254.4748 65.55824 254.9570 67.91048 255.4391 69.89218 255.9212 72.07835 256.4033 74.71185 256.8854 77.73292 257.3676 80.99438 257.8497 84.43637 258.3318 88.02195 258.8139 91.38842 259.2960 94.28577 259.7781 97.27882 260.2603 100.5007 260.7424 103.9737 261.2245 107.7872 261.7066 112.0199 262.1887 116.6038 262.6708 121.1227 263.1530 125.4804 263.6351 129.8770 264.1172 134.5424 264.5993 139.3666 265.0814 144.0161 265.5635 148.2679 266.0457 152.2454 266.5278 156.3577 267.0099 160.6366 267.4920 165.0386 267.9741 169.5037 268.4562 174.0583 268.9384 178.7822 269.4204 183.7179 269.9026 188.7727 270.3847 193.7665 270.8668 198.6917 271.3489 203.5740 271.8310 208.5266 272.3131 213.3819 272.7953 217.8315 273.2774 221.7327 273.7595 225.3419 274.2416 229.0834 274.7237 232.9680 275.2058 236.8004 275.6880 240.8409 276.1701 244.7559 276.6522 247.8730 277.1343 249.9938 277.6164 251.5356 278.0985 252.9965 278.5807 254.3912 279.0628 255.4403 279.5449 256.0616 280.0270 256.2899 280.5091 256.2170 280.9912 255.8853 281.4734 255.1143 281.9555 253.5108 282.4376 251.2424 282.9197 248.9107 283.4018 246.9357 283.8839 244.8632 284.3661 241.9587 284.8482 238.0808 285.3303 234.0309 285.8124 230.6740 286.2945 227.6303 286.7766 223.9172 287.2588 219.0126 287.7409 213.5335 288.2230 208.1823 288.7051 202.9982 289.1872 197.7453 289.6693 192.2465 290.1515 186.6037 290.6336 181.1368 291.1157 176.0096 291.5978 170.8850 292.0799 165.4435 292.5620 159.6745 293.0442 153.7238 293.5263 147.4689 294.0084 141.1991 294.4905 135.3227 294.9726 129.9087 295.4547 124.7285 295.9369 119.6795 296.4190 114.7523 296.9011 109.7993 297.3832 104.6935 297.8653 99.67185 298.3474 94.95337 298.8296 90.56670 299.3117 86.37071 299.7938 82.28489 300.2759 78.31805 300.7580 74.57079 301.2401 71.12132 301.7223 67.82566 302.2044 64.50645 302.6865 61.16862 303.1686 58.00111 303.6507 55.09975 304.1328 52.44028 304.6150 49.98187 305.0971 47.78759 305.5792 45.68739 306.0613 43.51820 306.5434 41.31671 307.0255 39.23532 307.5077 37.39964 307.9898 35.73635 308.4719 34.07621 308.9540 32.40168 309.4361 30.82095 309.9182 29.36527 310.4004 28.05022 310.8825 26.93027 311.3646 26.10294 311.8467 25.38460 312.3288 24.56565 312.8109 23.64465 313.2931 22.66505 313.7752 21.56758 314.2573 20.46410 314.7394 19.49255 315.2215 18.67917 315.7036 17.98726 316.1858 17.35851 316.6679 16.76932 317.1500 16.32426 317.6321 16.27193 318.1142 16.25438 318.5963 15.89005 319.0785 15.14078 319.5606 14.31670 320.0427 13.60162 320.5248 12.98586 321.0069 12.43849 321.4890 11.91074 321.9712 11.52007 322.4533 11.41360 322.9354 11.55570 323.4175 11.69410 323.8996 11.71889 324.3817 11.59145 324.8639 11.25267 325.3460 10.63662 325.8281 10.01968 326.3102 9.641647 326.7923 9.417580 327.2744 9.180534 327.7566 8.842781 328.2387 8.443413 328.7208 8.029785 329.2029 7.574036 329.6850 7.285965 330.1671 7.502571 330.6493 7.892838 331.1314 7.934914 331.6135 7.310944 332.0956 6.626968 332.5777 6.647354 333.0598 7.343529 333.5420 7.734085 334.0241 7.274605 334.5062 6.451233 334.9883 5.936005 