#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:43 +0300 (Thu, 26 Apr 2018) $ #$Revision: 462 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000029.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_1000029 loop_ _publ_author_name 'Catti, M.' 'Ferraris, G.' 'Ivaldi, G.' _publ_section_title ; Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O: hydrogen bonding and relationships with the bihydrated phase ; _journal_name_full 'Bulletin de Mineralogie' _journal_page_first 314 _journal_page_last 318 _journal_volume 102 _journal_year 1979 _chemical_compound_source R050510 _chemical_formula_sum 'Ca2 Fe H8 O12 P2' _chemical_name_mineral Anapaite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.64 _cell_angle_beta 104.24 _cell_angle_gamma 70.76 _cell_length_a 6.447 _cell_length_b 6.816 _cell_length_c 5.898 _cell_volume 235.108 _exptl_crystal_density_diffrn 2.811 _cod_original_formula_sum 'Ca2 Fe P2 O12 H8' _cod_database_code 9009706 _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 R050510.rod _rod_data_source.block 3500000 _rod_database.code 1000029 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 9009706 COD http://www.crystallography.net/cod/9009706.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 100.5729 0.0000000E+00 101.0551 4.157715 101.5372 7.190674 102.0193 4.278076 102.5014 3.2349002E-02 102.9835 0.1761470 103.4656 1.462646 103.9478 3.331055 104.4299 6.223999 104.9120 9.086426 105.3941 11.49988 105.8762 12.57129 106.3583 15.58569 106.8405 21.63123 107.3226 29.18860 107.8047 39.06934 108.2868 50.68445 108.7689 60.67682 109.2510 67.12610 109.7332 72.75830 110.2153 76.63409 110.6974 70.99261 111.1795 61.45966 111.6616 50.49701 112.1437 37.82660 112.6259 26.77045 113.1080 20.45300 113.5901 18.20648 114.0722 16.99506 114.5543 14.77307 115.0364 11.82959 115.5185 10.08600 116.0007 11.86511 116.4828 13.64874 116.9649 13.03406 117.4470 9.593018 117.9291 4.835510 118.4112 0.5083620 118.8934 4.253967 119.3755 6.135925 119.8576 3.341431 120.3397 1.126282 120.8218 5.234741 121.3039 8.134766 121.7861 9.948547 122.2682 11.05139 122.7503 11.34723 123.2324 10.84583 123.7145 8.764526 124.1966 5.991760 124.6788 3.785583 125.1609 2.875061 125.6430 3.135498 126.1251 3.488281 126.6072 3.504395 127.0893 3.977783 127.5715 5.508972 128.0536 7.927368 128.5357 10.31000 129.0178 11.85492 129.4999 12.83063 129.9821 14.62982 130.4642 18.36920 130.9463 22.22516 131.4284 24.20447 131.9105 23.93097 132.3926 22.95978 132.8748 21.79266 133.3569 20.79083 133.8390 20.92389 134.3211 23.31415 134.8032 27.27014 135.2853 30.38342 135.7674 32.06757 136.2496 33.64355 136.7317 35.83282 137.2138 38.48669 137.6959 41.24274 138.1780 44.24414 138.6601 47.67212 139.1423 49.17706 139.6244 45.89587 140.1065 43.01495 140.5886 42.39520 141.0707 44.16498 141.5528 47.48438 142.0350 51.50281 142.5171 56.65167 142.9992 61.42340 143.4813 64.45404 143.9634 68.04016 144.4455 73.55225 144.9277 81.36304 145.4098 91.26959 145.8919 103.1489 146.3740 118.8048 146.8561 133.1448 147.3382 148.8361 147.8204 162.2693 148.3025 168.8477 148.7846 166.7400 149.2667 157.9050 149.7488 144.3717 150.2309 124.2534 150.7131 106.4777 151.1952 94.57874 151.6773 87.67554 152.1594 83.36780 152.6415 81.35956 153.1236 81.21497 153.6058 82.52802 154.0879 86.39062 154.5700 88.37177 155.0521 84.31854 155.5342 74.06189 156.0163 62.36279 156.4985 48.95148 156.9806 35.94958 157.4627 25.00732 157.9448 