#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:01:45 +0300 (Thu, 26 Apr 2018) $ #$Revision: 612 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000150.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_1000150 loop_ _publ_author_name 'Hawthorne, F. C.' 'Simmons, W. B.' _publ_section_title ; The crystal structure of zigrasite, MgZr(PO4)2(H2O)4, a heteropolyhedral framework structure ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 567 _journal_page_last 575 _journal_paper_doi 10.1180/minmag.2010.074.3.567 _journal_volume 74 _journal_year 2010 _chemical_compound_source 'Newry, Oxford County, Maine, USA' _chemical_formula_sum 'H8 Mg O12 P2 Zr' _chemical_name_mineral Zigrasite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.348 _cell_angle_beta 91.534 _cell_angle_gamma 90.512 _cell_length_a 5.3049 _cell_length_b 9.3372 _cell_length_c 9.6282 _cell_volume 472.790 _exptl_crystal_density_diffrn 2.652 _cod_original_formula_sum 'Zr P2 Mg O12 H8' _cod_database_code 9016330 _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 R120143.rod _rod_data_source.block 3500000 _rod_database.code 1000150 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 9016330 COD http://www.crystallography.net/cod/9016330.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 91.19958 0.0000000E+00 91.68170 33.25269 92.16382 74.64771 92.64594 101.2196 93.12805 113.6327 93.61017 119.5859 94.09229 121.8370 94.57440 118.1107 95.05651 112.9974 95.53863 108.6881 96.02074 104.5255 96.50286 99.09119 96.98498 90.50732 97.46709 76.46997 97.94921 63.71008 98.43133 51.86548 98.91344 41.67456 99.39556 34.20654 99.87768 30.31909 100.3598 26.93384 100.8419 23.61755 101.3240 20.14148 101.8061 15.98022 102.2883 13.53174 102.7704 11.71252 103.2525 9.149048 103.7346 5.456787 104.2167 2.498169 104.6988 1.562134 105.1810 1.747681 105.6631 1.850830 106.1452 1.461060 106.6273 0.6810300 107.1094 0.6094970 107.5915 2.967651 108.0737 4.679565 108.5558 4.618652 109.0379 4.405884 109.5200 4.121948 110.0021 3.779419 110.4842 3.684204 110.9664 3.169189 111.4485 1.168335 111.9306 1.406982 112.4127 4.350830 112.8948 7.644775 113.3769 9.796631 113.8591 10.53210 114.3412 8.506958 114.8233 7.430542 115.3054 8.181641 115.7875 9.407593 116.2696 9.721191 116.7517 8.589722 117.2339 6.584473 117.7160 4.975952 118.1981 3.528320 118.6802 2.682495 119.1623 3.070313 119.6444 4.225098 120.1266 4.787598 120.6087 3.834595 121.0908 2.138672 121.5729 1.338257 122.0550 1.713867 122.5371 2.471313 123.0193 3.160767 123.5014 3.845093 123.9835 3.917358 124.4656 2.158447 124.9477 3.7964001E-02 125.4298 1.365967 125.9120 1.175049 126.3941 7.7026002E-02 126.8762 0.6002200 127.3583 0.7858890 127.8404 0.6296390 128.3225 6.2866002E-02 128.8047 0.9526370 129.2868 1.540405 129.7689 1.439819 130.2510 0.7220460 130.7331 0.4948730 131.2152 1.500122 131.6974 2.304565 132.1795 2.487061 132.6616 2.155762 133.1437 1.703735 133.6258 1.550659 