#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:45:25 +0300 (Thu, 26 Apr 2018) $ #$Revision: 563 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000108.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_1000108 loop_ _publ_author_name 'Huminicki, D. M. C.' 'Hawthorne, F. C.' _publ_section_title ; Refinement of the crystal structure of aminoffite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 915 _journal_page_last 922 _journal_paper_doi 10.2113/gscanmin.40.3.915 _journal_volume 40 _journal_year 2002 _chemical_compound_source R100055 _chemical_formula_sum 'Be2 Ca3 H2 O12 Si3' _chemical_name_mineral Aminoffite _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.809 _cell_length_b 9.809 _cell_length_c 9.844 _cell_volume 947.155 _exptl_crystal_density_diffrn 2.921 _cod_original_sg_symbol_H-M 'P 42/n' _cod_original_formula_sum 'Ca3 Si3 Be2 O12 H2' _cod_database_code 9004680 _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 R100055.rod _rod_data_source.block 3500000 _rod_database.code 1000108 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 9004680 COD http://www.crystallography.net/cod/9004680.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 91.53320 0.0000000E+00 92.01532 2.080414 92.49744 4.756805 92.97955 11.59978 93.46167 18.40489 93.94379 21.29138 94.42590 21.29623 94.90802 19.94542 95.39014 18.56848 95.87225 17.00240 96.35437 15.19051 96.83649 13.27968 97.31860 10.28680 97.80072 7.253998 98.28284 5.245728 98.76495 4.157669 99.24707 3.520508 99.72919 3.276550 100.2113 2.720566 100.6934 1.633636 101.1755 0.3308260 101.6577 0.6258390 102.1398 0.7633510 102.6219 0.2117770 103.1040 0.8957060 103.5861 3.960648 104.0682 7.721497 104.5504 9.600143 105.0325 9.491287 105.5146 8.178558 105.9967 6.781952 106.4788 5.385696 106.9609 4.658798 107.4431 4.992386 107.9252 5.959579 108.4073 7.111557 108.8894 8.558029 109.3715 9.928482 109.8536 10.71034 110.3358 11.04613 110.8179 10.68042 111.3000 9.075699 111.7821 6.407867 112.2642 3.999664 112.7463 2.237732 113.2285 1.124603 113.7106 0.8128810 114.1927 1.549683 114.6748 2.491898 115.1569 2.327454 115.6390 0.4863740 116.1212 0.9139860 116.6033 1.180817 117.0854 0.8661350 117.5675 0.4861300 118.0496 0.3085940 118.5317 0.2774350 119.0139 3.4317002E-02 119.4960 0.9658660 119.9781 1.887878 120.4602 2.598297 120.9423 3.234207 121.4244 4.017868 121.9066 5.120255 122.3887 6.555481 122.8708 8.153397 123.3529 9.904114 123.8350 11.78024 124.3171 14.02393 124.7993 16.52327 125.2814 18.71709 125.7635 20.10770 126.2456 20.62021 126.7277 20.33878 127.2098 18.56377 127.6920 16.30391 128.1741 14.65298 128.6562 13.59682 129.1383 13.06291 129.6204 13.49992 130.1025 14.82178 130.5847 16.20616 131.0668 17.15923 131.5489 17.67830 132.0310 18.16560 132.5131 19.03168 132.9952 20.09092 133.4774 20.96837 133.9595 21.49427 134.4416 21.94735 134.9237 22.50358 135.4058 23.19907 135.8879 23.83413 136.3701 24.59516 