#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:47:30 +0300 (Thu, 07 Jun 2018) $ #$Revision: 969 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000429.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_1000429 loop_ _publ_author_name 'Dickens, B.' 'Bowen, J. S.' _publ_section_title ; The crystal structure of BaCa(CO3)2 (barytocalcite) Locality: Cumberland, England ; _journal_name_full ;Journal of Research of the National Bureau of Standards - Physics and Chemistry ; _journal_page_first 197 _journal_page_last 203 _journal_volume 75 _journal_year 1971 _chemical_compound_source R120099 _chemical_formula_sum 'C2 Ba Ca O6' _chemical_name_mineral Barytocalcite _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 106.05 _cell_angle_gamma 90 _cell_length_a 8.092 _cell_length_b 5.2344 _cell_length_c 6.544 _cell_volume 266.378 _exptl_crystal_density_diffrn 3.708 _cod_original_formula_sum 'Ba Ca C2 O6' _cod_database_code 9013465 _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 R120099.rod _rod_data_source.block 3500000 _rod_database.code 1000429 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 9013465 COD http://www.crystallography.net/cod/9013465.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 182.5765 0.9801640 183.0586 1.451157 183.5407 5.324554 184.0228 9.525604 184.5049 13.80246 184.9871 18.21957 185.4692 22.39615 185.9513 26.49936 186.4334 31.21725 186.9155 37.19824 187.3976 44.07849 187.8798 50.91772 188.3619 57.62250 188.8440 64.26791 189.3261 70.55112 189.8082 76.58600 190.2903 83.02060 190.7725 90.05798 191.2546 97.82117 191.7367 106.2437 192.2188 115.3105 192.7009 125.0992 193.1830 135.5584 193.6652 146.6224 194.1473 158.3339 194.6294 170.5151 195.1115 183.1830 195.5936 196.7378 196.0757 211.2812 196.5579 226.5427 197.0400 242.2836 197.5221 258.5836 198.0042 274.4581 198.4863 290.1350 198.9684 305.5786 199.4506 318.4610 199.9327 328.5452 200.4148 335.9777 200.8969 341.6072 201.3790 346.0754 201.8611 345.8580 202.3433 338.0925 202.8254 322.3098 203.3075 304.8076 203.7896 286.0188 204.2717 266.0121 204.7538 244.3823 205.2360 220.2542 205.7181 197.6356 206.2002 178.9889 206.6823 164.6279 207.1644 152.0007 207.6465 140.8172 208.1287 131.2747 208.6108 123.8199 209.0929 118.6890 209.5750 114.9203 210.0571 111.9515 210.5392 109.6987 211.0214 108.5284 211.5035 108.4409 211.9856 109.4678 212.4677 111.8920 212.9498 116.0903 213.4319 120.8860 213.9140 125.4923 214.3962 129.5753 214.8783 134.7606 215.3604 141.3197 215.8425 149.0638 216.3246 156.9218 216.8067 164.8474 217.2889 173.1022 217.7710 181.6942 218.2531 190.1339 218.7352 200.6049 219.2173 214.2118 219.6994 230.1502 220.1816 243.7054 220.6637 253.9343 221.1458 263.7678 221.6279 275.4773 222.1100 291.3047 222.5921 303.3023 223.0743 310.5522 223.5564 313.5258 224.0385 314.8018 224.5206 315.1130 225.0027 312.6450 225.4848 305.9658 225.9670 293.8164 226.4491 280.6558 226.9312 266.5986 