#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:36:17 +0300 (Thu, 24 May 2018) $ #$Revision: 764 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310006.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_2310006 loop_ _publ_author_name 'Megaw, H. D.' _publ_section_title ; The structure of afwillite, Ca3(SiO3OH)2*2H2O Locality: Scawt Hill, Northern Ireland ; _journal_name_full 'Acta Crystallographica' _journal_page_first 477 _journal_page_last 491 _journal_paper_doi 10.1107/S0365110X52001404 _journal_volume 5 _journal_year 1952 _chemical_compound_source R080022 _chemical_formula_sum 'Ca3 H6 O10 Si2' _chemical_name_mineral Afwillite _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 134.80 _cell_angle_gamma 90 _cell_length_a 16.27 _cell_length_b 5.632 _cell_length_c 13.23 _cell_volume 860.212 _exptl_crystal_density_diffrn 2.644 _cod_original_cell_volume 860.213 _cod_original_formula_sum 'Ca3 Si2 O10 H6' _cod_database_code 9007428 _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 R080022.rod _rod_data_source.block 3500000 _rod_database.code 2310006 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 9007428 COD http://www.crystallography.net/cod/9007428.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 142.5821 0.0000000E+00 143.0643 5.7204999E-02 143.5464 0.6471560 144.0285 1.262558 144.5106 1.810867 144.9927 2.391464 145.4748 3.076874 145.9570 3.761444 146.4391 4.118179 146.9212 3.967575 147.4033 3.677933 147.8854 3.450409 148.3675 3.492966 148.8497 3.248138 149.3318 2.572327 149.8139 1.580719 150.2960 0.9369200 150.7781 0.9050290 151.2602 1.027069 151.7424 1.073425 152.2245 1.068176 152.7066 1.133560 153.1887 1.064285 153.6708 0.8400420 154.1529 0.9812320 154.6351 2.020004 155.1172 3.264008 155.5993 4.120102 156.0814 3.728363 156.5635 3.834137 157.0456 5.139069 157.5278 7.655975 158.0099 9.831604 158.4920 11.05881 158.9741 11.96829 159.4562 13.12482 159.9383 15.48227 160.4205 17.44125 160.9026 18.53104 161.3847 18.99860 161.8668 19.35057 162.3489 19.31049 162.8310 18.87993 163.3132 17.89027 163.7953 16.24019 164.2774 14.44196 164.7595 12.59718 165.2416 10.69286 165.7237 8.931427 166.2059 7.184845 166.6880 5.685089 167.1701 4.778305 167.6522 5.007050 168.1343 5.625511 168.6164 6.055023 169.0986 6.164215 169.5807 6.468864 170.0628 7.482635 170.5449 8.940659 171.0270 10.32217 171.5091 11.23605 171.9913 12.02677 172.4734 13.14274 172.9555 14.81599 173.4376 16.25588 173.9197 16.72923 174.4018 16.42613 174.8840 15.84544 175.3661 15.46312 175.8482 14.91605 176.3303 13.63743 176.8124 11.34913 177.2945 8.759644 177.7767 6.494034 178.2588 4.519478 178.7409 2.815987 179.2230 1.332794 179.7051 8.8440001E-02 180.1872 0.8395460 180.6694 1.405357 181.1515 1.739380 181.6336 2.048264 182.1157 2.307571 182.5978 2.340172 183.0799 2.021667 183.5621 1.382278 184.0442 0.4639130 184.5263 0.8512340 185.0084 2.278870 185.4905 3.345413 185.9726 4.055862 186.4547 4.650948 186.9369 5.282867 187.4190 5.950516 187.9011 6.628807 188.3832 7.324837 188.8653 8.027664 189.3474 8.800255 189.8296 9.659203 190.3117 10.31323 190.7938 10.40366 191.2759 10.00214 191.7580 9.687851 192.2401 9.659195 192.7223 9.765755 193.2044 9.520004 193.6865 8.886009 194.1686 8.146362 194.6507 7.481422 195.1328 6.894539 195.6150 6.556183 196.0971 6.571587 196.5792 6.852753 197.0613 6.979988 197.5434 6.880814 198.0255 6.963326 198.5077 7.723228 198.9898 