136.8522 25.15996 137.3343 25.41000 137.8164 25.32225 138.2985 24.78650 138.7806 23.47823 139.2628 20.61117 139.7449 18.41983 140.2270 17.23006 140.7091 16.62262 141.1912 16.27657 141.6733 16.04821 142.1555 15.92850 142.6376 15.89602 143.1197 15.88421 143.6018 16.04391 144.0839 16.20793 144.5660 16.57478 145.0482 17.50278 145.5303 19.24934 146.0124 21.69642 146.4945 23.98892 146.9766 25.85098 147.4587 27.84931 147.9409 30.19868 148.4230 32.88585 148.9051 35.88728 149.3872 39.96178 149.8693 44.32459 150.3514 47.56738 150.8336 49.23616 151.3157 50.03619 151.7978 50.35445 152.2799 50.11073 152.7620 50.02100 153.2441 50.54814 153.7263 51.60422 154.2084 53.22015 154.6905 55.98782 155.1726 59.23882 155.6547 61.69350 156.1368 63.76401 156.6190 64.02691 157.1011 61.82771 157.5832 57.61253 158.0653 52.07745 158.5474 45.21098 159.0295 37.14496 159.5117 29.64752 159.9938 22.42010 160.4759 16.26096 160.9580 11.57173 161.4401 8.190422 161.9222 5.701935 162.4044 3.854614 162.8865 2.744171 163.3686 1.625763 163.8507 0.3285900 164.3328 0.8453140 164.8149 1.815544 165.2971 2.536163 165.7792 2.918205 166.2613 2.841331 166.7434 2.111732 167.2255 1.445236 167.7076 0.6608660 168.1898 4.7501002E-02 168.6719 0.1072690 169.1540 0.2318270 169.6361 0.7868420 170.1182 1.194992 170.6003 1.460068 171.0825 1.500534 171.5646 1.039948 172.0467 0.4131320 172.5288 5.4848000E-02 173.0109 0.1199570 173.4930 0.4290310 173.9752 0.7414860 174.4573 1.052628 174.9394 1.071068 175.4215 0.6498410 175.9036 0.1097110 176.3857 1.036148 176.8679 2.198112 177.3500 3.414299 177.8321 4.359100 178.3142 5.000450 178.7963 5.686615 179.2784 6.708923 179.7606 8.022484 180.2427 9.167297 180.7248 9.856651 181.2069 10.46278 181.6890 11.35484 182.1711 12.57570 182.6533 13.80345 183.1354 14.57740 183.6175 14.77640 184.0996 15.42281 184.5817 17.19299 185.0638 19.23313 185.5460 21.22266 186.0281 23.06852 186.5102 24.53499 186.9923 25.20596 187.4744 24.78266 187.9565 24.35614 188.4387 23.99158 188.9208 23.71155 189.4029 23.48119 189.8850 23.30327 190.3671 23.29947 190.8492 23.68759 191.3314 24.46220 191.8135 25.73045 192.2956 27.64777 192.7777 29.90580 193.2598 32.24187 193.7419 34.54727 194.2241 36.89754 194.7062 39.47055 195.1883 42.61951 195.6704 45.61093 196.1525 48.33376 196.6346 50.91304 197.1168 53.44823 197.5989 55.96574 198.0810 58.53667 198.5631 61.37697 199.0452 64.71865 199.5273 68.00838 200.0095 71.18878 200.4916 74.25359 200.9737 77.32908 201.4558 80.59303 201.9379 83.68124 202.4200 85.58878 202.9022 86.57298 203.3843 86.39561 203.8664 84.70956 204.3485 81.74431 204.8306 78.02787 205.3127 73.53488 205.7949 68.67427 206.2770 64.34058 206.7591 60.49665 207.2412 57.11690 207.7233 54.28104 208.2054 51.93341 208.6876 49.76930 209.1697 47.45900 209.6518 45.49521 210.1339 44.50484 210.6160 44.66887 211.0981 45.37105 211.5803 46.26079 212.0624 47.33694 212.5445 48.36948 213.0266 49.41588 213.5087 50.26553 