#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:23:06 +0300 (Thu, 24 May 2018) $ #$Revision: 697 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100025.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_2100025 loop_ _publ_author_name 'Rinaldi, R.' 'Pluth, J. J.' 'Smith, J. V.' _publ_section_title ; Zeolites of the phillipsite family. Refinement of the crystal structure of phillipsite and harmotome ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2426 _journal_page_last 2433 _journal_paper_doi 10.1107/S0567740874007242 _journal_volume 30 _journal_year 1974 _chemical_compound_source R060161 _chemical_formula_sum 'Al2.672 Ca0.82 H12 K O22 Si5.328' _chemical_name_mineral Phillipsite-Ca _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 124.20 _cell_angle_gamma 90 _cell_length_a 9.865 _cell_length_b 14.300 _cell_length_c 8.668 _cell_volume 1011.346 _exptl_crystal_density_diffrn 2.160 _cod_original_formula_sum 'K Ca.82 (Al2.672 Si5.328) O22 H12' _cod_database_code 9011149 _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 R060161.rod _rod_data_source.block 3500000 _rod_database.code 2100025 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 9011149 COD http://www.crystallography.net/cod/9011149.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 152.4568 0.0000000E+00 152.9389 1.408381 153.4210 3.925493 153.9032 5.975227 154.3853 7.338629 154.8674 8.154975 155.3495 8.271600 155.8316 7.415998 156.3138 6.536337 156.7959 5.621354 157.2780 4.722885 157.7601 3.991230 158.2422 4.004270 158.7243 4.841305 159.2065 4.762199 159.6886 3.045181 160.1707 3.097564 160.6528 2.975680 161.1349 2.885682 161.6170 3.189588 162.0992 3.317526 162.5813 3.281257 163.0634 3.031620 163.5455 2.497191 164.0276 1.445856 164.5097 0.8113450 164.9919 0.5128270 165.4740 0.2595850 165.9561 0.6814120 166.4382 0.3735270 166.9203 0.7857760 167.4025 0.5906120 167.8846 0.6866070 168.3667 0.3912210 168.8488 0.1187290 169.3309 1.186823 169.8130 1.203528 170.2952 0.4379770 170.7773 0.4979400 171.2594 0.2800950 171.7415 1.325357 172.2236 1.579857 172.7057 1.082824 173.1879 0.4391470 173.6700 0.2208830 174.1521 0.7047980 174.6342 0.6912260 175.1163 0.4494330 175.5984 1.860155 176.0806 2.532758 176.5627 2.463666 177.0448 2.038358 177.5269 1.306107 178.0090 0.4621440 178.4911 6.3254997E-02 178.9733 0.2376360 179.4554 0.8874900 179.9375 0.9688560 180.4196 0.4113900 180.9017 2.0598000E-02 181.3839 0.7780070 181.8660 2.447619 182.3481 3.877984 182.8302 4.530760 183.3123 4.589567 183.7944 4.454500 184.2766 4.060839 184.7587 3.818193 185.2408 4.466842 185.7229 5.885128 186.2050 7.097569 186.6871 7.403076 187.1693 7.054656 187.6514 6.907350 188.1335 6.996161 188.6156 7.563823 189.0977 9.045984 189.5798 11.41898 190.0620 13.46675 190.5441 14.12295 191.0262 13.64678 191.5083 14.12029 191.9904 16.00268 192.4725 18.42961 192.9547 19.40354 193.4368 18.60904 193.9189 17.86747 194.4010 18.48672 194.8831 