#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:44:20 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1251 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000658.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_1000658 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 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 R060195.rod _rod_data_source.block 3500000 _rod_database.code 1000658 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 121.2363 0.0000000E+00 121.7184 0.5228580 122.2005 0.9615170 122.6826 2.297516 123.1647 3.378387 123.6468 5.181366 124.1290 7.178802 124.6111 6.280609 125.0932 3.362549 125.5753 1.086914 126.0574 0.8900450 126.5395 2.103180 127.0217 2.804932 127.5038 2.808807 127.9859 1.222961 128.4680 2.740204 128.9501 9.100067 129.4323 16.51413 129.9144 24.94257 130.3965 34.44919 130.8786 44.93738 131.3607 56.24680 131.8428 69.24582 132.3250 85.84830 132.8071 104.6531 133.2892 122.9771 133.7713 138.9864 134.2534 153.4933 134.7355 169.7455 135.2177 188.9569 135.6998 208.3352 136.1819 225.6932 136.6640 241.9247 137.1461 259.0609 137.6282 278.3744 138.1104 299.7683 138.5925 324.3953 139.0746 351.6644 139.5567 382.8570 140.0388 418.8097 140.5209 459.4167 141.0031 504.5044 141.4852 554.3391 141.9673 611.6219 142.4494 667.0128 142.9315 720.0294 143.4136 771.6774 143.8958 820.1082 144.3779 865.5898 144.8600 914.3201 145.3421 975.8631 145.8242 1049.281 146.3063 1141.021 146.7885 1251.232 147.2706 1380.299 147.7527 1528.172 148.2348 1694.801 148.7169 1881.591 149.1990 2097.689 149.6812 2342.870 150.1633 2604.500 150.6454 2894.410 151.1275 3200.864 151.6096 3489.352 152.0917 3772.484 152.5739 3998.480 153.0560 4124.426 153.5381 4149.403 154.0202 4076.180 154.5023 3885.070 154.9844 3573.523 155.4665 3226.824 155.9487 2836.212 156.4308 2445.923 156.9129 2088.465 157.3950 1770.382 157.8771 1492.096 158.3592 1254.609 158.8414 1064.035 159.3235 905.2465 159.8056 778.7590 160.2877 674.8926 160.7698 587.3788 161.2519 514.3969 161.7341 453.4354 162.2162 397.9265 162.6983 348.9316 163.1804 304.7997 163.6625 265.3188 164.1446 230.0444 164.6268 198.7668 165.1089 171.1782 165.5910 147.3411 166.0731 127.1791 166.5552 111.0507 167.0373 98.10620 167.5195 89.12131 168.0016 83.21014 168.4837 78.81848 168.9658 75.01788 169.4479 71.81412 169.9300 69.55811 170.4122 66.84381 170.8943 66.11230 171.3764 69.00842 171.8585 75.09915 172.3406 82.47134 172.8227 89.99268 173.3049 97.65134 173.7870 105.4065 174.2691 111.8315 174.7512 119.3610 175.2333 129.7713 175.7154 143.2783 176.1976 160.1073 176.6797 179.4724 177.1618 201.7659 177.6439 227.1191 178.1260 257.7422 178.6081 290.4561 179.0903 320.8032 179.5724 352.1639 180.0545 376.7232 180.5366 389.8689 181.0187 393.4851 181.5008 388.5145 181.9830 372.3982 182.4651 348.5020 182.9472 326.1128 183.4293 302.6564 183.9114 285.6263 184.3935 276.5285 184.8757 275.0348 185.3578 280.5330 185.8399 293.0186 186.3220 312.3339 186.8041 336.7303 187.2862 369.9893 187.7684 405.0498 188.2505 441.8914 188.7326 478.9627 189.2147 514.5231 189.6968 548.1437 190.1789 580.3410 190.6611 598.9160 191.1432 599.5411 191.6253 591.0810 192.1074 572.9317 192.5895 547.3804 193.0716 518.0117 193.5538 487.4943 194.0359 454.9311 194.5180 428.2192 195.0001 407.2012 195.4822 390.4831 195.9643 377.6155 196.4465 368.5038 196.9286 363.1205 197.4107 361.6198 197.8928 364.4830 198.3749 370.0661 198.8570 377.3751 199.3392 387.7835 199.8213 401.6729 200.3034 