16.48212 158.4269 10.93884 158.9090 7.663513 159.3912 7.458801 159.8733 7.674622 160.3554 8.184326 160.8375 8.545837 161.3196 8.107178 161.8017 6.511597 162.2839 4.399414 162.7660 3.704468 163.2481 5.577271 163.7302 7.445251 164.2123 8.950562 164.6944 10.25323 165.1766 11.60956 165.6587 13.19269 166.1408 14.88617 166.6229 15.91272 167.1050 14.91504 167.5871 14.71338 168.0693 16.55444 168.5514 19.65100 169.0335 22.56256 169.5156 24.46399 169.9977 25.29077 170.4798 24.29474 170.9620 20.36060 171.4441 16.13824 171.9262 12.47968 172.4083 9.472778 172.8904 7.206543 173.3725 5.880005 173.8547 5.543945 174.3368 5.390137 174.8189 5.324402 175.3010 5.442993 175.7831 5.935791 176.2652 6.761353 176.7474 7.231567 177.2295 6.737427 177.7116 6.068909 178.1937 6.571045 178.6758 9.133545 179.1579 12.49603 179.6401 14.76947 180.1222 15.57269 180.6043 16.32935 181.0864 17.70905 181.5685 19.63123 182.0506 22.12378 182.5328 25.70227 183.0149 29.81818 183.4970 32.87646 183.9791 35.18622 184.4612 35.65393 184.9433 33.62720 185.4255 29.82483 185.9076 25.32825 186.3897 20.48029 186.8718 15.40784 187.3539 11.74664 187.8360 10.15436 188.3182 9.492676 188.8003 9.820251 189.2824 10.80328 189.7645 11.85944 190.2466 12.45734 190.7287 12.54742 191.2109 13.44885 191.6930 16.22821 192.1751 18.81171 192.6572 20.26996 193.1393 20.88739 193.6214 21.53278 194.1036 22.80719 194.5857 24.56122 195.0678 27.85669 195.5499 32.90900 196.0320 39.06049 196.5141 46.56561 196.9963 54.95294 197.4784 63.13861 197.9605 70.25598 198.4426 76.24792 198.9247 81.44427 199.4068 86.60870 199.8890 90.54877 200.3711 92.39435 200.8532 92.07056 201.3353 90.18945 201.8174 87.39398 202.2995 83.47443 202.7817 77.38922 203.2638 66.03455 203.7459 54.29449 204.2280 47.22321 204.7101 45.47925 205.1922 45.18481 205.6744 42.85815 206.1565 38.95428 206.6386 35.67340 207.1207 33.81006 207.6028 32.67194 208.0849 31.00146 208.5671 28.32251 209.0492 26.58319 209.5313 28.37781 210.0134 32.33783 210.4955 35.64111 210.9776 36.56036 211.4598 36.21100 211.9419 37.08325 212.4240 39.45544 212.9061 42.58972 213.3882 45.78491 213.8703 49.32233 214.3525 53.87048 214.8346 60.28113 215.3167 67.95929 215.7988 74.70154 216.2809 80.61932 216.7630 85.20355 217.2451 88.31940 217.7273 90.20337 218.2094 91.27295 218.6915 91.74786 219.1736 91.61365 219.6557 90.75751 220.1378 88.91150 220.6200 86.56622 221.1021 84.39978 221.5842 81.84930 222.0663 77.74518 222.5484 70.93677 223.0305 61.90814 223.5127 55.31262 223.9948 53.03546 224.4769 51.54340 224.9590 50.32654 225.4411 49.35840 225.9232 48.78583 226.4054 48.75244 226.8875 49.18964 227.3696 49.23828 227.8517 48.56818 228.3338 47.84790 228.8159 46.97943 229.2981 46.17810 229.7802 45.94714 230.2623 46.71240 230.7444 48.27356 231.2265 48.24463 231.7086 46.08289 232.1908 43.10077 232.6729 38.87201 233.1550 34.05920 233.6371 29.67975 234.1192 26.26489 234.6013 23.88446 235.0835 23.26642 235.5656 26.04089 236.0477 28.42163 236.5298 28.85455 237.0119 28.02692 237.4940 27.54810 237.9762 28.35156 238.4583 30.15155 238.9404 31.60211 239.4225 32.71832 239.9046 33.54950 240.3867 33.87909 240.8689 33.90997 241.3510 34.28705 241.8331 35.57239 242.3152 37.12073 242.7973 37.02606 243.2794 34.70569 243.7616 32.01776 244.2437 29.58191 244.7258 27.38477 245.2079 25.46106 245.6900 23.99512 246.1721 22.61090 246.6543 20.53186 247.1364 17.61725 247.6185 14.53455 248.1006 11.43616 248.5827 8.407715 249.0648 5.704163 