#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:08:23 +0300 (Thu, 24 May 2018) $ #$Revision: 873 $ #$URL: svn://172.16.1.111/rod/cif/2/20/00/2200003.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200003 loop_ _publ_author_name 'Lafuente, Barbara' 'Downs, Robert T.' 'Yang, Hexiong' 'Jenkins, Robert A.' _publ_section_title ; Calcioferrite with composition (Ca~3.94~Sr~0.06~)Mg~1.01~(Fe~2.93~Al~1.07~)(PO~4~)~6~(OH)~4~·12H~2~O ; _journal_coeditor_code WM5004 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 16 _journal_page_last 17 _journal_paper_doi 10.1107/S1600536814004061 _journal_volume 70 _journal_year 2014 _chemical_compound_source R120092 _chemical_formula_iupac 'Ca4 Mg Fe4 (P O4)6 (O H)4, 12H2 O' _chemical_formula_sum 'Al1.07 Ca3.94 Fe2.93 H28 Mg1.01 O40 P6 Sr0.06' _chemical_formula_weight 1234.28 _chemical_name_systematic ; Tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide dodecahydrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 91.161(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.1936(8) _cell_length_b 24.1959(18) _cell_length_c 6.3218(4) _cod_database_code 2239374 _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 R120092.rod _rod_data_source.block 3500000 _rod_database.code 2200003 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 2239374 COD http://www.crystallography.net/cod/2239374.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 202.6591 0.0000000E+00 203.1412 1.545410 203.6233 4.037842 204.1054 7.011108 204.5875 6.976196 205.0696 3.121338 205.5518 0.3094480 206.0339 0.6278080 206.5160 0.7415770 206.9981 0.6015630 207.4802 7.1654998E-02 207.9623 0.2539060 208.4445 7.6293997E-02 208.9266 0.5825200 209.4087 0.8007810 209.8908 0.6391600 210.3729 8.3010001E-03 210.8550 1.284058 211.3372 3.361816 211.8193 5.549927 212.3014 7.844971 212.7835 10.22119 213.2656 11.63086 213.7477 11.36108 214.2299 11.10803 214.7120 13.08630 215.1941 18.16223 215.6762 23.04517 216.1583 27.09387 216.6404 30.28284 217.1226 32.19507 217.6047 31.96606 218.0868 31.46558 218.5689 33.12524 219.0510 37.83594 219.5331 42.62744 220.0153 46.76404 220.4974 50.17554 220.9795 54.04065 221.4616 58.62927 221.9437 63.45764 222.4258 67.97595 222.9080 71.96558 223.3901 76.09302 223.8722 80.42883 224.3543 84.99890 224.8364 89.81445 225.3185 94.73499 225.8007 99.93420 226.2828 105.8035 226.7649 112.7095 227.2470 119.3856 227.7291 125.1825 228.2112 129.9423 228.6934 135.4692 229.1755 141.9579 229.6576 149.0143 230.1397 156.0381 230.6218 163.0898 231.1039 170.1586 231.5861 177.0220 232.0682 183.6151 232.5503 191.2245 233.0324 200.4519 233.5145 210.2153 233.9966 219.1792 234.4788 226.6367 234.9609 234.5415 235.4430 243.5099 235.9251 253.7275 236.4072 263.7665 236.8893 273.5284 237.3715 283.1827 237.8536 292.9426 238.3357 303.1536 238.8178 312.9775 239.2999 322.1560 239.7820 330.5033 240.2642 338.9202 240.7463 347.6719 241.2284 356.2125 