19.87983 195.3652 20.79409 195.8474 21.07208 196.3295 20.94456 196.8116 21.23506 197.2937 22.04701 197.7758 22.89139 198.2579 23.21589 198.7401 22.80721 199.2222 23.02443 199.7043 23.74638 200.1864 24.76483 200.6685 25.06278 201.1507 24.57016 201.6328 23.92450 202.1149 23.43042 202.5970 23.10612 203.0791 22.71451 203.5612 22.24868 204.0434 21.79324 204.5255 21.54805 205.0076 21.57390 205.4897 21.58716 205.9718 21.18261 206.4539 19.74781 206.9361 19.50161 207.4182 19.08178 207.9003 18.49755 208.3824 17.25651 208.8645 16.86359 209.3466 16.13077 209.8288 15.38389 210.3109 15.55082 210.7930 14.80780 211.2751 14.48222 211.7572 13.98290 212.2393 13.31919 212.7215 11.99853 213.2036 11.52613 213.6857 10.71385 214.1678 9.887623 214.6499 9.534597 215.1321 8.309471 215.6142 7.948942 216.0963 7.243336 216.5784 6.695663 217.0605 5.806003 217.5426 5.021971 218.0248 4.381724 218.5069 3.985646 218.9890 3.844199 219.4711 3.883513 219.9532 3.682574 220.4353 3.010466 220.9175 2.139554 221.3996 2.480062 221.8817 2.646834 222.3638 2.649204 222.8459 1.994771 223.3280 2.188463 223.8102 2.042254 224.2923 1.882119 224.7744 2.195180 225.2565 1.636278 225.7386 1.941835 226.2208 1.902306 226.7029 2.020719 227.1850 1.797145 227.6671 1.679199 228.1492 1.903352 228.6313 0.6163588 229.1135 0.9522893 229.5956 1.114494 230.0777 1.112297 230.5598 0.4532987 231.0419 0.6424235 231.5240 0.4916589 232.0062 0.3269455 232.4883 0.6354400 232.9704 7.1971677E-02 233.4525 0.3729621 233.9346 0.3288762 234.4167 0.1344980 234.8989 0.1757820 235.3810 9.6520998E-02 235.8631 0.7370550 236.3452 4.9182002E-02 236.8273 8.2626000E-02 237.3095 0.1156310 237.7916 0.6427010 238.2737 0.4704400 238.7558 0.3871760 239.2379 0.8007070 239.7200 0.6848360 240.2022 0.4887240 240.6843 0.6293690 241.1664 0.3134380 241.6485 0.1932470 242.1306 0.4453600 242.6127 0.4541890 243.0949 0.2204360 243.5770 0.4342010 244.0591 0.6304400 244.5412 0.2470610 245.0233 0.1529830 245.5054 0.2613950 245.9876 0.7009970 246.4697 0.3882330 246.9518 0.1045050 247.4339 0.7059470 247.9160 0.1444540 248.3981 7.1634002E-02 248.8803 1.188354 249.3624 1.930947 249.8445 0.6036560 250.3266 1.938050 250.8087 2.199630 251.2909 2.413379 251.7730 4.110079 252.2551 2.455664 252.7372 2.914870 253.2193 3.386031 253.7014 3.833594 254.1836 4.300881 254.6657 4.964008 255.1478 6.145989 255.6299 6.955835 256.1120 6.899143 256.5941 5.539290 257.0763 4.737158 257.5584 4.598764 258.0405 4.952227 258.5226 5.581681 259.0047 6.874846 259.4868 7.654328 259.9690 7.229122 260.4511 5.124178 260.9332 4.024976 261.4153 4.127481 261.8974 5.047705 262.3795 6.299034 262.8617 8.254655 263.3438 9.654469 263.8259 9.937372 264.3080 8.906667 264.7901 8.058623 265.2722 7.247903 265.7544 6.780667 266.2365 7.266336 266.7186 8.865996 267.2007 10.19830 267.6829 10.98153 268.1650 11.24523 268.6471 9.441941 269.1292 10.30134 269.6113 10.08469 270.0934 9.819008 270.5756 11.04456 271.0577 9.526516 271.5398 10.72215 