249.5470 3.392944 250.0291 1.482788 250.5112 0.1691280 250.9933 1.642151 251.4754 2.566223 251.9576 2.169006 252.4397 0.8751220 252.9218 0.7389530 253.4039 3.102783 253.8860 5.771851 254.3681 6.180237 254.8503 4.349121 255.3324 2.436523 255.8145 1.756592 256.2966 2.128174 256.7787 2.708740 257.2608 3.662476 257.7430 4.364319 258.2251 4.471436 258.7072 3.981262 259.1893 2.889954 259.6714 0.8703000 260.1535 1.882507 260.6357 4.329285 261.1178 6.554077 261.5999 8.145752 262.0820 8.596436 262.5641 8.243164 263.0462 8.115112 263.5284 9.201599 264.0105 11.20966 264.4926 12.33038 264.9747 11.91858 265.4568 11.49774 265.9389 12.34241 266.4211 13.72577 266.9032 14.04333 267.3853 11.56146 267.8674 7.301514 268.3495 6.070862 268.8316 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295.8302 28.99719 296.3123 27.11188 296.7944 25.94769 297.2765 25.02637 297.7586 24.60779 298.2408 24.31616 298.7229 23.55066 299.2050 21.95734 299.6871 19.81702 300.1692 18.23077 300.6513 18.28955 301.1335 17.58954 301.6156 15.18487 302.0977 12.24597 302.5798 10.10480 303.0619 9.286438 303.5440 9.203918 304.0262 8.585632 304.5083 6.772583 304.9904 5.419800 305.4725 4.593933 305.9546 4.164551 306.4367 4.156616 306.9189 4.519348 307.4010 4.965210 307.8831 5.065613 308.3652 4.572632 308.8473 4.300903 309.3294 4.718933 309.8116 4.997925 310.2937 4.185913 310.7758 2.539795 311.2579 1.568054 311.7400 3.076965 312.2221 7.829163 312.7043 10.70679 313.1864 10.32520 313.6685 9.676819 314.1506 9.879395 314.6327 10.77118 315.1148 11.65717 315.5970 12.09906 316.0791 12.16663 316.5612 12.63452 317.0433 13.71552 317.5254 14.90173 318.0075 16.29047 318.4897 17.70380 318.9718 18.68976 319.4539 18.89111 319.9360 18.61688 320.4181 19.34741 320.9002 22.80951 321.3824 25.23364 321.8645 25.40015 322.3466 24.86725 322.8287 25.41998 323.3108 27.60980 323.7929 30.57098 324.2751 32.72986 324.7572 33.05817 325.2393 34.66479 325.7214 38.43396 326.2035 42.55109 326.6856 46.05457 327.1678 48.75439 327.6499 51.01746 328.1320 53.06396 328.6141 54.74799 329.0962 56.25659 329.5783 57.08533 330.0605 58.26984 330.5426 61.00696 331.0247 64.62744 331.5068 67.33948 331.9889 67.62024 332.4710 65.48767 332.9532 63.27136 333.4353 60.76117 333.9174 58.45374 334.3995 56.26556 334.8816 54.37463 335.3637 53.09698 335.8459 52.61542 336.3280 52.71814 336.8101 52.82581 337.2922 53.25012 337.7743 53.18262 338.2564 52.13184 338.7386 50.86292 339.2206 50.16797 339.7028 50.25171 340.1849 50.49823 340.6670 49.82147 341.1491 47.42078 341.6312 46.13452 342.1133 46.84241 342.5955 47.78290 343.0776 47.83258 343.5597 47.08899 344.0418 46.46185 344.5239 46.79071 345.0060 48.10931 345.4882 49.79089 345.9703 53.23596 346.4524 55.64343 346.9345 55.40668 347.4166 53.65411 347.8987 52.45844 348.3809 53.15057 348.8630 55.23724 349.3451 56.75970 349.8272 57.90485 350.3093 58.07544 350.7914 56.88885 351.2736 54.94122 351.7557 52.71741 352.2378 50.38538 352.7199 48.06158 353.2020 45.94751 353.6841 44.06067 354.1663 42.32660 354.6484 41.29749 355.1305 39.98468 355.6126 37.47955 356.0947 33.90088 356.5768 30.39972 357.0590 28.08667 357.5411 27.01080 358.0232 26.35291 358.5053 27.63208 358.9874 27.54291 359.4695 23.37738 359.9517 16.93622 360.4338 12.00922 360.9159 11.22766 361.3980 13.23090 361.8801 13.78094 362.3622 12.30566 362.8444 10.59998 363.3265 9.179932 363.8086 7.923950 364.2907 6.749634 364.7728 5.645142 365.2549 4.494385 365.7371 2.852356 