335.4704 5.783676 335.9525 5.711128 336.4347 5.622513 336.9168 5.451469 337.3989 5.169975 337.8810 4.726402 338.3631 4.276932 338.8452 3.898697 339.3274 3.608475 339.8094 3.396515 340.2916 3.264633 340.7737 3.220871 341.2558 3.189926 341.7379 3.203125 342.2200 3.178185 342.7021 3.038773 343.1843 2.807770 343.6664 2.541252 344.1485 2.234756 344.6306 1.911362 345.1127 1.548561 345.5948 1.158478 346.0770 0.8810810 346.5591 0.8859100 347.0412 1.033836 347.5233 0.9228360 348.0054 0.3227390 348.4875 0.1644590 348.9697 6.7939997E-02 349.4518 0.4460830 349.9339 0.7798840 350.4160 0.6643600 350.8981 0.3412020 351.3802 0.2030870 351.8624 0.2598270 352.3445 0.3610530 352.8266 0.5077900 353.3087 0.6549000 353.7908 0.7378850 354.2729 0.7449260 354.7551 0.6753850 355.2372 0.4793930 355.7193 0.1580510 356.2014 0.1002580 356.6835 0.2369460 357.1656 0.3314060 357.6478 0.4670490 358.1299 0.6385650 358.6120 0.7628170 359.0941 0.7784650 359.5762 0.6924510 360.0583 0.5883560 360.5405 0.3914410 361.0226 0.2553940 361.5047 0.2646640 361.9868 0.3811490 362.4689 0.5487670 362.9510 0.7595210 363.4332 0.9497150 363.9153 0.9398350 364.3974 0.5897600 364.8795 0.3300860 365.3616 0.2185670 365.8438 0.2220840 366.3259 0.3526380 366.8080 0.6030960 367.2901 0.8529050 367.7722 0.9609300 368.2543 0.9013060 368.7365 0.7654720 369.2186 0.4672620 369.7007 0.1761930 370.1828 4.9828000E-02 370.6649 0.1892170 371.1470 0.1956180 371.6292 1.7593000E-02 372.1113 0.3244780 372.5934 0.5683140 373.0755 0.7905270 373.5576 0.8329850 374.0397 0.4751360 374.5219 3.4522999E-02 375.0040 0.3415070 375.4861 0.2951660 375.9682 3.2242000E-02 376.4503 0.1556240 376.9324 0.2371220 377.4146 0.2894440 377.8967 0.3033600 378.3788 0.2990880 378.8609 0.2706450 379.3430 0.2289810 379.8251 0.2255940 380.3073 0.3492890 380.7894 0.6529010 381.2715 0.7059400 381.7536 0.2721630 382.2357 0.1765980 382.7178 0.5848160 383.2000 0.8825230 383.6821 0.9410170 384.1642 0.6436610 384.6463 0.1162870 385.1284 0.1378480 385.6105 1.6502000E-02 386.0927 0.2445530 386.5748 0.6333850 387.0569 0.9710770 387.5390 0.9902650 388.0211 0.6260990 388.5032 0.1823270 388.9854 0.1110610 389.4675 0.4969710 389.9496 0.7845760 390.4317 0.8755720 390.9138 0.8795620 391.3959 0.8075330 391.8781 0.6853790 392.3602 0.5817870 392.8423 0.5413740 393.3244 0.5604550 393.8065 2.8687000E-02 394.2886 0.6809770 394.7708 1.065201 395.2529 1.195732 395.7350 0.3161540 396.2171 0.7401890 396.6992 0.6420440 397.1813 0.5216290 397.6635 1.126106 398.1456 0.3898540 398.6277 0.9817730 399.1098 1.042908 399.5919 1.347267 400.0740 1.126343 400.5562 1.067970 401.0383 1.536369 401.5204 1.714211 402.0025 1.432053 402.4846 1.749588 402.9667 0.9908290 403.4489 1.175018 403.9310 1.766495 404.4131 1.507004 404.8952 1.831078 405.3773 1.932045 405.8594 1.020439 406.3416 1.866814 406.8237 1.952850 407.3058 1.258034 407.7879 2.045593 408.2700 1.458511 408.7521 1.362984 409.2343 1.640289 409.7164 1.542091 410.1985 2.052704 410.6806 1.962166 411.1627 1.816124 411.6448 1.897652 412.1269 1.332695 412.6090 