419.2718 200.7855 441.3236 201.2676 468.3991 201.7497 501.2580 202.2319 540.4543 202.7140 584.9744 203.1961 636.5430 203.6782 698.7042 204.1603 772.4247 204.6424 850.0338 205.1246 931.4245 205.6067 1013.488 206.0888 1078.060 206.5709 1126.661 207.0530 1153.829 207.5351 1148.313 208.0173 1104.895 208.4994 1045.066 208.9815 974.5818 209.4636 899.6852 209.9457 834.9738 210.4278 785.0583 210.9100 748.8467 211.3921 724.9901 211.8742 716.7688 212.3563 714.8726 212.8384 717.1976 213.3205 721.1311 213.8027 721.9796 214.2848 719.2853 214.7669 711.5956 215.2490 693.4413 215.7311 662.2666 216.2132 623.1074 216.6954 576.5797 217.1775 525.1801 217.6596 472.5525 218.1417 419.8502 218.6238 367.7484 219.1059 320.8316 219.5881 280.1463 220.0702 244.5654 220.5523 213.9723 221.0344 187.8362 221.5165 165.3992 221.9986 146.5796 222.4808 131.1234 222.9629 116.6105 223.4450 102.7564 223.9271 90.48807 224.4092 80.39651 224.8913 71.93977 225.3735 64.32614 225.8556 57.01662 226.3377 50.04669 226.8198 43.23834 227.3019 36.60727 227.7840 30.18422 228.2662 24.07063 228.7483 18.17354 229.2304 12.26875 229.7125 6.090881 230.1946 0.2106480 230.6767 4.760498 231.1589 6.293457 231.6410 7.628250 232.1231 9.593292 232.6052 11.86256 233.0873 13.72246 233.5694 14.72235 234.0516 14.97145 234.5337 15.19244 235.0158 15.57021 235.4979 15.74672 235.9800 15.65337 236.4621 15.27847 236.9443 14.63789 237.4264 13.77493 237.9085 12.61281 238.3906 10.77698 238.8727 7.748627 239.3548 4.778809 239.8370 2.581894 240.3191 0.7920990 240.8012 1.451996 241.2833 4.550064 241.7654 8.445099 242.2475 12.97690 242.7297 18.60384 243.2118 24.01826 243.6939 28.42061 244.1760 32.09622 244.6581 35.93823 245.1402 40.39783 245.6224 45.15578 246.1045 49.64137 246.5866 53.93394 247.0687 57.50793 247.5508 60.09062 248.0329 61.72626 248.5151 62.46661 248.9972 61.96066 249.4793 60.98175 249.9614 60.74394 250.4435 61.34000 250.9256 61.80148 251.4078 61.56956 251.8899 60.74763 252.3720 59.60194 252.8541 57.66176 253.3362 56.16396 253.8183 56.45134 254.3005 58.52734 254.7826 61.07095 255.2647 63.13014 255.7468 64.87984 256.2289 67.28879 256.7110 70.75427 257.1931 74.67029 257.6753 78.34363 258.1574 81.88385 258.6395 85.87056 259.1216 90.76221 259.6037 96.41803 260.0858 102.2356 260.5680 108.7454 261.0501 114.5511 261.5322 118.8324 262.0143 121.8332 262.4964 124.2966 262.9785 126.1988 263.4607 127.7781 263.9428 130.5369 264.4249 134.9812 264.9070 140.0309 265.3891 144.4720 265.8712 149.0059 266.3534 155.0808 266.8355 163.8605 267.3176 174.8128 267.7997 185.4310 268.2818 194.6971 268.7639 205.3665 269.2461 219.5101 269.7282 235.2464 270.2103 249.9952 270.6924 262.5758 271.1745 273.0522 271.6566 281.5372 272.1388 288.4240 272.6209 292.1837 273.1030 292.6932 273.5851 290.3959 274.0672 285.5313 274.5493 278.0822 275.0315 268.6844 275.5136 258.8013 275.9957 247.8400 276.4778 237.4822 276.9599 227.5896 277.4420 218.5066 277.9242 210.4723 278.4063 203.5371 278.8884 197.8117 279.3705 193.5081 279.8526 191.0227 280.3347 189.2660 280.8169 188.4051 281.2990 187.9195 281.7811 187.5685 282.2632 187.2475 282.7453 186.8116 283.2274 186.2106 283.7096 186.0075 284.1917 184.1376 284.6738 180.3796 285.1559 175.3776 285.6380 169.3671 286.1201 162.4676 286.6023 154.6376 287.0844 145.4955 287.5665 134.4827 288.0486 124.5518 288.5307 116.2889 289.0128 108.3623 289.4950 100.1243 289.9771 91.54728 290.4592 82.98367 290.9413 74.69751 291.4234 66.70284 291.9055 59.79202 292.3877 