272.0219 10.82915 272.5040 11.42378 272.9861 10.12151 273.4683 11.36534 273.9504 12.18114 274.4325 12.51120 274.9146 12.63629 275.3967 12.61216 275.8788 12.44098 276.3610 11.97728 276.8431 11.04626 277.3252 10.37539 277.8073 10.93397 278.2894 12.88009 278.7715 14.17017 279.2537 14.20584 279.7358 13.35290 280.2179 13.23216 280.7000 14.02778 281.1821 14.74973 281.6642 14.36938 282.1464 12.88438 282.6285 11.91118 283.1106 11.71953 283.5927 12.16395 284.0748 13.15815 284.5569 14.81608 285.0391 16.15369 285.5212 16.11874 286.0033 14.85325 286.4854 14.30873 286.9675 14.93388 287.4496 16.12640 287.9318 16.68064 288.4139 16.61443 288.8960 16.36358 289.3781 16.12637 289.8602 15.90499 290.3424 15.75005 290.8245 15.70538 291.3066 15.61097 291.7887 15.13703 292.2708 14.32872 292.7530 13.57595 293.2351 12.97805 293.7172 12.60890 294.1993 12.83719 294.6814 13.69582 295.1635 14.62600 295.6457 15.16956 296.1278 15.36994 296.6099 15.19870 297.0920 14.04803 297.5741 12.66495 298.0562 12.70559 298.5384 14.26251 299.0205 15.80584 299.5026 15.25889 299.9847 13.32608 300.4668 11.90300 300.9489 12.02180 301.4311 12.90787 301.9132 13.75371 302.3953 14.59841 302.8774 15.05873 303.3595 14.44175 303.8416 13.31482 304.3238 12.82553 304.8059 13.82289 305.2880 14.92005 305.7701 14.35489 306.2522 12.60341 306.7343 11.42715 307.2165 12.72662 307.6986 15.00018 308.1807 16.34575 308.6628 15.98386 309.1449 15.23706 309.6270 15.12904 310.1092 15.45789 310.5913 15.72452 311.0734 15.31726 311.5555 14.83719 312.0376 14.88430 312.5197 15.80333 313.0019 16.66010 313.4840 16.73323 313.9661 16.36826 314.4482 16.28892 314.9304 17.10777 315.4125 17.98782 315.8946 18.32944 316.3767 18.02272 316.8588 17.68959 317.3409 17.90552 317.8231 18.19682 318.3052 17.87182 318.7873 15.98882 319.2694 14.16906 319.7515 13.01438 320.2336 12.58181 320.7158 12.66903 321.1979 14.01537 321.6800 15.47477 322.1621 16.00786 322.6442 14.30702 323.1263 12.76587 323.6085 11.89547 324.0906 11.71380 324.5727 12.03092 325.0548 13.41644 325.5369 14.79457 326.0190 15.52529 326.5012 14.86120 326.9833 14.22480 327.4654 13.72237 327.9475 13.25617 328.4296 12.65960 328.9117 11.68806 329.3939 10.90041 329.8760 10.53300 330.3581 10.90285 330.8402 11.07477 331.3223 10.87119 331.8044 10.51458 332.2866 10.50447 332.7687 11.20004 333.2508 11.67008 333.7329 11.51865 334.2150 10.52721 334.6971 9.940170 335.1793 9.897812 335.6614 10.13005 336.1435 10.32462 336.6256 10.54673 337.1077 10.60581 337.5899 10.52537 338.0720 10.30729 338.5541 9.516654 339.0362 7.963137 339.5183 6.299457 340.0005 5.044839 340.4826 4.181278 340.9647 3.957188 341.4468 4.671886 341.9289 5.923944 342.4110 6.383102 342.8932 5.964766 343.3753 5.188530 343.8574 4.067332 344.3395 2.659896 344.8216 2.299905 345.3037 3.367965 345.7859 4.989326 346.2680 5.566998 346.7501 5.161535 347.2322 4.747972 347.7143 5.082230 348.1964 5.829591 348.6786 5.789317 349.1607 4.815347 349.6428 3.678577 350.1249 