213.9908 50.77690 214.4730 50.94617 214.9551 50.66321 215.4372 49.71670 215.9193 48.02238 216.4014 46.16854 216.8836 43.72035 217.3657 41.51167 217.8478 40.21286 218.3299 39.99121 218.8120 40.30077 219.2941 40.45059 219.7763 40.37756 220.2584 40.36465 220.7405 40.57394 221.2226 40.79347 221.7047 40.89146 222.1868 40.79665 222.6690 40.48750 223.1511 39.86126 223.6332 38.67473 224.1153 37.83684 224.5974 37.83138 225.0795 37.96160 225.5617 37.73112 226.0438 36.99114 226.5259 35.93091 227.0080 34.82919 227.4901 33.34167 227.9722 32.48808 228.4544 32.61134 228.9365 33.11281 229.4186 33.63958 229.9007 34.06352 230.3828 34.36754 230.8649 34.51463 231.3471 34.41772 231.8292 34.24582 232.3113 34.04802 232.7934 33.77296 233.2755 33.44684 233.7576 33.07379 234.2398 32.50459 234.7219 31.54990 235.2040 30.04259 235.6861 28.35092 236.1682 26.30650 236.6503 24.17024 237.1325 22.05486 237.6146 20.02159 238.0967 18.31786 238.5788 17.38988 239.0609 17.78135 239.5430 17.71700 240.0252 16.50587 240.5073 15.12811 240.9894 14.60598 241.4715 15.17831 241.9536 16.30692 242.4357 17.32982 242.9179 18.21175 243.4000 19.13097 243.8821 20.10972 244.3642 21.12871 244.8463 22.27366 245.3284 23.58496 245.8106 24.70611 246.2927 25.15722 246.7748 24.92602 247.2569 24.53222 247.7390 23.87047 248.2211 23.15967 248.7033 22.49194 249.1854 21.81750 249.6675 21.68599 250.1496 22.94886 250.6317 25.41172 251.1138 27.84349 251.5960 30.05186 252.0781 32.07670 252.5602 34.09094 253.0423 36.16650 253.5244 37.85735 254.0065 38.86879 254.4887 39.19761 254.9708 38.55827 255.4529 36.70203 255.9350 33.90274 256.4171 30.30517 256.8992 25.72752 257.3813 21.21732 257.8635 17.42314 258.3456 14.20907 258.8277 11.44882 259.3098 9.208664 259.7919 7.371910 260.2740 5.781654 260.7562 4.425758 261.2383 3.369911 261.7204 2.912109 262.2025 2.715141 262.6846 2.348114 263.1667 1.573433 263.6489 0.7168960 264.1310 0.2378010 264.6131 0.1849440 265.0952 0.2998350 265.5773 0.4970020 266.0594 0.7973180 266.5416 1.242020 267.0237 1.851501 267.5058 2.587860 267.9879 3.508224 268.4700 4.716286 268.9521 5.618256 269.4343 5.581848 269.9164 5.378456 270.3985 5.587189 270.8806 6.355751 271.3627 7.448242 271.8448 8.724487 272.3270 10.30975 272.8091 11.44497 273.2912 11.52343 273.7733 11.34505 274.2554 11.36761 274.7375 11.67184 275.2197 12.08131 275.7018 12.48083 276.1839 12.91486 276.6660 13.03746 277.1481 12.41502 277.6302 11.73415 278.1124 11.38542 278.5945 11.36629 279.0766 11.36838 279.5587 11.18337 280.0408 10.84457 280.5229 10.02232 281.0051 8.004211 281.4872 6.083130 281.9693 4.921959 282.4514 4.389801 282.9335 3.881248 283.4156 2.738220 283.8978 0.9313280 284.3799 0.1323170 284.8620 0.2195660 285.3441 0.6993710 285.8262 0.8007810 286.3083 0.6780400 286.7905 0.7703930 287.2726 1.516312 287.7547 2.786461 288.2368 3.281776 288.7189 2.179199 289.2010 1.239502 289.6832 1.026810 290.1653 1.267624 290.6474 1.533440 291.1295 1.587120 