#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:56 +0300 (Thu, 26 Apr 2018) $ #$Revision: 482 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100008.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_2100008 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 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 R060161.rod _rod_data_source.block 3500000 _rod_database.code 2100008 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 152.7720 0.0000000E+00 153.2542 8.2855001E-02 153.7363 0.1402590 154.2184 0.1096800 154.7005 0.2400670 155.1826 0.7905270 155.6647 1.626129 156.1469 2.036377 156.6290 1.571640 157.1111 1.159424 157.5932 0.9457550 158.0753 1.026108 158.5574 1.245956 159.0396 1.395050 159.5217 1.598007 160.0038 1.703079 160.4859 1.532059 160.9680 1.579117 161.4501 1.916367 161.9323 2.462570 162.4144 3.034103 162.8965 3.587021 163.3786 3.740143 163.8607 3.713776 164.3428 4.053505 164.8250 4.436096 165.3071 4.521507 165.7892 4.121689 166.2713 3.511597 166.7534 3.323418 167.2355 3.597519 167.7177 3.530838 168.1998 2.715805 168.6819 1.625114 169.1640 0.9867780 169.6461 1.011566 170.1282 1.262672 170.6104 1.285385 171.0925 1.081490 171.5746 0.7909850 172.0567 0.3625260 172.5388 0.1318590 173.0209 0.4705730 173.5031 0.6382600 173.9852 0.5763170 174.4673 0.1830370 174.9494 0.5047840 175.4315 1.127769 175.9136 1.441269 176.3958 1.450974 176.8779 1.299736 177.3600 0.7015150 177.8421 0.2107320 178.3242 0.2364580 178.8063 0.7526170 179.2885 1.357979 179.7706 1.584579 180.2527 1.295227 180.7348 1.219406 181.2169 1.655418 181.6990 2.128860 182.1812 2.349426 182.6633 2.302124 183.1454 2.208298 183.6275 2.432899 184.1096 3.244904 184.5917 3.838348 185.0738 4.063637 185.5560 4.185074 186.0381 4.424309 186.5202 4.820358 187.0023 5.246880 187.4844 5.513466 187.9665 5.243690 188.4487 5.382957 188.9308 6.405815 189.4129 7.605003 189.8950 8.257469 190.3771 8.201019 190.8592 7.903473 191.3414 7.764366 191.8235 7.943314 192.3056 8.285660 192.7877 8.986115 193.2698 9.815742 193.7519 10.41889 194.2341 10.68163 194.7162 10.74850 195.1983 10.87227 195.6804 11.10442 196.1625 11.21988 196.6446 11.02546 197.1268 10.65054 197.6089 10.44322 198.0910 10.57951 198.5731 10.85236 199.0552 10.91764 199.5373 10.74651 200.0195 10.54256 200.5016 10.35705 200.9837 10.20824 201.4658 10.22588 201.9479 10.58670 202.4300 10.99038 202.9122 11.14453 203.3943 11.05807 203.8764 10.76398 204.3585 10.15513 204.8406 9.239639 205.3227 8.559288 205.8048 8.347435 206.2870 8.379730 206.7691 8.536057 207.2512 8.765671 207.7333 8.970634 208.2154 8.974754 208.6975 8.720108 209.1797 8.456688 209.6618 8.376839 210.1439 8.201981 210.6260 7.829788 211.1081 7.106468 211.5902 6.320465 212.0724 5.857559 212.5545 5.835220 213.0366 5.804718 213.5187 5.829109 214.0008 5.771683 214.4829 5.509743 214.9651 5.034607 215.4472 4.458939 215.9293 3.924942 216.4114 3.346840 216.8935 3.019966 217.3756 3.176392 217.8578 3.375389 218.3399 3.248260 218.8220 2.744888 219.3041 2.143608 219.7862 1.896927 220.2683 2.331711 220.7505 2.490944 221.2326 2.124550 221.7147 1.670578 222.1968 1.512733 222.6789 1.721939 223.1610 2.037193 223.6432 2.072594 224.1253 1.639862 224.6074 1.295967 225.0895 1.041000 