#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:52:32 +0300 (Thu, 07 Jun 2018) $ #$Revision: 981 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000439.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_1000439 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 R050288 _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 R050288.rod _rod_data_source.block 3500000 _rod_database.code 1000439 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 123.6911 0.0000000E+00 124.1732 11.87817 124.6553 2.583008 125.1375 4.739502 125.6196 0.5139160 126.1017 13.27637 126.5838 37.10669 127.0659 68.53687 127.5480 104.7407 128.0302 146.5015 128.5123 190.1978 128.9944 233.1033 129.4765 274.6333 129.9586 310.7869 130.4407 339.2788 130.9229 360.0315 131.4050 372.6128 131.8871 374.3936 132.3692 369.2039 132.8513 363.2600 133.3334 350.8357 133.8156 325.6833 134.2977 295.2725 134.7798 271.3765 135.2619 252.6272 135.7440 239.7356 136.2261 231.6194 136.7083 223.5601 137.1904 215.4004 137.6725 208.1267 138.1546 203.4539 138.6367 202.1055 139.1188 199.6614 139.6010 194.3936 140.0831 186.2490 140.5652 181.0134 141.0473 178.5540 141.5294 179.0752 142.0115 183.1887 142.4937 192.5884 142.9758 201.6541 143.4579 208.5618 143.9400 212.2844 144.4221 217.7397 144.9042 224.4380 145.3864 232.9214 145.8685 243.5623 146.3506 255.4116 146.8327 270.6790 147.3148 290.6516 147.7969 316.8105 148.2791 343.8140 148.7612 371.9451 149.2433 400.7532 149.7254 429.8955 150.2075 457.1714 150.6896 486.5251 151.1718 519.4600 151.6539 563.3792 152.1360 600.3652 152.6181 627.7480 153.1002 647.6113 153.5823 666.2139 154.0645 690.6216 154.5466 709.4978 155.0287 717.4795 155.5108 706.3347 155.9929 693.8726 156.4750 680.6648 156.9572 667.4951 157.4393 657.8369 157.9214 653.1987 158.4035 651.7407 158.8856 652.3125 159.3677 654.1187 159.8499 658.5183 160.3320 664.9834 160.8141 673.8076 161.2962 687.2168 161.7783 706.4722 162.2604 730.2876 162.7426 757.5996 163.2247 796.6084 163.7068 831.6599 164.1889 855.0286 164.6710 866.9287 165.1531 875.0959 165.6353 885.5913 166.1174 893.5239 166.5995 893.6221 167.0816 880.7285 167.5637 862.1021 168.0458 841.1150 168.5280 817.2922 169.0101 792.1409 169.4922 769.6558 169.9743 746.0654 170.4564 715.9800 170.9385 672.6765 171.4207 624.6274 171.9028 578.7749 172.3849 535.6147 172.8670 493.4346 173.3491 449.7737 173.8312 405.9526 174.3134 364.3481 174.7955 328.3157 175.2776 294.4253 175.7597 257.2410 176.2418 215.5137 176.7239 177.1860 177.2061 149.6836 177.6882 130.8799 178.1703 115.2754 178.6524 98.70459 179.1345 83.84473 179.6166 76.24756 180.0988 76.98730 180.5809 81.08545 181.0630 78.39453 181.5451 68.85400 182.0272 68.55420 182.5093 92.00781 182.9915 129.4697 183.4736 156.8711 183.9557 172.1938 184.4378 179.2778 184.9199 178.9326 185.4020 172.5430 185.8842 171.4585 186.3663 184.6528 186.8484 208.7534 187.3305 230.5562 187.8126 248.8833 188.2947 266.0952 188.7769 285.3032 189.2590 306.5493 189.7411 330.4937 190.2232 358.4043 190.7053 389.8115 191.1874 421.4277 191.6696 451.9121 192.1517 485.4565 192.6338 530.8477 193.1159 588.3130 193.5980 651.3711 194.0801 718.5933 194.5623 789.1743 195.0444 855.2529 195.5265 