291.6116 1.465523 292.0938 1.322456 292.5759 1.200089 293.0580 0.9959110 293.5401 0.5710680 294.0222 0.1443710 294.5043 6.0653999E-02 294.9865 6.3789003E-02 295.4686 0.3793330 295.9507 0.4764020 296.4328 5.6968998E-02 296.9149 0.1891170 297.3970 0.4775160 297.8792 1.424904 298.3613 2.115585 298.8434 2.390129 299.3255 2.603867 299.8076 3.483490 300.2897 5.574081 300.7719 7.304054 301.2540 8.162651 301.7361 8.962158 302.2182 10.12451 302.7003 11.77946 303.1824 13.93226 303.6646 16.69984 304.1467 20.32610 304.6288 23.50526 305.1109 25.70161 305.5930 28.08128 306.0751 31.37256 306.5573 35.36092 307.0394 39.25685 307.5215 42.37389 308.0036 44.71838 308.4857 47.11660 308.9678 49.66346 309.4500 52.15669 309.9321 54.35541 310.4142 56.48610 310.8963 58.96268 311.3784 62.07472 311.8605 65.77615 312.3427 69.68355 312.8248 74.10384 313.3069 78.39293 313.7890 82.26467 314.2711 86.01721 314.7532 90.04523 315.2354 94.51536 315.7175 99.39229 316.1996 104.5535 316.6817 110.2342 317.1638 115.8875 317.6459 120.9048 318.1281 126.1573 318.6102 132.4677 319.0923 140.0760 319.5744 148.5000 320.0565 157.0685 320.5386 166.1134 321.0208 174.4677 321.5029 182.3546 321.9850 189.4432 322.4671 195.8023 322.9492 201.3028 323.4313 205.4597 323.9135 207.9333 324.3956 208.8643 324.8777 207.2033 325.3598 202.8650 325.8419 196.0021 326.3240 185.4813 326.8062 172.2306 327.2883 158.3007 327.7704 144.9812 328.2525 132.3331 328.7346 120.9543 329.2167 111.0821 329.6989 102.3352 330.1810 95.11597 330.6631 88.80985 331.1452 82.61157 331.6273 76.06973 332.1094 69.38885 332.5916 63.21967 333.0737 57.78325 333.5558 52.52672 334.0379 47.22885 334.5200 42.08096 335.0021 37.25474 335.4843 32.79428 335.9664 28.79478 336.4485 25.48383 336.9306 23.00153 337.4127 20.78316 337.8948 18.80894 338.3770 17.03397 338.8591 15.45388 339.3412 14.05408 339.8233 12.81886 340.3055 11.68192 340.7876 10.62370 341.2697 9.919945 341.7518 10.06585 342.2339 10.09429 342.7160 9.522018 343.1982 8.524910 343.6803 7.557655 344.1624 6.908012 344.6445 6.538841 345.1266 6.318268 345.6087 6.543129 346.0909 6.406158 346.5730 5.418953 347.0551 4.056877 347.5372 2.887199 348.0193 2.110451 348.5014 1.685425 348.9836 1.660995 349.4657 2.272736 349.9478 2.490517 350.4299 1.635620 350.9120 0.5342030 351.3941 0.2093580 351.8763 0.4839710 352.3584 0.6278760 352.8405 1.083214 353.3226 1.872757 353.8047 2.211075 354.2868 1.552948 354.7690 0.8717960 355.2511 0.9148330 355.7332 1.526520 356.2153 1.980751 356.6974 1.560493 357.1795 0.5631640 357.6617 0.2471850 358.1438 0.9778750 358.6259 1.658730 359.1080 1.557076 359.5901 1.021889 360.0722 0.6058430 360.5544 0.5769200 361.0365 0.6687620 361.5186 0.3690410 362.0007 0.4190370 362.4828 0.7891310 362.9649 0.1556320 363.4471 1.411400 363.9292 1.756401 364.4113 0.9068910 364.8934 0.1269530 365.3755 0.5505830 365.8576 0.4695130 366.3398 0.4855270 366.8219 0.8187790 367.3040 1.160934 367.7861 1.129227 