225.5716 0.8752670 226.0537 0.8861620 226.5358 1.074265 227.0180 1.193954 227.5001 0.8350070 227.9822 0.2856370 228.4643 0.9313200 228.9464 0.7926860 229.4285 0.2575910 229.9107 0.3658370 230.3928 1.007370 230.8749 1.522209 231.3570 1.693848 231.8391 1.515327 232.3212 1.291534 232.8034 0.9331210 233.2855 0.5912250 233.7676 0.5334630 234.2497 0.8432240 234.7318 1.203568 235.2139 1.193230 235.6961 0.8618770 236.1782 0.6208880 236.6603 0.6025920 237.1424 0.7352600 237.6245 0.9576340 238.1066 1.307770 238.5888 1.568008 239.0709 1.423401 239.5530 1.000618 240.0351 0.6712720 240.5172 0.5605090 240.9993 0.6186520 241.4815 0.7762600 241.9636 1.056656 242.4457 1.379532 242.9278 1.758446 243.4099 2.138130 243.8920 2.376640 244.3742 2.323860 244.8563 2.103706 245.3384 2.006744 245.8205 2.078468 246.3026 2.169212 246.7847 2.204063 247.2668 2.199421 247.7490 2.190865 248.2311 2.223690 248.7132 2.248745 249.1953 2.126862 249.6774 1.794304 250.1595 1.441902 250.6417 1.049267 251.1238 0.7130010 251.6059 0.5964970 252.0880 0.8331380 252.5701 1.255066 253.0522 1.416245 253.5344 1.168186 254.0165 0.9458540 254.4986 0.9160800 254.9807 0.9652900 255.4628 0.9689290 255.9449 0.8721500 256.4271 0.7100450 256.9092 0.5598450 257.3913 0.4249690 257.8734 0.2971990 258.3555 0.1420780 258.8376 6.3319998E-03 259.3198 0.1032450 259.8019 0.1849670 260.2840 0.1587720 260.7661 0.2183300 261.2482 1.388107 261.7303 2.037159 262.2125 1.625385 262.6946 0.9521140 263.1767 0.7231940 263.6588 1.144848 264.1409 1.856594 264.6230 2.227535 265.1052 2.131554 265.5873 1.904430 266.0694 1.304337 266.5515 0.7693440 267.0336 0.6940990 267.5157 1.135380 267.9979 1.783543 268.4800 2.177753 268.9621 2.178871 269.4442 2.210464 269.9263 2.319138 270.4084 2.421680 270.8906 2.428146 271.3727 2.346550 271.8548 2.287361 272.3369 2.394825 272.8190 2.740166 273.3011 3.021347 273.7833 3.247955 274.2654 3.419418 274.7475 3.481236 275.2296 3.467796 275.7117 3.509247 276.1938 3.754810 276.6760 4.270977 277.1581 4.570690 277.6402 4.690975 278.1223 4.626713 278.6044 4.180542 279.0865 3.493599 279.5686 2.994259 280.0508 3.063114 280.5329 3.717628 281.0150 4.161942 281.4971 4.370972 281.9792 4.436363 282.4613 4.266041 282.9435 3.973679 283.4256 3.811058 283.9077 3.957176 284.3898 4.373226 284.8719 4.694004 285.3540 4.840137 285.8362 4.955845 286.3183 5.162285 286.8004 5.402103 287.2825 5.460335 287.7646 5.175468 288.2467 4.676891 288.7289 4.466393 289.2110 4.859276 289.6931 5.124092 290.1752 5.036800 290.6573 4.782837 291.1394 4.637787 291.6216 4.716652 292.1037 4.911297 292.5858 4.994991 293.0679 4.948006 293.5500 4.815842 294.0321 4.454884 294.5143 4.074558 294.9964 3.965816 295.4785 4.204338 295.9606 4.533951 296.4427 4.562748 296.9248 4.098537 297.4070 3.926842 297.8891 4.397804 298.3712 5.001026 298.8533 4.681529 299.3354 5.414074 299.8175 5.891823 300.2997 6.128489 300.7818 5.401844 301.2639 5.919065 301.7460 5.937810 302.2281 5.936106 302.7102 5.901859 303.1924 6.230297 303.6745 6.694565 304.1566 6.980255 304.6387 7.088108 305.1208 6.995407 305.6029 6.395821 306.0851 5.843662 306.5672 5.780952 307.0493 6.076664 307.5314 5.798607 308.0135 6.408348 308.4956 6.763285 308.9778 6.877115 309.4599 6.027666 