241.7105 363.8550 242.1926 370.3027 242.6747 376.2793 243.1569 381.6427 243.6390 386.2074 244.1211 391.9657 244.6032 400.1146 245.0853 408.4243 245.5674 414.0542 246.0496 415.1587 246.5317 417.0416 247.0138 421.0457 247.4959 427.3872 247.9780 433.8187 248.4601 440.4177 248.9423 447.1389 249.4244 453.8942 249.9065 460.5283 250.3886 467.6106 250.8707 475.4446 251.3528 484.0299 251.8350 492.3647 252.3171 500.1270 252.7992 507.8851 253.2813 516.2289 253.7634 525.2500 254.2455 534.4708 254.7277 543.9569 255.2098 553.7388 255.6919 562.7365 256.1740 571.0366 256.6561 578.3823 257.1382 584.3008 257.6204 588.3468 258.1025 592.0725 258.5846 595.6969 259.0667 599.2245 259.5488 602.7257 260.0309 606.6147 260.5131 609.4420 260.9952 610.4701 261.4773 609.1548 261.9594 607.6949 262.4415 606.6272 262.9236 605.8329 263.4058 604.0868 263.8879 601.0743 264.3700 597.7826 264.8521 594.9618 265.3342 592.9369 265.8163 590.3909 266.2985 587.3029 266.7806 583.5862 267.2627 578.6272 267.7448 572.4286 268.2269 565.0253 268.7090 556.2264 269.1912 545.5710 269.6733 535.0203 270.1554 524.9230 270.6375 515.0099 271.1196 504.6377 271.6017 493.7556 272.0839 482.5797 272.5660 471.6626 273.0481 461.1108 273.5302 449.7614 274.0123 437.2363 274.4944 423.9008 274.9766 410.5741 275.4587 397.3138 275.9408 384.0426 276.4229 371.0703 276.9050 358.3734 277.3871 345.4794 277.8693 332.1949 278.3514 318.8937 278.8335 306.4626 279.3156 294.8448 279.7977 283.7316 280.2798 273.1382 280.7620 263.1655 281.2441 252.4279 281.7262 240.5469 282.2083 228.3860 282.6904 217.4973 283.1725 207.9349 283.6547 198.9107 284.1368 189.9933 284.6189 181.2904 285.1010 172.9489 285.5831 164.7924 286.0652 157.3496 286.5474 151.6474 287.0295 147.6768 287.5116 144.0236 287.9937 140.2461 288.4758 136.2611 288.9579 131.8118 289.4401 126.6646 289.9222 121.7710 290.4043 118.4304 290.8864 116.4883 291.3685 114.6080 291.8506 112.1917 292.3328 109.4865 292.8149 107.2832 293.2970 105.5734 293.7791 104.3274 294.2612 103.7570 294.7433 103.6994 295.2255 103.5486 295.7076 103.1135 296.1897 102.4803 296.6718 101.7292 297.1539 100.8835 297.6360 100.2787 298.1182 100.5427 298.6003 101.2937 299.0824 101.4818 299.5645 100.3574 300.0466 98.99451 300.5287 99.17725 301.0109 100.6954 301.4930 102.0914 301.9751 102.2474 302.4572 101.6019 302.9393 100.8529 303.4214 100.0458 303.9036 99.42896 304.3857 99.44958 304.8678 99.93848 305.3499 100.2441 305.8320 99.99005 306.3141 99.34845 306.7963 98.58990 307.2784 97.73737 307.7605 96.69250 308.2426 95.14673 308.7247 93.30042 309.2068 91.63275 309.6890 90.67133 310.1711 89.84613 310.6532 88.79834 311.1353 87.41199 311.6174 85.63153 312.0995 83.05328 312.5817 80.12207 313.0638 77.49951 313.5459 75.51233 314.0280 73.92200 314.5101 72.94098 314.9922 72.66602 315.4744 71.66449 315.9565 69.03247 316.4386 65.39154 316.9207 61.50513 317.4028 56.90106 317.8849 52.73877 318.3671 49.81354 318.8492 48.02832 