912.9443 196.0086 969.3662 196.4907 1041.245 196.9728 1129.942 197.4550 1222.193 197.9371 1310.606 198.4192 1395.125 198.9013 1481.588 199.3834 1576.283 199.8655 1667.000 200.3477 1728.057 200.8298 1759.621 201.3119 1758.756 201.7940 1721.473 202.2761 1646.573 202.7582 1548.715 203.2404 1426.174 203.7225 1283.860 204.2046 1130.399 204.6867 960.6787 205.1688 796.7920 205.6509 652.8159 206.1331 528.4106 206.6152 421.3257 207.0973 333.1123 207.5794 261.1274 208.0615 197.6006 208.5436 142.3877 209.0258 95.75830 209.5079 59.09473 209.9900 33.69141 210.4721 12.19922 210.9542 6.492188 211.4363 21.54443 211.9185 29.33936 212.4006 27.98682 212.8827 23.50488 213.3648 20.00098 213.8469 18.46045 214.3290 14.35352 214.8112 8.267578 215.2933 0.7236330 215.7754 16.97559 216.2575 42.26758 216.7396 71.50098 217.2217 101.5620 217.7038 131.9312 218.1860 164.4824 218.6681 199.7847 219.1502 237.0605 219.6323 272.7759 220.1144 305.4927 220.5965 338.6016 221.0787 374.0938 221.5608 413.4492 222.0429 451.4316 222.5250 489.1982 223.0071 525.3867 223.4892 553.6528 223.9714 576.8252 224.4535 587.9985 224.9356 582.8652 225.4177 557.1313 225.8998 525.5459 226.3819 487.2100 226.8641 443.0571 227.3462 397.6895 227.8283 348.5664 228.3104 302.4858 228.7925 264.1128 229.2746 237.2056 229.7568 208.0928 230.2389 173.8398 230.7210 137.1602 231.2031 107.6748 231.6852 86.91016 232.1673 71.01221 232.6495 58.95801 233.1316 53.52393 233.6137 45.45801 234.0958 32.69092 234.5779 17.61133 235.0600 7.346191 235.5422 4.395508 236.0243 2.595215 236.5064 1.492188 236.9885 12.19434 237.4706 15.22803 237.9527 7.661133 238.4349 6.779785 238.9170 18.57080 239.3991 25.38086 239.8812 33.03809 240.3633 43.60352 240.8454 55.93164 241.3276 73.86963 241.8097 97.20703 242.2918 125.9429 242.7739 160.7266 243.2560 206.0439 243.7381 250.3389 244.2203 288.1792 244.7024 314.8193 245.1845 348.9170 245.6666 394.6650 246.1487 445.9038 246.6308 491.0264 247.1130 524.4858 247.5951 561.1265 248.0772 606.5479 248.5593 664.0156 249.0414 718.6738 249.5235 767.1709 250.0057 814.8262 250.4878 871.7759 250.9699 941.3687 251.4520 1014.376 251.9341 1085.291 252.4162 1151.056 252.8984 1231.611 253.3805 1329.124 253.8626 1440.718 254.3447 1558.839 254.8268 1683.853 255.3089 1818.118 255.7911 1960.858 256.2732 2112.629 256.7553 2274.726 257.2374 2453.246 257.7195 2636.829 258.2017 2813.678 258.6838 2989.635 259.1659 3150.914 259.6480 3302.773 260.1301 3445.649 260.6122 3535.524 261.0944 3574.562 261.5765 3557.949 262.0586 3476.783 262.5407 3320.496 263.0228 3129.854 263.5049 2908.262 263.9871 2655.152 264.4692 2404.496 264.9513 2148.536 265.4334 1903.068 265.9155 1676.531 266.3976 1472.143 266.8798 1289.446 267.3619 1132.568 267.8440 998.7935 268.3261 876.6699 268.8082 767.1338 269.2903 668.5532 269.7725 581.0034 270.2546 506.2422 270.7367 438.2715 271.2188 376.5654 271.7009 321.7334 272.1830 275.8145 272.6652 240.1528 273.1473 210.6865 273.6294 185.6255 274.1115 166.0923 274.5936 144.5781 275.0757 119.7061 275.5579 93.23975 276.0400 70.70947 276.5221 51.90283 277.0042 36.32568 277.4863 24.02441 277.9684 14.99756 278.4506 8.832520 278.9327 6.091309 279.4148 4.993652 279.8969 1.040039 