227.4133 251.7966 227.8954 236.0031 228.3775 218.8047 228.8597 201.6723 229.3418 185.5753 229.8239 170.3504 230.3060 156.5817 230.7881 144.5233 231.2702 133.9596 231.7524 124.4446 232.2345 116.1924 232.7166 108.8735 233.1987 102.4894 233.6808 97.71524 234.1629 92.54160 234.6451 86.26471 235.1272 79.37234 235.6093 74.01385 236.0914 71.16138 236.5735 68.50790 237.0556 64.62775 237.5378 58.44922 238.0199 53.39584 238.5020 48.93655 238.9841 45.73267 239.4662 43.23950 239.9483 41.66943 240.4305 40.60104 240.9126 39.77734 241.3947 39.12491 241.8768 38.83722 242.3589 38.93494 242.8410 39.39636 243.3232 40.15582 243.8053 41.15182 244.2874 42.51917 244.7695 44.26074 245.2516 46.18768 245.7337 48.92545 246.2159 52.71469 246.6980 57.29926 247.1801 61.78067 247.6622 66.03418 248.1443 70.41754 248.6264 75.07605 249.1086 80.17172 249.5907 85.16254 250.0728 89.77682 250.5549 94.35590 251.0370 99.84564 251.5191 106.5777 252.0013 113.7236 252.4834 120.9204 252.9655 127.7166 253.4476 135.5791 253.9297 144.6512 254.4118 154.7126 254.8940 165.5358 255.3761 177.3078 255.8582 189.5587 256.3403 202.0074 256.8224 214.5084 257.3046 227.6291 257.7867 241.6898 258.2688 256.0233 258.7509 269.2825 259.2330 281.1714 259.7151 292.3234 260.1973 303.5843 260.6794 315.7363 261.1615 323.7696 261.6436 327.7136 262.1257 327.4838 262.6078 322.5557 263.0900 312.2405 263.5721 298.9954 264.0542 283.1774 264.5363 264.0512 265.0184 246.2907 265.5005 229.5532 265.9827 214.0963 266.4648 199.9314 266.9469 187.0983 267.4290 175.7772 267.9111 166.2071 268.3932 158.5418 268.8754 151.1160 269.3575 143.7372 269.8396 136.6585 270.3217 130.5976 270.8038 126.0114 271.2859 120.7342 271.7681 114.0283 272.2502 105.9742 272.7323 98.03903 273.2144 90.22458 273.6965 82.77023 274.1786 76.11566 274.6608 70.32892 275.1429 64.55603 275.6250 58.40469 276.1071 52.05936 276.5892 46.68359 277.0714 42.70367 277.5535 38.98325 278.0356 34.20929 278.5177 28.18161 278.9998 22.97382 279.4819 19.17172 279.9641 16.47610 280.4462 13.89575 280.9283 11.38730 281.4104 8.948730 281.8925 6.528198 282.3746 4.140442 282.8568 1.845642 283.3389 0.5676570 283.8210 2.722260 284.3031 3.206604 284.7852 1.829315 285.2673 0.3907170 285.7495 0.3029480 286.2316 1.434418 286.7137 2.333740 287.1958 2.918213 287.6779 3.065155 288.1600 2.282318 288.6422 0.5671080 289.1243 1.077850 289.6064 1.906799 290.0885 2.072449 290.5706 2.301575 291.0527 2.624115 291.5349 3.152039 292.0170 4.340118 292.4991 6.096588 292.9812 7.408539 293.4633 7.243896 293.9454 6.149231 294.4276 6.026398 294.9097 7.152435 295.3918 8.544800 295.8739 8.762268 296.3560 8.068329 296.8381 7.673065 297.3203 8.234558 297.8024 9.502563 298.2845 11.13718 298.7666 13.19296 299.2487 15.10300 299.7308 15.90012 300.2130 16.04050 300.6951 16.84537 301.1772 19.33463 301.6593 22.53082 302.1414 24.94870 302.6235 26.59299 303.1057 28.32147 303.5878 30.97769 304.0699 34.19995 304.5520 37.27734 305.0341 39.89325 