134.1079 1.895264 134.5901 0.9946290 135.0722 1.918091 135.5543 5.197021 136.0364 7.807983 136.5185 9.693604 137.0006 11.59692 137.4828 14.42798 137.9649 18.47681 138.4470 22.08289 138.9291 24.78101 139.4112 27.15063 139.8933 29.83850 140.3755 32.97046 140.8576 36.45374 141.3397 40.12561 141.8218 43.93848 142.3039 48.19128 142.7860 53.61987 143.2681 59.72778 143.7503 64.79126 144.2324 68.43164 144.7145 70.70447 145.1966 71.56580 145.6787 71.03589 146.1608 70.38855 146.6430 70.98279 147.1251 73.02576 147.6072 74.24841 148.0893 73.68372 148.5714 72.45374 149.0535 70.86267 149.5357 69.09375 150.0178 67.49988 150.4999 66.85803 150.9820 68.04663 151.4641 68.16870 151.9462 66.44312 152.4284 64.05872 152.9105 61.89941 153.3926 60.31287 153.8747 59.05457 154.3568 57.53040 154.8389 55.69910 155.3211 53.64563 155.8032 51.26440 156.2853 48.65137 156.7674 45.93884 157.2495 43.20630 157.7316 40.46252 158.2138 37.90417 158.6959 35.36511 159.1780 33.18445 159.6601 31.20728 160.1422 29.65259 160.6243 29.04224 161.1065 29.74402 161.5886 31.54895 162.0707 33.38538 162.5528 35.92358 163.0349 38.08984 163.5170 39.03662 163.9991 38.87329 164.4813 38.62354 164.9634 38.73206 165.4455 39.15076 165.9276 39.93030 166.4097 41.51208 166.8918 43.30896 167.3740 44.64514 167.8561 45.45996 168.3382 46.00769 168.8203 46.23047 169.3024 46.45544 169.7845 46.98669 170.2667 47.77417 170.7488 48.87219 171.2309 50.55566 171.7130 53.11975 172.1951 55.76135 172.6772 57.97437 173.1594 60.09583 173.6415 62.62695 174.1236 65.88269 174.6057 69.78491 175.0878 73.81042 175.5699 78.05957 176.0521 82.35925 176.5342 86.61694 177.0163 90.93713 177.4984 95.39172 177.9805 100.2501 178.4626 105.5410 178.9448 109.6719 179.4269 111.8815 179.9090 113.7111 180.3911 115.9744 180.8732 118.2762 181.3553 119.5593 181.8375 118.8766 182.3196 116.0406 182.8017 112.6322 183.2838 108.3411 183.7659 103.9365 184.2480 99.94263 184.7301 96.25623 185.2123 92.34900 185.6944 87.77246 186.1765 82.38513 186.6586 76.71082 187.1407 70.25610 187.6228 63.98987 188.1050 58.39648 188.5871 53.55627 189.0692 49.75964 189.5513 47.94849 190.0334 48.08838 190.5155 47.15405 190.9977 43.96606 191.4798 39.94836 191.9619 36.77002 192.4440 34.82605 192.9261 33.18591 193.4082 30.48828 193.8904 27.09021 194.3725 24.16443 194.8546 22.39893 195.3367 21.28394 195.8188 19.64807 196.3009 17.01282 196.7831 14.74512 197.2652 13.95947 197.7473 14.28760 198.2294 14.91992 198.7115 15.41565 199.1936 15.86707 199.6758 16.77393 200.1579 18.74023 200.6400 20.29419 201.1221 20.00159 201.6042 18.63574 202.0863 18.13330 202.5685 20.30627 203.0506 24.94897 203.5327 28.52502 204.0148 30.60486 204.4969 31.88306 204.9790 32.56201 205.4612 32.67236 205.9433 32.20239 206.4254 31.02490 206.9075 29.09399 207.3896 27.36401 207.8717 26.52722 208.3539 25.25720 208.8360 22.97913 209.3181 19.86780 209.8002 16.45605 210.2823 13.17505 210.7644 10.05286 211.2466 7.066284 211.7287 3.689697 212.2108 