280.3790 6.184082 280.8611 12.34033 281.3433 14.12012 281.8254 11.56982 282.3075 12.03369 282.7896 17.20215 283.2717 22.52148 283.7538 19.23486 284.2360 6.813477 284.7181 4.375488 285.2002 7.392090 285.6823 3.670410 286.1644 6.810059 286.6465 17.60205 287.1287 32.15674 287.6108 47.84668 288.0929 64.28174 288.5750 75.34473 289.0571 75.96533 289.5392 69.46484 290.0214 69.34912 290.5035 76.27832 290.9856 84.66553 291.4677 90.05811 291.9498 92.31152 292.4319 90.13086 292.9141 81.08154 293.3962 68.54053 293.8783 61.52832 294.3604 60.13867 294.8425 57.82373 295.3246 47.48145 295.8068 31.67090 296.2889 18.37549 296.7710 9.552734 297.2531 3.937500 297.7352 4.1503999E-02 298.2173 2.226563 298.6995 3.658203 299.1816 5.053223 299.6637 6.100586 300.1458 6.229492 300.6279 5.267090 301.1100 3.388672 301.5922 1.308105 302.0743 1.206543 302.5564 5.140137 303.0385 12.73682 303.5206 21.47705 304.0027 27.61572 304.4849 30.06982 304.9670 31.90234 305.4491 36.85596 305.9312 43.49609 306.4133 48.41016 306.8954 49.68604 307.3776 48.59766 307.8597 45.45020 308.3418 40.13086 308.8239 36.21289 309.3060 37.18555 309.7881 41.30811 310.2703 45.64990 310.7524 52.24658 311.2345 56.41797 311.7166 52.91748 312.1987 42.00293 312.6808 31.87451 313.1630 27.10742 313.6451 25.46436 314.1272 24.56738 314.6093 25.94629 315.0914 25.55225 315.5735 18.73096 316.0557 7.077148 316.5378 0.6381840 317.0199 3.080566 317.5020 10.05029 317.9841 14.54785 318.4662 14.76514 318.9484 12.66504 319.4305 8.174805 319.9126 1.850098 320.3947 4.931152 320.8768 14.35107 321.3589 22.14111 321.8411 26.05420 322.3232 24.98438 322.8053 22.12744 323.2874 16.36621 323.7695 9.465820 324.2516 4.248047 324.7338 0.2397460 325.2159 1.695313 325.6980 2.253418 326.1801 14.00098 326.6622 20.87158 327.1443 18.85645 327.6265 12.93457 328.1086 8.083496 328.5907 4.936523 329.0728 2.301270 329.5549 0.2177730 330.0370 1.346191 330.5192 3.569824 331.0013 8.760254 331.4834 12.72266 331.9655 12.14600 332.4476 1.752441 332.9297 3.954590 333.4119 1.770020 333.8940 6.214844 334.3761 10.41553 334.8582 7.906738 335.3403 5.869629 335.8224 8.373047 336.3046 17.62646 336.7867 24.81836 337.2688 30.06934 337.7509 32.97412 338.2330 31.84082 338.7151 24.87402 339.1973 19.65625 339.6794 20.72607 340.1615 28.47949 340.6436 29.88574 341.1257 23.28223 341.6078 14.35840 342.0899 10.57812 342.5721 12.20459 343.0542 13.77051 343.5363 13.12451 344.0184 11.29785 344.5005 13.00195 344.9826 18.45557 345.4648 25.71631 345.9469 34.67529 346.4290 44.76318 346.9111 49.81885 347.3932 47.13623 347.8753 40.89795 348.3575 39.18994 348.8396 41.53076 349.3217 44.14648 349.8038 43.58594 350.2859 41.34912 350.7680 40.95996 351.2502 42.66016 351.7323 46.55273 352.2144 54.54980 352.6965 65.31250 353.1786 74.38818 353.6607 79.50244 354.1429 81.83496 354.6250 82.89941 355.1071 82.84131 355.5892 80.99316 356.0713 74.21338 356.5534 66.09326 357.0356 61.91064 357.5177 69.06104 357.9998 76.36572 358.4819 73.26660 358.9640 61.83984 359.4461 53.44629 359.9283 55.44971 360.4104 62.22021 360.8925 69.20557 361.3746 75.90869 361.8567 81.61475 362.3388 85.71484 362.8210 88.46631 363.3031 90.75781 363.7852 90.42578 364.2673 91.49902 364.7494 