319.3313 45.96106 319.8134 42.51056 320.2955 38.92432 320.7776 36.23602 321.2598 35.77454 321.7419 34.98083 322.2240 32.66736 322.7061 29.25635 323.1882 27.00214 323.6703 27.77185 324.1525 28.80103 324.6346 28.54187 325.1167 25.32721 325.5988 22.86578 326.0809 22.16107 326.5630 22.51544 327.0452 21.99591 327.5273 19.67877 328.0094 17.20569 328.4915 15.11957 328.9736 13.55774 329.4557 12.15393 329.9379 10.77936 330.4200 9.594177 330.9021 8.935852 331.3842 9.529297 331.8663 9.640930 332.3484 8.589233 332.8306 6.128906 333.3127 4.255859 333.7948 3.048767 334.2769 2.341919 334.7590 2.051453 335.2411 2.436646 335.7233 2.658508 336.2054 2.561401 336.6875 2.158081 337.1696 1.577271 337.6517 0.6985470 338.1339 8.6975001E-02 338.6160 0.3214110 339.0981 0.1749270 339.5802 0.3117070 340.0623 0.1254880 340.5444 1.012817 341.0266 2.022339 341.5087 3.309204 341.9908 4.153503 342.4729 3.811707 342.9550 2.303040 343.4371 1.360046 343.9193 1.165894 344.4014 1.603210 344.8835 2.540283 345.3656 3.891235 345.8477 4.372559 346.3298 3.042847 346.8120 0.5197750 347.2941 0.9731450 347.7762 1.344055 348.2583 1.329712 348.7404 1.973328 349.2225 3.129700 349.7047 3.909912 350.1868 3.472778 350.6689 2.449219 351.1510 2.131592 351.6331 2.511353 352.1152 2.914978 352.5974 2.794067 353.0795 2.331055 353.5616 1.802673 354.0437 1.145935 354.5258 0.4761350 355.0079 9.1674998E-02 355.4901 5.4809999E-02 355.9722 0.3739620 356.4543 1.505737 356.9364 2.765259 357.4185 3.418884 357.9006 3.158569 358.3828 2.712830 358.8649 2.467896 359.3470 2.375305 359.8291 2.339355 360.3112 2.071655 360.7933 2.035767 361.2755 2.744263 361.7576 4.414185 362.2397 5.594177 362.7218 5.369629 363.2039 4.504883 363.6860 3.851685 364.1682 3.934753 364.6503 3.970398 365.1324 3.673401 365.6145 3.051697 366.0966 2.474304 366.5787 1.759460 367.0609 1.252991 367.5430 1.175964 368.0251 2.687317 368.5072 3.264404 368.9893 2.322632 369.4714 0.2598270 369.9536 1.653320 370.4357 3.807373 370.9178 5.409729 371.3999 6.034424 371.8820 5.173462 372.3641 4.653503 372.8463 4.502869 373.3284 4.672546 373.8105 5.106018 374.2926 5.840088 374.7747 6.740662 375.2568 7.719604 375.7390 8.774902 376.2211 10.40369 376.7032 12.92700 377.1853 15.37146 377.6674 16.65784 378.1495 16.61774 378.6317 16.98401 379.1138 18.27075 379.5959 20.07953 380.0780 21.18439 380.5601 21.53784 381.0422 21.69672 381.5244 21.97217 382.0065 22.37714 382.4886 22.93726 382.9707 23.70886 383.4528 24.54242 383.9349 25.35303 384.4171 26.10492 384.8992 26.57660 385.3813 26.47479 385.8634 26.09674 386.3455 25.84552 386.8276 25.71454 387.3098 25.94092 387.7919 27.03943 388.2740 28.59717 388.7561 29.90356 389.2382 31.11450 389.7203 31.60461 390.2025 30.38800 390.6846 27.77295 391.1667 25.25024 391.6488 23.56543 392.1309 22.39703 392.6130 21.47589 393.0952 20.72827 393.5773 20.29242 394.0594 20.92645 394.5415 21.85699 395.0236 21.64850 395.5057 18.35681 395.9879 15.18152 