0.9228520 212.6929 0.5170900 213.1750 0.8905030 213.6571 1.118774 214.1393 2.096802 214.6214 4.038208 215.1035 5.170532 215.5856 4.902466 216.0677 4.539795 216.5498 5.020142 217.0320 6.150757 217.5141 6.928223 217.9962 6.457642 218.4783 4.599243 218.9604 2.045532 219.4425 2.799316 219.9247 6.988770 220.4068 8.393555 220.8889 7.118652 221.3710 4.965332 221.8531 3.159302 222.3352 1.803955 222.8174 1.796997 223.2995 4.508179 223.7816 7.547974 224.2637 9.111450 224.7458 9.124756 225.2279 8.585693 225.7100 8.154297 226.1922 7.835571 226.6743 7.558716 227.1564 7.356323 227.6385 7.173462 228.1206 6.996460 228.6027 6.829102 229.0849 6.616577 229.5670 6.472900 230.0491 6.245605 230.5312 5.493408 231.0133 3.337646 231.4954 1.075684 231.9776 0.5156250 232.4597 1.932129 232.9418 3.109619 233.4239 1.874634 233.9060 0.3854980 234.3881 1.494019 234.8703 0.4241940 235.3524 1.620117 235.8345 3.038330 236.3166 3.721436 236.7987 4.233032 237.2808 5.170776 237.7630 5.999268 238.2451 5.927856 238.7272 4.342041 239.2093 2.286011 239.6914 1.482910 240.1735 2.218994 240.6557 3.302612 241.1378 4.383667 241.6199 5.523315 242.1020 6.744141 242.5841 8.017334 243.0662 9.503540 243.5484 11.58533 244.0305 14.53503 244.5126 17.33899 244.9947 19.52222 245.4768 21.54932 245.9589 23.70593 246.4410 26.07507 246.9232 28.82373 247.4053 32.48877 247.8874 37.77539 248.3695 42.23132 248.8516 44.83960 249.3337 46.89307 249.8159 49.41382 250.2980 52.70483 250.7801 56.24780 251.2622 59.21777 251.7443 61.47241 252.2264 63.38416 252.7086 65.27100 253.1907 66.71863 253.6728 67.24817 254.1549 66.80835 254.6370 65.95874 255.1191 65.54297 255.6013 65.78516 256.0834 66.02332 256.5655 66.13672 257.0476 66.32227 257.5297 66.72827 258.0118 67.37402 258.4940 68.15149 258.9761 68.89380 259.4582 69.47583 259.9403 70.37415 260.4224 71.69727 260.9045 73.18359 261.3867 74.67346 261.8688 76.15503 262.3509 77.71704 262.8330 79.50598 263.3151 81.67493 263.7972 83.48584 264.2794 84.59668 264.7615 85.70557 265.2436 87.23840 265.7257 89.17126 266.2078 91.20288 266.6899 93.07080 267.1721 94.79541 267.6542 96.12317 268.1363 97.48694 268.6184 98.17175 269.1005 97.36536 269.5826 95.42212 270.0648 93.44885 270.5469 92.16052 271.0290 91.56934 271.5111 92.77649 271.9932 97.83044 272.4753 102.1359 272.9575 103.1371 273.4396 101.8025 273.9217 100.8036 274.4038 101.9412 274.8859 104.9740 275.3680 107.3802 275.8501 109.3900 276.3322 110.9457 276.8144 111.2711 277.2965 111.0967 277.7786 111.9916 278.2607 114.9456 278.7428 119.5439 279.2249 124.1165 279.7071 128.2614 280.1892 132.8555 280.6713 138.2721 281.1534 144.2738 281.6355 150.4688 282.1176 156.6949 282.5998 162.9962 283.0819 169.3441 283.5640 175.5200 284.0461 182.1621 284.5282 189.6265 285.0103 197.5841 285.4925 205.4340 285.9746 212.9370 286.4567 220.6353 286.9388 229.7948 287.4209 241.0543 287.9030 251.3683 288.3852 259.3765 288.8673 266.4928 289.3494 274.6033 289.8315 284.1810 290.3136 