97.03467 365.2315 109.6084 365.7137 118.2656 366.1958 118.5781 366.6779 114.5337 367.1600 110.8618 367.6421 106.6421 368.1242 104.3970 368.6064 105.6460 369.0885 110.6309 369.5706 113.6875 370.0527 115.2021 370.5348 114.6899 371.0169 111.6294 371.4991 103.6221 371.9812 97.09131 372.4633 92.15771 372.9454 89.06836 373.4275 89.13818 373.9096 94.85303 374.3918 98.96973 374.8739 97.26172 375.3560 87.02979 375.8381 84.25000 376.3202 91.12305 376.8023 102.2510 377.2845 109.5762 377.7666 112.3945 378.2487 113.1885 378.7308 111.3823 379.2129 107.7876 379.6950 108.5522 380.1772 114.9927 380.6593 121.1226 381.1414 120.8164 381.6235 114.8086 382.1056 109.2021 382.5877 104.4297 383.0699 101.2490 383.5520 102.1382 384.0341 106.3442 384.5162 110.1802 384.9983 113.1353 385.4804 114.6299 385.9626 112.1592 386.4447 104.7847 386.9268 96.40967 387.4089 89.94434 387.8910 85.44873 388.3731 83.16602 388.8553 84.27441 389.3374 86.92529 389.8195 89.68604 390.3016 91.86475 390.7837 92.92627 391.2658 92.39697 391.7480 91.40820 392.2301 90.54688 392.7122 89.73389 393.1943 88.93408 393.6764 88.99951 394.1585 89.75488 394.6407 89.48779 395.1228 88.37988 395.6049 85.50000 396.0870 79.27148 396.5691 67.10400 397.0512 58.96045 397.5334 59.10791 398.0155 64.08154 398.4976 68.91162 398.9797 72.83887 399.4618 76.29932 399.9439 79.64502 400.4261 82.99902 400.9082 85.24854 401.3903 85.76660 401.8724 85.38623 402.3545 85.02490 402.8366 85.90479 403.3188 84.25000 403.8009 79.05859 404.2830 71.53223 404.7651 63.66113 405.2472 53.60547 405.7293 48.00488 406.2115 52.03174 406.6936 66.16650 407.1757 73.32422 407.6578 72.14355 408.1399 67.53320 408.6220 65.68799 409.1042 66.58105 409.5863 65.36182 410.0684 59.85205 410.5505 52.25830 411.0326 47.35889 411.5147 45.11475 411.9969 45.13281 412.4790 48.64551 412.9611 54.19873 413.4432 57.58447 413.9253 57.64014 414.4074 58.09277 414.8896 65.75391 415.3717 77.38184 415.8538 84.71533 416.3359 79.29883 416.8180 70.24609 417.3001 65.30908 417.7823 64.85840 418.2644 66.78076 418.7465 74.28369 419.2286 81.52490 419.7107 82.11768 420.1928 66.11572 420.6750 54.36816 421.1571 59.70850 421.6392 75.62549 422.1213 85.12939 422.6034 77.71045 423.0855 68.16846 423.5677 63.05176 424.0498 64.94092 424.5319 64.06055 425.0140 56.22900 425.4961 47.14648 425.9782 42.71582 426.4604 47.65088 426.9425 50.41016 427.4246 47.12402 427.9067 39.60400 428.3888 41.26416 428.8709 57.92773 429.3531 73.43213 429.8352 78.02344 430.3173 69.07910 430.7994 61.55225 431.2815 55.79834 431.7636 51.53369 432.2458 48.56396 432.7279 46.83740 433.2100 44.55859 433.6921 40.09180 434.1742 34.84277 434.6563 34.47607 435.1385 39.15576 435.6206 44.14990 436.1027 45.98975 436.5848 45.04980 437.0669 42.33301 437.5490 38.07373 438.0312 32.28955 438.5133 22.42090 438.9954 10.74609 439.4775 3.496582 439.9596 7.114746 440.4417 14.68262 440.9239 20.61914 441.4060 24.67041 441.8881 27.45850 442.3702 28.74561 442.8523 29.18896 443.3344 29.55713 443.8166 31.99902 444.2987 31.98486 444.7808 25.32520 445.2629 14.69580 445.7450 8.006836 446.2271 10.53076 446.7093 13.87061 447.1914 14.02881 447.6735 8.518555 448.1556 7.801758 448.6377 14.86084 449.1198 24.59619 