3.319041 350.6070 3.528333 351.0891 3.646240 351.5713 3.197175 352.0534 2.609989 352.5355 2.762864 353.0176 3.610150 353.4997 4.138628 353.9818 3.148600 354.4640 1.416223 354.9461 0.1408830 355.4282 0.1220960 355.9103 6.2472999E-02 356.3924 0.1706540 356.8745 0.1268390 357.3567 0.4052930 357.8388 0.5591910 358.3209 0.6402910 358.8030 0.6908630 359.2851 0.7267160 359.7672 0.7025070 360.2494 0.3347530 360.7315 9.2923999E-02 361.2136 5.0863001E-02 361.6957 1.577902 362.1779 2.979982 362.6600 2.970506 363.1421 1.231261 363.6242 5.8719002E-02 364.1063 0.3299970 364.5884 1.263677 365.0706 1.575215 365.5527 7.4248001E-02 366.0348 0.6707290 366.5169 0.7253460 366.9990 5.0069001E-02 367.4811 0.6210310 367.9633 0.8809450 368.4454 0.7100950 368.9275 7.4179001E-02 369.4096 0.3974100 369.8917 0.7693910 370.3738 1.117500 370.8560 0.7628890 371.3381 5.4081999E-02 371.8202 0.6442430 372.3023 0.7761040 372.7844 0.9519340 373.2665 0.6176020 373.7487 1.322400 374.2308 0.7513820 374.7129 0.2637940 375.1950 0.5404390 375.6771 0.1854660 376.1592 0.8184450 376.6414 1.035148 377.1235 0.8918300 377.6056 0.9799570 378.0877 1.370975 378.5698 1.785047 379.0519 1.913970 379.5341 1.907029 380.0162 1.893296 380.4983 1.009777 380.9804 9.7150002E-03 381.4625 0.3524920 381.9446 2.011336 382.4268 1.238141 382.9089 1.398639 383.3910 2.348915 383.8731 1.916788 384.3553 2.262291 384.8374 2.209383 385.3195 1.207482 385.8016 5.0967999E-02 386.2837 0.7489160 386.7658 0.5034990 387.2480 1.4143000E-02 387.7301 0.3420810 388.2122 1.533206 388.6943 2.653962 389.1764 3.138864 389.6585 3.120119 390.1407 2.674513 390.6228 1.416738 391.1049 0.3263500 391.5870 9.4273001E-02 392.0691 0.5639430 392.5512 1.264552 393.0334 2.362793 393.5155 3.357510 393.9976 3.829332 394.4797 3.512463 394.9618 3.402750 395.4439 4.169391 395.9261 5.228162 396.4082 5.799585 396.8903 4.882873 397.3724 4.302311 397.8545 4.680766 398.3366 6.066761 398.8188 7.445114 399.3009 8.974516 399.7830 10.34076 400.2651 11.32333 400.7472 11.48766 401.2293 11.93276 401.7115 13.02972 402.1936 14.38988 402.6757 14.77306 403.1578 13.37087 403.6399 12.47786 404.1220 13.37333 404.6042 16.59947 405.0863 18.28049 405.5684 17.86073 406.0505 16.75347 406.5326 16.95346 407.0147 18.68402 407.4969 20.01487 407.9790 20.24098 408.4611 19.73097 408.9432 20.05593 409.4254 21.28654 409.9075 22.62434 410.3896 23.29733 410.8717 23.51178 411.3538 24.24330 411.8359 25.72467 412.3181 27.49898 412.8002 29.16133 413.2823 30.62521 413.7644 31.51640 414.2465 30.98490 414.7286 29.99234 415.2108 29.93373 415.6929 30.89032 416.1750 31.87144 416.6571 32.18122 417.1392 32.03080 417.6213 31.72206 418.1035 31.15625 418.5856 30.67694 419.0677 30.52519 419.5498 30.57645 420.0319 30.57671 420.5140 30.72822 420.9962 30.85927 421.4783 30.67184 421.9604 29.87699 422.4425 29.24701 422.9246 29.24857 423.4067 29.55757 423.8889 29.56119 424.3710 28.91546 424.8531 28.20549 425.3352 27.59669 425.8173 27.08801 