396.4700 13.68634 396.9521 14.34570 397.4342 14.41058 397.9163 12.67078 398.3984 10.51453 398.8806 9.203186 399.3627 10.70990 399.8448 10.84125 400.3269 8.313171 400.8090 3.681458 401.2911 0.9039920 401.7733 1.286560 402.2554 1.873230 402.7375 0.9150390 403.2196 2.884644 403.7017 4.975464 404.1838 4.582214 404.6660 2.764221 405.1481 1.599365 405.6302 1.099609 406.1123 1.302490 406.5944 2.581421 407.0765 4.833313 407.5587 5.819214 408.0408 5.396667 408.5229 4.387695 409.0050 3.442932 409.4871 2.574036 409.9692 2.011719 410.4514 2.002563 410.9335 2.145874 411.4156 1.404419 411.8977 0.1158450 412.3798 1.495789 412.8619 1.930054 413.3441 1.834595 413.8262 1.865723 414.3083 1.977356 414.7904 2.565247 415.2725 4.679016 415.7546 7.656006 416.2368 10.09766 416.7189 10.77783 417.2010 11.01837 417.6831 11.65692 418.1652 12.73566 418.6473 14.54010 419.1295 17.94666 419.6116 21.63885 420.0937 24.40497 420.5758 25.33496 421.0579 26.52374 421.5400 28.51727 422.0222 31.22076 422.5043 34.62012 422.9864 38.76855 423.4685 43.57635 423.9506 49.40070 424.4327 56.92712 424.9149 63.06952 425.3970 66.16211 425.8791 68.54034 426.3612 72.75909 426.8433 79.76514 427.3254 87.37305 427.8076 95.28290 428.2897 103.5280 428.7718 112.0159 429.2539 120.7699 429.7360 129.2958 430.2181 137.0775 430.7003 143.9533 431.1824 151.2151 431.6645 158.9802 432.1466 167.0385 432.6287 174.8817 433.1108 182.4390 433.5930 190.1090 434.0751 198.1647 434.5572 206.4595 435.0393 214.4978 435.5214 222.2439 436.0035 229.7513 436.4857 237.0719 436.9678 244.0883 437.4499 250.6730 437.9320 256.7191 438.4141 262.4496 438.8962 268.1036 439.3784 273.6349 439.8605 278.9240 440.3426 284.3746 440.8247 289.2269 441.3068 292.9445 441.7889 295.4172 442.2711 296.8820 442.7532 296.4868 443.2353 295.5228 443.7174 295.3350 444.1995 297.5627 444.6816 299.2769 445.1638 299.1654 445.6459 297.6898 446.1280 297.0219 446.6101 299.1346 447.0922 300.7484 447.5743 300.3540 448.0565 297.2357 448.5386 293.8665 449.0207 289.8386 449.5028 285.8351 449.9849 282.9980 450.4670 282.3044 450.9492 280.5303 451.4313 276.7230 451.9134 271.1964 452.3955 266.2586 452.8776 262.1867 453.3597 258.0726 453.8419 253.4139 454.3240 248.2432 454.8061 242.2319 455.2882 235.1700 455.7703 227.8575 456.2524 222.0557 456.7346 217.3905 457.2167 211.8895 457.6988 203.7340 458.1809 194.5427 458.6630 187.1930 459.1451 181.5679 459.6273 175.7898 460.1094 167.9366 460.5915 159.1606 461.0736 150.8320 461.5557 143.2465 462.0378 136.6157 462.5200 131.5383 463.0021 127.3927 463.4842 123.0979 463.9663 117.7795 464.4484 112.3927 464.9305 107.4504 465.4127 103.1273 465.8948 99.16809 466.3769 95.39612 466.8590 92.01770 467.3411 89.20032 467.8232 87.10938 468.3054 85.38171 468.7875 83.99231 469.2696 83.00183 469.7517 82.45361 470.2338 82.08984 470.7159 82.53406 471.1981 84.09558 471.6802 86.80945 472.1623 89.87939 472.6444 93.36121 473.1265 96.95044 473.6086 99.87207 