2.073647 413.0912 2.068886 413.5733 2.002365 414.0554 1.797050 414.5375 1.599075 415.0196 1.468651 415.5017 1.414688 415.9839 1.455589 416.4660 1.618584 416.9481 1.869202 417.4302 2.027138 417.9123 2.030746 418.3944 1.999283 418.8766 1.923592 419.3587 1.846474 419.8408 1.814766 420.3229 1.836388 420.8050 1.877388 421.2871 1.908401 421.7693 1.965179 422.2514 1.949158 422.7335 1.720665 423.2156 1.538651 423.6977 1.563614 424.1798 1.713585 424.6620 1.777451 425.1441 1.596443 425.6262 1.273491 426.1083 1.216339 426.5904 1.660896 427.0725 1.938347 427.5547 1.766647 428.0368 1.448380 428.5189 1.227623 429.0010 1.163406 429.4831 1.187325 429.9652 1.229164 430.4474 1.291458 430.9295 1.368210 431.4116 1.555092 431.8937 1.676331 432.3758 1.558319 432.8579 1.265854 433.3401 1.036697 433.8222 0.9722520 434.3043 1.019279 434.7864 1.145927 435.2685 1.368988 435.7506 1.509590 436.2328 1.445259 436.7149 1.274956 437.1970 1.171799 437.6791 1.135384 438.1612 1.100990 438.6433 1.037788 439.1255 0.9671860 439.6076 0.9353410 440.0897 0.9480970 440.5718 0.9706880 441.0539 0.9838940 441.5360 0.9847490 442.0182 0.9303740 442.5003 0.7297900 442.9824 0.5225220 443.4645 0.3967210 443.9466 0.3647770 444.4287 0.4750980 444.9109 0.7666020 445.3930 1.129890 445.8751 1.267464 446.3572 0.9503020 446.8393 0.7245560 447.3214 0.6910320 447.8036 0.7358250 448.2857 0.7841110 448.7678 0.8142320 449.2499 0.8084340 449.7320 0.7384640 450.2141 0.5978780 450.6963 0.5126340 451.1784 0.5028230 451.6605 0.5064620 452.1426 0.6322710 452.6247 0.7819140 453.1068 0.8181840 453.5890 0.6599430 454.0711 0.4815290 454.5532 0.5525820 455.0353 0.9952700 455.5174 1.273544 455.9995 1.155289 456.4817 0.9572530 456.9638 0.7498780 457.4459 0.5567320 457.9280 0.4039690 458.4101 0.2896120 458.8922 0.2369380 459.3744 0.3438570 459.8565 0.6801530 460.3386 0.9424440 460.8207 0.8592380 461.3028 0.6735760 461.7849 0.6880870 462.2671 1.002319 462.7492 1.283836 463.2313 1.243980 463.7134 0.9653470 464.1955 0.7518770 464.6776 0.6654590 465.1598 0.6017610 465.6419 0.4525600 466.1240 0.2245100 466.6061 5.4740999E-02 467.0882 0.1191100 467.5703 0.1594770 468.0525 0.1857450 468.5346 0.7738270 469.0167 1.110558 469.4988 0.9201970 469.9809 0.4534990 470.4630 0.3290330 470.9452 0.8658750 471.4273 1.163818 471.9094 1.002983 472.3915 0.7212370 472.8736 0.6125110 473.3557 0.6754000 473.8379 0.6869130 474.3200 0.4316020 474.8021 6.0020000E-02 475.2842 0.2800830 475.7663 4.6021000E-02 476.2484 0.3178630 476.7306 0.4189000 477.2127 0.4298100 477.6948 0.4398040 478.1769 0.4753110 478.6590 0.4991610 479.1411 0.4484330 479.6233 0.3123700 480.1054 0.2187650 480.5875 0.1507870 481.0696 0.1589050 481.5517 0.3069760 482.0338 0.5403370 482.5159 0.7532960 482.9980 0.9291690 483.4802 1.021385 483.9623 0.9143520 484.4444 0.6101070 484.9265 0.3777850 485.4086 0.3349150 485.8907 0.3654100 486.3729 0.3002170 486.8550 0.1335530 487.3371 3.3295002E-02 487.8192 9.7023003E-02 488.3013 0.2349320 488.7834 0.3412780 489.2656 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