368.2682 0.7639850 368.7503 0.4738690 369.2325 0.3593060 369.7146 0.4407880 370.1967 0.8461690 370.6788 1.647339 371.1609 2.382515 371.6430 2.488922 372.1252 2.228790 372.6073 2.480804 373.0894 4.056686 373.5715 5.625755 374.0536 5.896355 374.5357 5.085686 375.0179 4.496284 375.5000 4.767754 375.9821 5.654839 376.4642 6.604721 376.9463 7.765480 377.4284 8.649796 377.9106 8.808144 378.3927 8.627487 378.8748 8.910400 379.3569 9.931725 379.8390 10.95260 380.3211 10.88347 380.8033 9.442429 381.2854 8.582893 381.7675 9.064613 382.2496 9.737503 382.7317 9.641945 383.2138 8.770287 383.6960 7.718681 384.1781 6.875488 384.6602 6.264961 385.1423 6.017700 385.6244 6.351135 386.1065 6.727859 386.5887 6.984039 387.0708 7.161713 387.5529 7.361214 388.0350 7.630051 388.5171 7.896202 388.9992 7.980721 389.4814 7.277222 389.9635 7.382591 390.4456 8.889114 390.9277 10.79826 391.4098 12.40523 391.8919 13.56008 392.3741 14.41496 392.8562 15.08949 393.3383 15.54725 393.8204 16.12965 394.3025 17.00503 394.7846 17.82419 395.2668 18.22525 395.7489 18.51056 396.2310 19.32406 396.7131 21.10100 397.1952 23.45782 397.6773 25.02411 398.1595 25.15428 398.6416 25.54747 399.1237 26.58468 399.6058 27.84453 400.0879 29.03291 400.5700 30.05783 401.0522 30.89998 401.5343 31.40646 402.0164 31.43229 402.4985 31.98786 402.9806 33.57388 403.4627 35.28273 403.9449 36.72575 404.4270 37.97130 404.9091 39.24840 405.3912 40.65800 405.8733 42.21970 406.3554 44.01274 406.8376 46.14285 407.3197 48.28446 407.8018 50.59225 408.2839 52.70853 408.7660 54.23994 409.2481 55.07593 409.7303 55.32370 410.2124 54.87219 410.6945 53.75451 411.1766 52.80746 411.6587 52.48296 412.1408 52.14513 412.6230 51.11801 413.1051 49.43652 413.5872 47.60567 414.0693 45.67094 414.5514 43.86026 415.0335 42.54540 415.5157 41.72582 415.9978 41.01658 416.4799 40.16132 416.9620 39.34063 417.4441 38.96127 417.9262 39.47600 418.4084 39.80755 418.8905 39.49271 419.3726 38.55787 419.8547 36.90251 420.3368 34.33784 420.8189 31.31902 421.3011 28.67709 421.7832 26.60475 422.2653 24.44682 422.7474 22.12538 423.2295 19.66688 423.7116 16.87862 424.1938 13.87292 424.6759 11.25191 425.1580 9.521469 425.6401 8.615517 426.1222 7.435493 426.6043 5.388954 427.0865 3.800232 427.5686 3.334778 428.0507 3.438942 428.5328 3.285133 429.0149 2.545044 429.4970 1.569000 429.9792 0.9787830 430.4613 0.9656070 430.9434 0.9453200 431.4255 0.8802950 431.9076 0.8314360 432.3897 0.8571400 432.8719 0.9356460 433.3540 0.9922870 433.8361 0.9688720 434.3182 0.8730240 434.8003 0.7548290 435.2824 0.6044540 435.7646 0.4469450 436.2467 0.2088700 436.7288 5.1420000E-03 437.2109 1.1574000E-02 437.6930 0.2862700 438.1751 0.5834730 438.6573 0.5538480 439.1394 0.1681370 439.6215 0.1510620 440.1036 0.4282680 440.5857 0.5235520 441.0678 0.3260650 441.5500 0.1205670 442.0321 0.6461330 442.5142 1.139984 442.9963 1.669037 443.4784 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