309.9420 6.422082 310.4241 6.318016 310.9062 6.193506 311.3883 6.762993 311.8705 5.510463 312.3526 6.275314 312.8347 6.785364 313.3168 7.054315 313.7989 5.842030 314.2810 5.485008 314.7632 5.395592 315.2453 5.403088 315.7274 5.463028 316.2095 5.567085 316.6916 5.721481 317.1737 5.899120 317.6559 6.046829 318.1380 6.388039 318.6201 6.668938 319.1022 6.465595 319.5843 5.694759 320.0664 4.906391 320.5485 4.707058 321.0306 5.173054 321.5128 5.515713 321.9949 5.756485 322.4770 5.867020 322.9591 5.803749 323.4412 5.594398 323.9233 5.304741 324.4055 4.935295 324.8876 4.507797 325.3697 4.267868 325.8518 4.349628 326.3339 4.455971 326.8160 4.468643 327.2982 4.417824 327.7803 4.381962 328.2624 4.401539 328.7445 4.466125 329.2266 4.555759 329.7087 4.794594 330.1909 4.841480 330.6730 4.467384 331.1551 3.924809 331.6372 3.526764 332.1193 3.363850 332.6014 3.370750 333.0836 3.491814 333.5657 3.834560 334.0478 3.941971 334.5299 3.566811 335.0120 3.103638 335.4941 2.924782 335.9763 3.050179 336.4584 3.167660 336.9405 2.952000 337.4226 2.358002 337.9047 2.065033 338.3868 2.275444 338.8690 2.559391 339.3511 2.766197 339.8332 2.867596 340.3153 2.828541 340.7974 2.618874 341.2795 2.258488 341.7617 1.864735 342.2438 1.214249 342.7259 0.7973180 343.2080 0.8859250 343.6901 1.236931 344.1722 1.478546 344.6544 1.454609 345.1365 1.296997 345.6186 1.282043 346.1007 1.607685 346.5828 1.772991 347.0649 1.619892 347.5471 1.398655 348.0292 1.387527 348.5113 1.611546 348.9934 1.804802 349.4755 1.612427 349.9576 0.8599470 350.4398 0.4590640 350.9219 0.5481110 351.4040 0.7981640 351.8861 1.204231 352.3682 1.645988 352.8503 1.829571 353.3325 1.486065 353.8146 0.6693460 354.2967 0.2275810 354.7788 0.5430680 355.2609 0.7912710 355.7430 0.7866740 356.2252 0.6179960 356.7073 0.4108390 357.1894 0.2226750 357.6715 4.7885999E-02 358.1536 0.1261830 358.6357 0.2861440 359.1179 0.4740640 359.5999 0.8410030 360.0821 1.141956 360.5642 1.104351 361.0463 0.7117310 361.5284 0.2452130 362.0105 8.4881000E-02 362.4926 0.3690870 362.9748 0.4182660 363.4569 0.1661110 363.9390 0.6004940 364.4211 0.4081540 364.9032 0.2460020 365.3853 0.8686710 365.8675 1.087650 366.3496 0.9401740 366.8317 0.7663120 367.3138 0.4060630 367.7959 0.2330170 368.2780 0.4714620 368.7602 0.8826070 369.2423 1.196217 369.7244 1.297691 370.2065 1.216320 370.6886 0.9755100 371.1707 0.4849590 371.6529 6.3541003E-02 372.1350 0.3855670 372.6171 0.6584550 373.0992 0.4826050 373.5813 0.1154820 374.0634 0.7005200 374.5456 0.6982960 375.0277 6.2820002E-02 375.5098 0.1221770 375.9919 0.7532310 376.4740 1.435440 376.9561 1.137245 377.4383 0.2076030 377.9204 0.5192950 378.4025 0.5084990 378.8846 1.0750000E-02 379.3667 0.2763370 379.8488 0.2710490 380.3310 0.2679060 380.8131 0.4967690 381.2952 0.7403030 381.7773 0.7200890 382.2594 0.3162730 382.7415 0.1243670 383.2237 0.1562390 383.7058 0.2158360 384.1879 0.4521680 384.6700 0.4281960 385.1521 0.2060090 385.6342 0.2511140 386.1164 0.9094200 386.5985 1.375675 387.0806 1.147831 387.5627 0.5950160 388.0448 0.7084240 388.5269 1.747936 389.0091 2.836231 389.4912 3.321636 389.9733 3.375061 390.4554 3.318489 390.9375 3.105740 391.4196 2.909069 391.9018 2.877682 392.3839 3.002327 392.8660 3.225494 