474.0908 102.1539 474.5729 105.8630 475.0550 111.5818 475.5371 118.5568 476.0192 125.5322 476.5013 132.5503 476.9835 139.6809 477.4656 146.5969 477.9477 153.8427 478.4298 162.5641 478.9119 172.8348 479.3940 183.3372 479.8762 192.5519 480.3583 201.5380 480.8404 211.7137 481.3225 223.8579 481.8046 236.9124 482.2867 250.9910 482.7689 265.6355 483.2510 279.6483 483.7331 291.7396 484.2152 303.9835 484.6973 317.2992 485.1794 331.9729 485.6616 347.0079 486.1437 362.3905 486.6258 378.0541 487.1079 394.1559 487.5900 411.2976 488.0721 427.9147 488.5543 443.7831 489.0364 459.0239 489.5185 474.0601 490.0006 489.0964 490.4827 502.7422 490.9648 513.7678 491.4470 522.3575 491.9291 531.9161 492.4112 542.7548 492.8933 552.7932 493.3754 560.2211 493.8575 565.1478 494.3397 567.9174 494.8218 568.8386 495.3039 567.1868 495.7860 560.8625 496.2681 550.8455 496.7502 540.4640 497.2324 532.6636 497.7145 524.4899 498.1966 512.8792 498.6787 497.5623 499.1608 481.3583 499.6429 466.3453 500.1251 450.6902 500.6072 432.2690 501.0893 408.6840 501.5714 385.2190 502.0535 362.3309 502.5356 340.2493 503.0178 319.4004 503.4999 300.7290 503.9820 281.9135 504.4641 262.2853 504.9462 241.7762 505.4283 222.5066 505.9105 204.8750 506.3926 188.1248 506.8747 171.5809 507.3568 155.1683 507.8389 139.8412 508.3210 125.8904 508.8032 113.1898 509.2853 101.6567 509.7674 91.28003 510.2495 82.02881 510.7316 74.08215 511.2137 67.05981 511.6959 60.28003 512.1780 53.74866 512.6601 46.99683 513.1422 38.67773 513.6243 30.34241 514.1064 24.34595 514.5886 21.72607 515.0707 19.15088 515.5528 13.79431 516.0349 7.400635 516.5170 2.402710 516.9991 0.7231450 517.4813 0.5659180 517.9634 2.340820 518.4455 4.546631 518.9276 6.658936 519.4097 9.036499 519.8918 10.90503 520.3740 11.95630 520.8561 12.20044 521.3382 11.54224 521.8203 9.418579 522.3024 7.077393 522.7845 6.243530 523.2667 7.377563 523.7488 7.456055 524.2309 5.614380 524.7130 2.636597 525.1951 0.4858400 525.6772 0.8653560 526.1594 2.244507 526.6415 4.432739 527.1236 6.962769 527.6057 8.619019 528.0878 9.359619 528.5699 10.05139 529.0521 11.33618 529.5342 13.03528 530.0163 14.91357 530.4984 16.90723 530.9805 19.06531 531.4626 21.17981 531.9448 23.48145 532.4269 26.40845 532.9090 31.08301 533.3911 35.43091 533.8732 38.54004 534.3553 40.28723 534.8375 42.55945 535.3196 45.81482 535.8017 49.12695 536.2838 51.89600 536.7659 53.72656 537.2480 56.17371 537.7302 59.40723 538.2123 63.01501 538.6944 66.50000 539.1765 69.92896 539.6586 72.67908 540.1407 74.26929 540.6229 75.35754 541.1050 77.81775 541.5871 81.48914 542.0692 84.56519 542.5513 85.07898 543.0334 84.66492 543.5156 86.04651 543.9977 89.48206 544.4798 92.97925 544.9619 94.90918 545.4440 96.21887 545.9261 97.90698 546.4083 100.0376 546.8904 102.8259 547.3725 106.7657 547.8546 111.3312 548.3367 115.4954 548.8188 119.1823 549.3010 122.3075 549.7831 124.8743 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