293.8081 290.7957 301.9583 291.2779 308.5406 291.7600 313.7544 292.2421 317.3639 292.7242 319.7676 293.2063 321.1710 293.6884 321.6017 294.1706 321.1833 294.6527 320.0375 295.1348 318.0627 295.6169 315.1282 296.0990 311.4429 296.5811 306.6432 297.0633 300.4606 297.5454 292.9069 298.0275 283.9818 298.5096 273.2616 298.9917 261.0850 299.4738 249.8168 299.9560 240.1232 300.4381 230.8450 300.9202 221.1271 301.4023 211.1305 301.8844 201.5673 302.3665 192.8979 302.8487 184.6752 303.3308 175.6814 303.8129 165.3407 304.2950 155.2964 304.7771 146.2393 305.2592 138.0659 305.7414 130.6086 306.2235 123.9049 306.7056 117.7893 307.1877 112.0853 307.6698 106.8597 308.1519 101.4481 308.6341 95.35291 309.1162 89.12292 309.5983 83.79590 310.0804 79.73376 310.5625 76.29053 311.0446 72.76233 311.5268 69.13794 312.0089 65.49182 312.4910 61.24158 312.9731 57.25525 313.4552 54.82898 313.9373 54.23145 314.4195 53.99146 314.9016 52.81641 315.3837 50.69519 315.8658 48.19739 316.3479 44.10388 316.8300 40.31897 317.3121 39.02319 317.7943 40.13745 318.2764 41.75806 318.7585 42.92810 319.2406 43.40454 319.7227 42.84802 320.2048 40.35339 320.6870 37.78174 321.1691 36.51514 321.6512 36.12122 322.1333 34.83118 322.6154 31.47815 323.0975 27.17175 323.5797 24.91333 324.0618 25.45374 324.5439 25.96814 325.0260 25.41711 325.5081 24.16907 325.9902 22.91284 326.4724 21.88147 326.9545 20.80981 327.4366 19.08997 327.9187 16.49707 328.4008 14.58618 328.8829 14.05847 329.3651 14.17493 329.8472 14.16589 330.3293 13.89648 330.8114 13.40942 331.2935 12.61743 331.7756 11.49036 332.2578 10.84143 332.7399 11.26392 333.2220 11.74463 333.7041 11.25696 334.1862 9.943237 334.6683 9.037842 335.1505 9.528198 335.6326 11.19324 336.1147 12.27319 336.5968 13.16479 337.0789 13.16907 337.5610 11.19519 338.0432 8.080933 338.5253 5.912598 339.0074 5.753784 339.4895 6.895752 339.9716 7.453369 340.4537 7.131836 340.9359 6.881836 341.4180 7.152588 341.9001 7.499268 342.3822 7.178345 342.8643 5.981201 343.3464 4.645630 343.8286 4.244751 344.3107 5.241577 344.7928 5.891968 345.2749 6.025269 345.7570 5.919800 346.2391 5.778320 346.7213 5.626221 347.2034 5.359741 347.6855 4.889893 348.1676 4.201660 348.6497 3.540283 349.1318 2.822266 349.6140 2.215942 350.0961 1.655640 350.5782 1.274780 351.0603 1.509766 351.5424 2.732056 352.0245 4.520142 352.5067 5.014771 352.9888 2.947144 353.4709 1.167969 353.9530 5.1514000E-02 354.4351 0.7825930 354.9172 1.035645 355.3994 0.8287350 355.8815 0.3743900 356.3636 8.7890001E-03 356.8457 0.4351810 357.3278 0.3714600 357.8099 0.7077640 358.2920 1.877686 358.7741 2.704224 359.2563 3.040649 359.7384 2.643921 360.2205 1.051880 360.7026 2.044067 361.1847 3.254883 361.6668 0.7504880 362.1490 1.606079 362.6311 2.473877 363.1132 2.255005 363.5953 1.895020 364.0774 1.990112 364.5595 2.332031 365.0417 2.008911 365.5238 0.3663330 366.0059 1.073120 366.4880 2.239990 366.9701 3.077271 367.4522 3.412964 367.9344 3.229004 