305.5162 42.34763 305.9984 45.10580 306.4805 48.07858 306.9626 50.78412 307.4447 53.03015 307.9268 54.73993 308.4089 55.73749 308.8911 55.81384 309.3732 55.45670 309.8553 55.12851 310.3374 54.72256 310.8195 53.83734 311.3016 52.21713 311.7838 50.05560 312.2659 47.47360 312.7480 44.43024 313.2301 41.12125 313.7122 37.47745 314.1943 33.60529 314.6765 29.82162 315.1586 25.89059 315.6407 22.35196 316.1228 19.69455 316.6049 18.27542 317.0870 16.61050 317.5692 13.76569 318.0513 10.36472 318.5334 7.304962 319.0155 4.609680 319.4976 2.523895 319.9797 1.448975 320.4619 1.510376 320.9440 1.271484 321.4261 0.1730040 321.9082 1.897705 322.3903 3.017426 322.8724 2.895447 323.3546 2.608765 323.8367 2.174744 324.3188 1.635254 324.8009 1.788544 325.2830 3.603790 325.7651 5.625366 326.2473 6.902069 326.7294 6.639496 327.2115 6.434738 327.6936 6.458237 328.1757 6.654449 328.6578 6.789139 329.1400 6.933517 329.6221 6.948074 330.1042 6.770767 330.5863 6.290741 331.0684 5.787872 331.5505 5.315292 332.0327 4.818100 332.5148 4.122025 332.9969 2.848724 333.4790 1.913345 333.9611 1.744003 334.4432 2.655029 334.9254 3.050659 335.4075 2.707230 335.8896 2.050507 336.3717 1.710205 336.8538 1.937439 337.3359 1.863251 337.8180 1.086609 338.3001 0.3742220 338.7823 1.230591 339.2644 1.323776 339.7465 1.136017 340.2286 1.079742 340.7107 1.157272 341.1928 1.442749 341.6750 2.091202 342.1571 2.920395 342.6392 3.080627 343.1213 2.468018 343.6034 1.707779 344.0855 1.186249 344.5677 0.9039150 345.0498 0.7335360 345.5319 0.6282810 346.0140 0.7285460 346.4961 1.398193 346.9782 2.598343 347.4604 3.790344 347.9425 4.819839 348.4246 5.626816 348.9067 5.792755 349.3888 5.175629 349.8709 4.510406 350.3531 4.821609 350.8352 5.882309 351.3173 6.849991 351.7994 7.289948 352.2815 7.439011 352.7636 7.571136 353.2458 7.679749 353.7279 8.045227 354.2100 9.332870 354.6921 10.98297 355.1742 11.99216 355.6563 11.68584 356.1385 11.00891 356.6206 10.86607 357.1027 11.15721 357.5848 11.39775 358.0669 11.05659 358.5490 10.64754 359.0312 10.70801 359.5133 11.52654 359.9954 12.40585 360.4775 12.90016 360.9596 13.16679 361.4417 13.53166 361.9239 14.37109 362.4060 15.16983 362.8881 15.65703 363.3702 15.79164 363.8523 15.68396 364.3344 14.84123 364.8166 13.95125 365.2987 13.80255 365.7808 15.36981 366.2629 16.91711 366.7450 18.02184 367.2271 18.67082 367.7093 19.11488 368.1914 19.53816 368.6735 19.66423 369.1556 19.29878 369.6377 17.47548 370.1198 16.38290 370.6020 16.44035 371.0841 17.33159 371.5662 17.89439 372.0483 17.69243 372.5304 17.68602 373.0125 18.38483 373.4947 20.27483 373.9768 21.44121 374.4589 21.77171 374.9410 21.48505 375.4231 20.77629 375.9052 19.31735 376.3874 18.36728 376.8695 18.44238 377.3516 19.51631 377.8337 20.40616 378.3158 21.15599 378.7979 21.66295 379.2801 21.71719 379.7622 21.25163 380.2443 20.74664 380.7264 20.29997 381.2085 19.97203 381.6906 19.90871 382.1728 20.10703 382.6549 20.44359 383.1370 