366.2192 0.5410160 366.7013 0.6668700 367.1834 0.5230100 367.6655 2.291077 368.1476 3.437073 368.6298 3.888916 369.1119 3.907043 369.5940 3.465271 370.0761 2.691284 370.5582 2.280945 371.0403 2.603821 371.5225 2.719543 372.0046 1.759521 372.4867 0.1259160 372.9688 1.297363 373.4509 2.285583 373.9330 2.806641 374.4152 2.565369 374.8973 1.437805 375.3794 0.6478880 375.8615 1.330261 376.3436 2.473999 376.8257 2.400208 377.3079 0.4404300 377.7900 1.428589 378.2721 1.367859 378.7542 0.1292110 379.2363 0.8118900 379.7184 0.2012330 380.2006 1.814819 380.6827 2.773438 381.1648 3.126160 381.6469 2.914978 382.1290 1.487915 382.6111 0.2304690 383.0933 0.6572270 383.5754 0.4525150 384.0575 1.441528 384.5396 0.7266240 385.0217 1.407288 385.5038 2.550842 385.9860 1.953552 386.4681 0.9570920 386.9502 0.1033940 387.4323 0.5219730 387.9144 0.5503540 388.3965 0.3848880 388.8787 1.719727 389.3608 1.829834 389.8429 2.1300999E-02 390.3250 1.306152 390.8071 1.240662 391.2892 0.6169430 391.7714 0.4248660 392.2535 0.8867190 392.7356 1.665344 393.2177 2.457397 393.6998 3.373840 394.1819 3.549561 394.6641 2.209229 395.1462 0.8880620 395.6283 9.8266996E-02 396.1104 3.2776002E-02 396.5925 1.173889 397.0746 4.012146 397.5568 8.068481 398.0389 10.71826 398.5210 10.52441 399.0031 10.59723 399.4852 11.94098 399.9673 13.41901 400.4495 13.43756 400.9316 11.60657 401.4137 9.341736 401.8958 8.871094 402.3779 10.92371 402.8600 12.84363 403.3422 15.13342 403.8243 16.87848 404.3064 17.03113 404.7885 16.12360 405.2706 15.80621 405.7527 17.53870 406.2349 20.94336 406.7170 22.88721 407.1991 22.14673 407.6812 21.62201 408.1633 21.96368 408.6454 22.87311 409.1276 24.06879 409.6097 25.45465 410.0918 26.94159 410.5739 28.56049 411.0560 30.46527 411.5381 31.63788 412.0203 30.61267 412.5024 29.92273 412.9845 30.94489 413.4666 33.64856 413.9487 37.36182 414.4308 42.16949 414.9130 47.67432 415.3951 52.23383 415.8772 55.43097 416.3593 58.70056 416.8414 63.44464 417.3235 68.57471 417.8057 72.48767 418.2878 74.44751 418.7699 75.80219 419.2520 77.41632 419.7341 79.37823 420.2162 82.62250 420.6984 87.60852 421.1805 93.79498 421.6626 100.6345 422.1447 108.1759 422.6268 115.5172 423.1089 122.8209 423.5911 129.5220 424.0732 134.0681 424.5553 136.1987 425.0374 139.4553 425.5195 146.5566 426.0016 157.1930 426.4838 167.8260 426.9659 179.5249 427.4480 190.1035 427.9301 198.0477 428.4122 204.1728 428.8943 210.2274 429.3765 216.9457 429.8586 223.5839 430.3407 228.9534 430.8228 233.3527 431.3049 235.1498 431.7870 232.6640 432.2692 228.9249 432.7513 225.9746 433.2334 223.9427 433.7155 221.9726 434.1976 219.4538 434.6797 216.4854 435.1619 213.4388 435.6440 209.8883 436.1261 206.5173 436.6082 203.2686 437.0903 200.2780 437.5724 197.7349 438.0546 195.6471 438.5367 194.0640 439.0188 193.1545 439.5009 193.0909 439.9830 193.1329 440.4651 193.8614 440.9473 194.1386 441.4294 193.4575 441.9115 191.8856 442.3936 189.9058 442.8757 187.8509 443.3578 185.3698 443.8400 181.3638 444.3221 175.2551 444.8042 169.3072 445.2863 164.4509 445.7684 160.0294 446.2505 155.8309 446.7327 151.7430 447.2148 146.5009 447.6969 138.1888 448.1790 127.4064 448.6611 117.7783 449.1432 109.9557 449.6254 103.2171 450.1075 97.17432 450.5896 91.72314 451.0717 86.65460 451.5538 81.93652 452.0359 77.53998 452.5181 73.74054 453.0002 70.43542 453.4823 66.67505 453.9644 61.75275 454.4465 56.50671 454.9286 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