54.72283 292.8698 49.94612 293.3519 44.89724 293.8340 39.77980 294.3161 35.15221 294.7982 31.47786 295.2804 28.67036 295.7625 25.56562 296.2446 21.06610 296.7267 17.60495 297.2088 16.23412 297.6909 16.02518 298.1731 15.67926 298.6552 14.52222 299.1373 12.75793 299.6194 11.16621 300.1015 9.544624 300.5836 8.275528 301.0658 7.926292 301.5479 7.733246 302.0300 6.500031 302.5121 3.818336 302.9942 0.8658520 303.4763 0.1911770 303.9585 4.577171 304.4406 7.082443 304.9227 6.709984 305.4048 5.156158 305.8869 3.453751 306.3690 1.984039 306.8512 0.9358670 307.3333 0.6357800 307.8154 1.526939 308.2975 1.998985 308.7796 1.792786 309.2617 1.444603 309.7439 1.332100 310.2260 1.435509 310.7081 1.438950 311.1902 0.9965210 311.6723 1.0910000E-03 312.1544 0.6355440 312.6366 0.7443920 313.1187 0.7289660 313.6008 0.6434780 314.0829 0.5513990 314.5650 0.6036760 315.0471 0.9569240 315.5293 1.557869 316.0114 1.627831 316.4935 0.5770570 316.9756 0.3559800 317.4577 0.9121090 317.9398 1.188820 318.4220 1.357338 318.9041 1.503929 319.3862 1.595284 319.8683 1.528046 320.3504 1.300079 320.8326 0.8923490 321.3147 8.3221003E-02 321.7968 0.7904130 322.2789 1.475716 322.7610 1.865578 323.2431 1.916008 323.7253 1.495132 324.2074 0.1407700 324.6895 0.9165650 325.1716 1.545181 325.6537 1.757179 326.1358 1.579346 326.6180 1.104912 327.1001 0.6578370 327.5822 0.5949940 328.0643 1.001678 328.5464 1.270653 329.0285 1.445152 329.5107 1.474960 329.9928 1.083633 330.4749 0.5042190 330.9570 0.3731770 331.4391 1.275185 331.9212 3.071281 332.4034 3.759499 332.8855 1.896378 333.3676 0.4494550 333.8497 0.1715850 334.3318 0.6064220 334.8139 1.136513 335.2961 1.460701 335.7782 1.587601 336.2603 1.503456 336.7424 0.7016680 337.2245 0.4823380 337.7066 1.602776 338.1888 2.919281 338.6709 3.311478 339.1530 2.521698 339.6351 1.260910 340.1172 0.6492610 340.5993 1.144157 341.0815 1.118942 341.5636 0.1409680 342.0457 1.257889 342.5278 1.383209 343.0099 0.5774080 343.4920 0.5420680 343.9742 1.490463 344.4563 2.284752 344.9384 2.558594 345.4205 1.448936 345.9026 0.6471630 346.3847 0.8799360 346.8669 1.719841 347.3490 2.332382 347.8311 2.162079 348.3132 1.463554 348.7953 1.318253 349.2774 2.407776 349.7596 2.968353 350.2417 2.199966 350.7238 1.045563 351.2059 0.5189670 351.6880 0.9548030 352.1701 1.772606 352.6523 1.914505 353.1344 0.9758990 353.6165 0.6160050 354.0986 1.658302 354.5807 2.804260 355.0628 3.253639 355.5450 2.989708 356.0271 2.573677 356.5092 2.537903 356.9913 2.896484 357.4734 3.243378 357.9555 3.476662 358.4377 3.804100 358.9198 4.576828 359.4019 5.499527 359.8840 5.928467 360.3661 5.355324 360.8482 4.084541 361.3304 3.049797 361.8125 2.202225 362.2946 2.016525 362.7767 3.445435 363.2588 5.210991 363.7409 5.899948 364.2231 5.007790 364.7052 3.465973 365.1873 2.321655 365.6694 1.583435 366.1515 1.404518 366.6336 2.169662 367.1158 3.239326 367.5979 4.369446 368.0800 5.493263 368.5621 6.147514 369.0442 5.575668 369.5263 4.088387 370.0085 3.456955 370.4906 4.341454 370.9727 5.235039 371.4548 4.894554 371.9369 3.798279 372.4190 3.010429 372.9012 3.218193 373.3833 3.727333 373.8654 3.473457 374.3475 2.433548 374.8296 1.488548 375.3117 0.9234700 375.7939 0.7314830 376.2760 0.9354320 376.7581 1.657433 377.2402 2.465233 377.7223 3.147194 378.2044 3.675972 378.6866 3.917633 379.1687 3.776558 379.6508 3.351395 380.1329 2.897545 380.6150 2.451286 381.0971 1.583641 381.5793 0.8206020 382.0614 3.238609 382.5435 3.129784 383.0256 0.1087040 