20.86159 383.6191 21.27902 384.1012 21.48155 384.5833 21.53026 385.0655 21.43269 385.5476 21.10168 386.0297 20.58751 386.5118 20.12045 386.9939 20.10936 387.4760 20.09543 387.9582 19.19542 388.4403 17.40352 388.9224 15.78537 389.4045 15.21336 389.8866 15.35580 390.3687 15.81181 390.8509 17.01428 391.3330 17.92096 391.8151 17.39496 392.2972 15.72394 392.7793 14.37750 393.2614 14.25211 393.7436 14.69759 394.2257 15.31152 394.7078 16.18152 395.1899 16.70706 395.6720 16.56335 396.1541 16.04657 396.6363 15.52328 397.1184 14.94502 397.6005 14.41077 398.0826 13.98106 398.5647 13.67767 399.0468 13.38895 399.5290 13.14207 400.0111 12.92293 400.4932 12.67377 400.9753 12.14392 401.4574 11.84325 401.9395 12.05724 402.4217 12.61127 402.9038 12.52724 403.3859 11.22903 403.8680 10.16168 404.3501 10.20612 404.8322 11.90039 405.3144 12.84056 405.7965 12.73172 406.2786 12.16544 406.7607 12.14172 407.2428 12.77158 407.7249 13.21780 408.2071 13.23784 408.6892 12.89534 409.1713 12.10832 409.6534 10.72896 410.1355 9.640060 410.6176 9.804291 411.0998 11.03683 411.5819 12.37730 412.0640 13.83922 412.5461 15.04868 413.0282 15.31270 413.5103 14.70009 413.9925 13.75760 414.4746 12.50528 414.9567 11.23724 415.4388 10.38344 415.9209 9.959778 416.4030 9.937698 416.8852 10.77928 417.3673 11.95361 417.8494 12.57498 418.3315 12.02484 418.8136 11.04173 419.2957 9.913254 419.7779 8.703690 420.2600 7.702744 420.7421 6.988846 421.2242 6.569931 421.7063 6.490433 422.1884 6.909134 422.6706 7.350250 423.1527 7.560883 423.6348 7.776184 424.1169 8.368591 424.5990 10.39154 425.0811 11.84009 425.5633 11.78461 426.0454 9.896957 426.5275 8.875290 427.0096 9.321930 427.4917 10.12740 427.9738 10.39548 428.4560 9.940704 428.9381 9.351852 429.4202 8.547211 429.9023 7.667679 430.3844 7.275757 430.8665 7.555695 431.3487 7.838470 431.8308 7.758026 432.3129 7.294769 432.7950 6.735687 433.2771 5.980377 433.7592 5.408539 434.2414 5.838623 434.7235 7.161316 435.2056 7.886719 435.6877 7.277863 436.1698 5.965332 436.6519 5.326172 437.1341 5.323792 437.6162 5.318512 438.0983 4.640015 438.5804 3.693787 439.0625 3.239532 439.5446 3.511719 440.0268 3.926514 440.5089 3.731506 440.9910 3.304016 441.4731 3.406647 441.9552 4.966187 442.4373 6.702637 442.9195 7.943939 443.4016 8.652344 443.8837 8.802551 444.3658 7.966064 444.8479 6.802887 445.3300 5.803436 445.8122 4.863495 446.2943 4.351166 446.7764 4.371613 447.2585 4.862976 447.7406 5.661835 448.2227 7.855652 448.7049 9.252625 449.1870 8.956543 449.6691 6.570404 450.1512 4.954498 450.6333 4.361786 451.1154 4.271484 451.5976 4.219543 452.0797 4.189331 452.5618 4.276001 453.0439 4.579590 453.5260 4.968079 454.0081 4.997040 454.4903 4.614899 454.9724 4.216827 455.4545 4.118378 455.9366 4.243073 456.4187 3.921143 456.9008 3.037811 457.3830 2.217499 457.8651 2.359100 458.3472 3.199066 458.8293 3.875061 459.3114 4.061737 459.7935 4.077667 460.2757 4.332825 460.7578 4.741577 461.2399 