368.4165 2.878418 368.8986 3.036255 369.3807 4.216309 369.8628 4.472656 370.3449 3.027588 370.8271 1.313843 371.3092 7.6172002E-02 371.7913 1.044189 372.2734 1.743408 372.7555 2.393799 373.2376 2.966919 373.7198 2.614380 374.2019 6.7749001E-02 374.6840 1.933960 375.1661 1.327515 375.6482 0.5759280 376.1303 1.977417 376.6125 2.023071 377.0946 1.079102 377.5767 0.2541500 378.0588 2.382813 378.5409 3.711304 379.0230 2.874634 379.5052 1.629517 379.9873 1.431030 380.4694 2.555908 380.9515 3.973145 381.4336 4.598755 381.9157 4.447510 382.3979 4.431641 382.8800 4.522827 383.3621 4.966919 383.8442 6.152466 384.3263 7.844360 384.8084 9.208618 385.2906 9.721680 385.7727 9.606812 386.2548 9.277954 386.7369 8.658325 387.2190 8.111694 387.7011 7.878174 388.1833 7.836060 388.6654 7.765503 389.1475 7.411011 389.6296 7.414673 390.1117 8.798340 390.5938 11.32227 391.0760 13.00867 391.5581 13.02600 392.0402 12.14441 392.5223 11.23706 393.0044 10.23438 393.4865 9.881836 393.9687 11.04419 394.4508 12.86157 394.9329 13.85803 395.4150 13.75940 395.8971 13.51477 396.3792 13.90601 396.8614 14.91711 397.3435 16.04321 397.8256 17.78052 398.3077 19.16370 398.7898 19.29968 399.2719 18.47156 399.7540 17.64917 400.2361 17.23474 400.7183 17.26807 401.2004 17.99524 401.6825 19.92029 402.1646 21.53503 402.6467 22.22571 403.1288 22.63416 403.6110 23.64343 404.0931 25.41248 404.5752 27.22632 405.0573 28.22937 405.5394 28.25781 406.0215 28.28235 406.5037 28.03430 406.9858 28.06616 407.4679 28.66565 407.9500 29.77356 408.4321 31.15942 408.9142 32.67017 409.3964 34.37708 409.8785 36.61377 410.3606 39.92444 410.8427 43.03943 411.3248 45.66052 411.8069 48.16199 412.2891 50.92200 412.7712 54.03638 413.2533 57.26794 413.7354 60.23535 414.2175 62.79224 414.6996 65.67603 415.1818 69.16345 415.6639 72.68579 416.1460 75.75403 416.6281 78.68848 417.1102 82.13464 417.5923 86.49036 418.0745 91.83337 418.5566 98.33484 419.0387 106.3271 419.5208 114.4117 420.0029 122.2279 420.4850 129.7904 420.9672 136.8057 421.4493 143.1158 421.9314 149.7800 422.4135 158.1302 422.8956 168.1100 423.3777 177.9945 423.8599 187.1826 424.3420 196.5344 424.8241 206.7123 425.3062 217.6011 425.7883 228.9329 426.2704 241.1639 426.7526 253.5592 427.2347 264.9281 427.7168 275.3104 428.1989 285.2710 428.6810 295.6344 429.1631 305.2710 429.6453 312.4010 430.1274 317.1230 430.6095 319.1818 431.0916 318.0607 431.5737 314.3014 432.0558 309.0001 432.5380 302.3202 433.0201 293.7421 433.5022 282.2650 433.9843 267.4587 434.4664 252.7412 434.9485 237.9651 435.4307 223.4618 435.9128 209.6199 436.3949 196.3007 436.8770 182.9951 437.3591 169.3976 437.8412 155.6451 438.3234 142.5015 438.8055 128.9410 439.2876 117.3450 439.7697 108.9290 440.2518 102.0055 440.7339 95.10120 441.2160 87.94495 441.6982 81.12659 442.1803 75.50952 442.6624 71.24963 443.1445 66.66748 443.6266 61.00085 444.1087 55.66846 444.5909 51.05786 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