449.6020 31.90479 450.0841 35.18262 450.5662 38.99512 451.0483 44.69043 451.5304 51.41406 452.0125 55.20898 452.4947 55.43896 452.9768 55.18555 453.4589 56.65479 453.9410 59.81934 454.4231 62.61133 454.9052 65.91699 455.3874 65.92822 455.8695 53.96729 456.3516 32.14941 456.8337 16.68359 457.3158 14.93848 457.7979 20.72021 458.2801 24.07812 458.7622 25.11426 459.2443 24.79248 459.7264 22.38135 460.2085 19.63867 460.6906 19.49902 461.1728 23.22900 461.6549 25.93262 462.1370 22.04785 462.6191 15.24707 463.1012 10.82129 463.5833 12.09717 464.0655 14.95020 464.5476 18.06055 465.0297 21.18701 465.5118 23.87256 465.9939 25.71191 466.4760 27.16895 466.9582 28.33887 467.4403 29.98682 467.9224 28.82178 468.4045 22.22949 468.8866 14.01807 469.3687 9.661621 469.8509 10.77393 470.3330 13.05908 470.8151 16.41846 471.2972 20.63379 471.7793 21.72998 472.2614 18.49707 472.7436 15.76611 473.2257 18.10059 473.7078 25.71533 474.1899 29.61963 474.6720 28.79492 475.1541 25.16943 475.6363 20.99121 476.1184 16.32812 476.6005 11.72217 477.0826 6.824707 477.5647 2.411621 478.0468 0.5004880 478.5290 1.906738 479.0111 1.280273 479.4932 2.561035 479.9753 8.303711 480.4574 15.46631 480.9395 25.53809 481.4217 31.67285 481.9038 24.42822 482.3859 11.58594 482.8680 4.580078 483.3501 10.19238 483.8322 19.45752 484.3144 32.09033 484.7965 46.08398 485.2786 54.44873 485.7607 53.74268 486.2428 48.82422 486.7249 41.48438 487.2071 27.91943 487.6892 20.24072 488.1713 22.41064 488.6534 27.79053 489.1355 26.03320 489.6176 13.93701 490.0998 4.760254 490.5819 2.427246 491.0640 5.729492 491.5461 8.204102 492.0282 9.981445 492.5103 11.25586 492.9925 11.45312 493.4746 11.11719 493.9567 12.55127 494.4388 16.18604 494.9209 20.31982 495.4030 23.74512 495.8852 26.07129 496.3673 26.73730 496.8494 24.01758 497.3315 20.40381 497.8136 17.05078 498.2957 14.48926 498.7779 14.99609 499.2600 25.79248 499.7421 35.96533 500.2242 36.05518 500.7063 21.98633 501.1884 11.95264 501.6706 17.61328 502.1527 27.48682 502.6348 29.72021 503.1169 11.62842 503.5990 0.6308590 504.0811 1.584473 504.5633 5.726074 505.0454 10.18359 505.5275 10.70166 506.0096 9.914551 506.4917 8.727539 506.9738 7.152344 507.4560 4.433594 507.9381 0.2622070 508.4202 3.983398 508.9023 1.719727 509.3844 5.949219 509.8665 8.171387 510.3487 0.9790040 510.8308 9.449219 511.3129 12.91797 511.7950 10.17871 512.2772 5.172363 512.7593 1.554199 513.2414 8.208496 513.7235 13.00537 514.2056 15.98145 514.6877 17.66650 515.1699 17.08496 515.6520 15.91064 516.1341 15.67578 516.6162 17.59033 517.0983 18.72314 517.5804 16.62891 518.0626 13.08154 518.5447 10.98828 519.0268 11.23096 519.5089 12.53418 519.9910 14.31152 520.4731 16.59180 520.9553 21.04785 521.4374 31.79346 521.9195 38.53125 522.4016 33.79688 522.8837 14.51904 523.3658 0.2534180 523.8480 8.444336 524.3301 12.66162 524.8122 12.69141 525.2943 8.736328 525.7764 4.781250 526.2585 2.320801 526.7407 0.1215820 527.2228 7.604980 527.7049 18.91895 528.1870 26.18262 528.6691 19.92676 529.1512 9.646484 529.6334 7.139648 530.1155 13.38330 530.5976 19.82422 531.0797 19.51562 531.5618 17.76904 532.0439 19.91943 532.5261 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