5.021027 461.7220 5.016144 462.2041 4.871643 462.6862 4.813293 463.1684 4.990967 463.6505 4.757477 464.1326 2.951294 464.6147 0.8405150 465.0968 5.3344999E-02 465.5789 3.036041 466.0611 5.405914 466.5432 5.423126 467.0253 3.310944 467.5074 1.889282 467.9895 2.058624 468.4716 2.533081 468.9538 2.724640 469.4359 2.531097 469.9180 2.239960 470.4001 1.757751 470.8822 1.235016 471.3643 0.8597410 471.8465 0.5677490 472.3286 0.6264340 472.8107 1.260223 473.2928 2.305603 473.7749 2.851776 474.2570 2.837585 474.7392 2.622162 475.2213 2.418854 475.7034 2.227142 476.1855 2.042358 476.6676 1.838806 477.1497 1.736237 477.6319 1.913330 478.1140 2.327667 478.5961 2.836731 479.0782 3.804688 479.5603 4.580536 480.0424 3.991333 480.5246 2.220825 481.0067 0.9453130 481.4888 2.040527 481.9709 3.654541 482.4530 3.950073 482.9352 1.839172 483.4173 0.2247010 483.8994 0.8680730 484.3815 2.591248 484.8636 3.592163 485.3457 2.719147 485.8279 1.845276 486.3100 1.494080 486.7921 1.680817 487.2742 1.797668 487.7563 1.805389 488.2384 1.727905 488.7206 1.591370 489.2027 1.281860 489.6848 1.267426 490.1669 1.698547 490.6490 2.272522 491.1311 2.538574 491.6133 2.481506 492.0954 2.187653 492.5775 1.552460 493.0596 0.7287900 493.5417 0.2289730 494.0238 4.2266998E-02 494.5060 0.2763670 494.9881 1.525635 495.4702 3.223633 495.9523 3.800201 496.4344 2.835999 496.9165 1.688507 497.3987 1.940582 497.8808 2.964264 498.3629 3.564331 498.8450 2.630707 499.3271 1.636230 499.8092 1.870239 500.2914 3.054688 500.7735 3.603394 501.2556 2.007843 501.7377 0.2599490 502.2198 0.3724370 502.7019 0.8063660 503.1841 1.720947 503.6662 1.615173 504.1483 1.255249 504.6304 1.603668 505.1125 3.789215 505.5946 4.803223 506.0768 3.716095 506.5589 1.037933 507.0410 0.5417180 507.5231 0.7775570 508.0052 0.6080320 508.4873 0.4921260 508.9695 0.4362490 509.4516 0.1646120 509.9337 0.3731690 510.4158 0.9108580 510.8979 1.066010 511.3800 0.9300840 511.8622 0.9173280 512.3443 1.191498 512.8264 1.560516 513.3085 1.781158 513.7906 1.883423 514.2728 1.973267 514.7549 2.490753 515.2370 2.776062 515.7191 1.996613 516.2012 2.6642000E-02 516.6833 1.575897 517.1655 2.174713 517.6476 1.992340 518.1297 1.292908 518.6118 0.9164430 519.0939 2.249939 519.5760 1.663940 520.0582 2.7130000E-02 520.5403 0.8529970 521.0224 0.1174620 521.5045 0.5119320 521.9866 0.4224850 522.4688 0.3943180 522.9509 0.3292240 523.4330 1.021210 523.9151 2.367767 524.3972 2.578705 524.8793 1.619873 525.3615 0.9703060 525.8436 0.7813110 526.3257 0.8858640 526.8078 1.084412 527.2899 1.368042 527.7720 1.717255 528.2542 2.293121 528.7363 2.788116 529.2184 2.652954 529.7005 1.999695 530.1826 1.428528 530.6647 1.472504 531.1469 1.666748 531.6290 1.516541 532.1111 0.8301390 532.5932 0.4318240 533.0753 0.9325870 533.5574 1.765930 534.0396 2.332947 534.5217 2.472198 535.0038 2.425018 535.4859 2.196991 535.9680 1.809631 536.4501 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