426.2994 26.38227 426.7816 25.36845 427.2637 24.31592 427.7458 23.34107 428.2279 22.24285 428.7100 21.55508 429.1921 21.37641 429.6743 21.50099 430.1564 21.71980 430.6385 22.14197 431.1206 22.30744 431.6028 21.84460 432.0849 20.81513 432.5670 20.06758 433.0491 19.59644 433.5312 19.34820 434.0133 19.19223 434.4955 19.15101 434.9776 19.29016 435.4597 19.49478 435.9418 20.03573 436.4239 21.83795 436.9060 24.66118 437.3882 27.00631 437.8703 27.25187 438.3524 26.68601 438.8345 27.13646 439.3166 28.85581 439.7987 30.96499 440.2809 32.99559 440.7630 35.01070 441.2451 37.13403 441.7272 40.04318 442.2093 42.63964 442.6914 44.03487 443.1736 44.50034 443.6557 45.48365 444.1378 47.91838 444.6199 50.68693 445.1020 52.95580 445.5841 53.74120 446.0663 55.72535 446.5484 60.24210 447.0305 65.98423 447.5126 70.79097 447.9947 73.80115 448.4768 76.80578 448.9590 80.19005 449.4411 83.94294 449.9232 87.68562 450.4053 91.31129 450.8874 95.11239 451.3695 99.24077 451.8517 103.7119 452.3338 108.5735 452.8159 113.9819 453.2980 119.5179 453.7801 124.3511 454.2622 128.3952 454.7444 132.3367 455.2265 136.3325 455.7086 140.4545 456.1907 144.8730 456.6729 149.6653 457.1550 154.5358 457.6371 159.3044 458.1192 164.0213 458.6013 169.0098 459.0834 174.4886 459.5656 179.9071 460.0477 184.4176 460.5298 188.3237 461.0119 192.2830 461.4940 196.8831 461.9761 201.6135 462.4583 206.1733 462.9404 210.6113 463.4225 214.6269 463.9046 217.5792 464.3867 220.2893 464.8688 223.4789 465.3510 228.5443 465.8331 232.7651 466.3152 234.9075 466.7973 235.6218 467.2794 237.2456 467.7615 240.9393 468.2437 244.5963 468.7258 247.5412 469.2079 249.6279 469.6900 251.5103 470.1721 253.1449 470.6542 254.5954 471.1364 255.9982 471.6185 257.4766 472.1006 258.4214 472.5827 258.5040 473.0648 257.9670 473.5469 257.9876 474.0291 258.6839 474.5112 259.4246 474.9933 259.8008 475.4754 259.7457 475.9575 259.6611 476.4396 259.6246 476.9218 259.3747 477.4039 258.2917 477.8860 256.5579 478.3681 254.4291 478.8503 251.6069 479.3324 248.7844 479.8145 247.0336 480.2966 245.9507 480.7787 244.2207 481.2608 240.6636 481.7430 236.6226 482.2251 233.0606 482.7072 230.3105 483.1893 226.9262 483.6714 222.0873 484.1535 216.5712 484.6357 211.1582 485.1178 206.3499 485.5999 201.2612 486.0820 195.4072 486.5641 189.1184 487.0462 183.3859 487.5284 178.8016 488.0105 174.0099 488.4926 168.3261 488.9747 161.6247 489.4568 155.0815 489.9389 148.5809 490.4211 142.4984 490.9032 137.6909 491.3853 134.2428 491.8674 130.0256 492.3495 124.3469 492.8316 118.0744 493.3138 113.5062 493.7959 110.4202 494.2780 106.5639 494.7601 99.78086 495.2422 91.55001 495.7243 84.73721 496.2065 79.43359 496.6886 75.21837 497.1707 72.43993 497.6528 70.17352 498.1349 67.00296 498.6170 61.47382 499.0992 56.37082 499.5813 53.81449 500.0634 52.88233 500.5455 51.21476 501.0276 46.96334 501.5097 42.68003 501.9919 39.51736 502.4740 37.79624 502.9561 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