393.3481 3.555691 393.8302 3.945568 394.3123 4.327221 394.7945 4.753704 395.2766 5.011433 395.7587 4.846333 396.2408 4.503345 396.7229 4.425961 397.2050 4.728527 397.6872 5.138691 398.1693 5.330357 398.6514 5.273239 399.1335 5.423721 399.6156 6.004253 400.0977 6.631771 400.5798 7.059650 401.0620 7.303970 401.5441 7.424374 402.0262 7.402237 402.5083 7.309208 402.9904 7.540180 403.4725 8.530136 403.9547 9.261841 404.4368 9.304958 404.9189 9.072853 405.4010 9.109360 405.8831 9.577175 406.3652 10.21843 406.8474 10.64477 407.3295 10.72182 407.8116 10.95418 408.2937 11.50431 408.7758 12.05160 409.2579 12.35262 409.7401 12.47044 410.2222 12.67497 410.7043 13.19875 411.1864 13.97522 411.6685 14.44464 412.1506 14.26350 412.6328 14.19489 413.1149 14.41689 413.5970 14.75539 414.0791 15.00671 414.5612 15.10242 415.0433 15.14820 415.5255 15.30342 416.0076 15.58178 416.4897 15.92435 416.9718 16.58002 417.4539 17.06529 417.9360 17.06097 418.4182 16.68306 418.9003 16.30545 419.3824 16.13516 419.8645 16.15902 420.3466 16.43606 420.8287 17.18655 421.3109 17.80511 421.7930 17.93999 422.2751 17.80569 422.7572 17.59736 423.2393 17.36433 423.7214 17.10879 424.2036 16.83891 424.6857 16.55564 425.1678 16.23011 425.6499 15.77389 426.1320 15.32425 426.6141 15.04054 427.0963 14.90520 427.5784 14.74862 428.0605 14.48418 428.5426 14.18268 429.0247 13.92437 429.5068 13.70021 429.9890 13.58884 430.4711 13.71125 430.9532 13.97046 431.4353 14.02513 431.9174 13.60701 432.3995 13.35794 432.8817 13.91774 433.3638 14.84051 433.8459 15.07894 434.3280 14.24653 434.8101 13.15321 435.2922 12.89812 435.7744 13.68302 436.2565 14.33922 436.7386 14.69324 437.2207 15.00732 437.7028 15.49386 438.1849 16.12916 438.6671 16.74040 439.1492 17.20251 439.6313 17.57111 440.1134 18.11121 440.5955 18.99294 441.0776 19.81454 441.5598 20.50605 442.0418 21.12174 442.5240 21.66862 443.0061 22.17339 443.4882 22.76289 443.9703 23.60471 444.4524 24.74136 444.9345 25.94524 445.4167 27.31005 445.8988 28.64792 446.3809 29.79598 446.8630 30.86800 447.3451 32.13295 447.8272 33.77414 448.3094 35.59334 448.7915 37.01600 449.2736 37.79829 449.7557 38.87874 450.2378 40.79052 450.7199 42.88975 451.2021 44.68573 451.6842 46.13939 452.1663 47.64207 452.6484 49.61597 453.1305 51.92548 453.6126 53.87568 454.0948 55.28346 454.5769 56.64814 455.0590 58.31572 455.5411 60.17283 456.0232 62.03757 456.5053 63.81822 456.9875 65.65662 457.4696 67.72002 457.9517 69.96005 458.4338 72.18461 458.9159 74.31639 459.3980 76.44013 459.8802 78.77570 460.3623 81.38123 460.8444 83.65134 461.3265 85.23571 461.8086 86.59456 462.2907 88.02147 462.7729 89.58472 463.2550 91.46770 463.7371 93.89936 464.2192 96.70193 464.7013 98.91406 465.1834 99.88756 465.6656 101.1388 466.1477 103.1893 466.6298 105.4826 467.1119 107.4694 467.5940 109.0065 468.0761 110.1792 468.5583 111.0592 469.0404 111.6084 469.5225 112.1496 470.0046 112.5195 470.4867 113.0552 470.9688 113.9744 471.4510 115.1052 471.9331 116.1893 472.4152 117.1139 472.8973 117.8725 473.3794 118.4685 473.8615 118.9237 474.3437 119.1184 474.8258 118.8738 475.3079 118.4703 475.7900 118.0742 476.2721 117.6832 476.7542 117.2038 477.2364 116.4158 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