383.5077 2.818687 383.9898 2.991905 384.4720 0.8163910 384.9541 0.1820600 385.4362 1.180725 385.9183 2.782173 386.4004 3.378174 386.8825 3.133377 387.3647 2.584091 387.8468 1.864616 388.3289 1.190834 388.8110 1.275513 389.2931 2.650871 389.7752 3.568100 390.2574 3.307426 390.7395 2.530846 391.2216 1.994705 391.7037 1.884674 392.1858 2.028992 392.6679 2.231522 393.1501 2.490059 393.6322 2.838188 394.1143 3.577675 394.5964 4.121048 395.0785 3.963028 395.5606 3.315598 396.0428 2.825027 396.5249 2.960632 397.0070 3.550537 397.4891 3.747055 397.9712 3.192467 398.4533 2.715271 398.9355 2.429619 399.4176 2.229958 399.8997 1.930984 400.3818 1.548531 400.8639 1.288406 401.3460 1.415962 401.8282 2.182281 402.3103 2.549454 402.7924 2.388054 403.2745 1.996880 403.7566 1.203033 404.2387 0.2745360 404.7209 9.1209002E-02 405.2030 0.7877040 405.6851 2.652092 406.1672 3.476410 406.6493 2.502518 407.1314 1.529442 407.6136 0.7729870 408.0957 0.3119430 408.5778 0.3384780 409.0599 0.9318620 409.5420 1.674942 410.0241 1.883278 410.5063 1.414703 410.9884 1.156448 411.4705 1.520187 411.9526 1.903198 412.4347 1.993317 412.9168 1.788666 413.3990 1.420486 413.8811 0.8498990 414.3632 0.1441420 414.8453 0.3243480 415.3274 0.6053240 415.8095 0.5188370 416.2917 0.3567580 416.7738 1.563927 417.2559 2.524773 417.7380 3.112549 418.2201 3.383736 418.7022 3.311226 419.1844 2.925598 419.6665 2.503967 420.1486 2.128151 420.6307 1.771675 421.1128 1.349220 421.5949 0.8280180 422.0771 0.4152760 422.5592 0.1144870 423.0413 6.9430000E-03 423.5234 0.2982640 424.0055 1.013817 424.4876 1.764336 424.9698 2.317093 425.4519 2.643295 425.9340 2.764046 426.4161 2.332443 426.8982 1.943886 427.3803 2.078758 427.8625 2.548889 428.3446 2.939926 428.8267 3.086014 429.3088 3.163162 429.7909 3.519730 430.2730 4.515106 430.7552 4.929398 431.2373 4.178986 431.7194 3.277092 432.2015 3.115913 432.6836 3.593781 433.1657 3.849678 433.6479 3.123390 434.1300 1.535843 434.6121 0.6975170 435.0942 0.9422530 435.5763 1.523354 436.0584 2.959259 436.5406 4.434433 437.0227 4.923889 437.5048 4.104492 437.9869 2.667221 438.4690 1.587463 438.9511 0.7985690 439.4333 0.5698320 439.9154 1.627617 440.3975 2.559822 440.8796 2.615540 441.3617 1.955582 441.8438 1.402344 442.3260 1.583237 442.8081 2.204514 443.2902 2.243149 443.7723 1.464325 444.2544 0.6785350 444.7365 3.1440999E-02 445.2187 0.5169600 445.7008 0.5595170 446.1829 0.1018370 446.6650 0.5527730 447.1471 1.351036 447.6292 2.187210 448.1114 2.345566 448.5935 1.290833 449.0756 0.3892590 449.5577 1.252701 450.0398 3.278458 450.5219 4.664078 451.0041 4.684631 451.4862 4.036339 451.9683 3.251991 452.4504 2.349014 452.9325 1.378029 453.4146 0.2427520 453.8968 0.7990490 454.3789 1.086250 454.8610 0.4342880 455.3431 0.1803130 455.8252 0.5822140 456.3073 0.8138500 456.7895 0.8279500 457.2716 0.6564560 457.7537 0.5888060 458.2358 0.9291230 458.7179 1.675636 459.2000 2.008858 459.6822 1.657501 460.1643 1.281319 460.6464 1.052444 461.1285 0.9127350 461.6106 0.7231750 462.0927 0.4400250 462.5748 0.2234800 463.0569 0.4113620 463.5391 1.331406 464.0212 1.743835 464.5033 1.065018 464.9854 0.4544980 465.4675 0.5737230 465.9496 1.224960 466.4318 1.818420 466.9139 1.991096 467.3960 1.821831 467.8781 1.502396 468.3602 0.9082110 468.8423 0.5173870 469.3245 0.6447220 469.8066 0.8333740 470.2887 0.6062850 470.7708 7.9346001E-02 471.2529 0.4437100 471.7350 0.4938510 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