9.188507 199.4719 10.64499 199.9540 11.97119 200.4361 13.22490 200.9182 14.28645 201.4004 15.16341 201.8825 15.80360 202.3646 16.19789 202.8467 16.36776 203.3288 16.08794 203.8109 15.15065 204.2931 13.66204 204.7752 12.56925 205.2573 11.97961 205.7394 11.52856 206.2215 10.72555 206.7036 9.439041 207.1858 8.558662 207.6679 8.328316 208.1500 8.722359 208.6321 9.410202 209.1142 10.49791 209.5963 11.67497 210.0785 12.54704 210.5606 12.96648 211.0427 13.64908 211.5248 14.84473 212.0069 16.55246 212.4890 18.10678 212.9712 19.45083 213.4533 20.64465 213.9354 21.71643 214.4175 22.61156 214.8996 23.62372 215.3817 24.93394 215.8639 26.53177 216.3460 27.60360 216.8281 27.88641 217.3102 27.99846 217.7923 28.64978 218.2744 30.03581 218.7566 31.45641 219.2387 32.74370 219.7208 33.90504 220.2029 35.00831 220.6850 35.96390 221.1671 36.95994 221.6493 38.19247 222.1314 39.72121 222.6135 41.37251 223.0956 43.03586 223.5777 44.71821 224.0598 46.82969 224.5420 49.83364 225.0241 52.77509 225.5062 54.63814 225.9883 55.02456 226.4704 55.13849 226.9525 55.19891 227.4347 55.20801 227.9168 55.15343 228.3989 55.19257 228.8810 54.99779 229.3631 54.15585 229.8452 52.20634 230.3274 50.50577 230.8095 49.38761 231.2916 48.87585 231.7737 48.30039 232.2558 47.72740 232.7379 47.02438 233.2201 46.04623 233.7022 44.66943 234.1843 43.25767 234.6664 41.81723 235.1485 40.35683 235.6306 39.17232 236.1128 38.20335 236.5949 37.54301 237.0770 37.33563 237.5591 37.89108 238.0412 38.23996 238.5233 38.29809 239.0055 38.07703 239.4876 37.35477 239.9697 35.95354 240.4518 34.26416 240.9339 32.61704 241.4160 31.01675 241.8982 29.52405 242.3803 28.10459 242.8624 26.72871 243.3445 25.74048 243.8266 25.28155 244.3087 24.97632 244.7909 24.51217 245.2730 23.80949 245.7551 23.10650 246.2372 22.37088 246.7193 21.62086 247.2014 21.16415 247.6836 21.15504 248.1657 21.25448 248.6478 21.21886 249.1299 21.02264 249.6120 20.74515 250.0941 20.28811 250.5762 19.70172 251.0584 19.46216 251.5405 19.72029 252.0226 20.13709 252.5047 20.51744 252.9868 20.93034 253.4689 21.17233 253.9511 21.19067 254.4332 21.00588 254.9153 20.74134 255.3974 20.33403 255.8795 19.93594 256.3617 19.64850 256.8438 19.49978 257.3259 19.37550 257.8080 19.36561 258.2901 19.38249 258.7722 19.05829 259.2544 18.31088 259.7365 17.35915 260.2186 16.28419 260.7007 15.06957 261.1828 13.80769 261.6649 12.48769 262.1471 11.12663 262.6292 9.693863 263.1113 8.094452 263.5934 6.638504 264.0755 5.524002 264.5576 4.848061 265.0398 4.101730 265.5219 3.166214 266.0040 2.218369 266.4861 1.713066 266.9682 1.851982 267.4503 1.945038 267.9325 1.618332 268.4146 0.7186510 268.8967 7.0335001E-02 269.3788 0.3556750 269.8609 0.4991840 270.3430 0.1138690 270.8252 1.005623 271.3073 1.966599 271.7894 2.279694 272.2715 1.852219 272.7536 1.833054 273.2357 2.358406 273.7179 3.091713 274.2000 3.440300 274.6821 3.257965 275.1642 3.339844 275.6463 4.070992 276.1284 5.451683 276.6106 6.599037 277.0927 7.480576 277.5748 8.187660 278.0569 8.819046 278.5390 9.371536 279.0211 9.877640 279.5032 10.35533 279.9854 10.79644 280.4675 11.17464 280.9496 11.50977 281.4317 11.71585 281.9138 11.61938 282.3959 11.20519 282.8781 10.90955 283.3602 10.86361 283.8423 11.01993 284.3244 11.19463 284.8065 11.39301 285.2886 11.58138 285.7708 11.73183 286.2529 11.84400 286.7350 11.91876 287.2171 11.92542 287.6992 11.91496 288.1813 12.12289 288.6635 12.57021 289.1456 12.85012 289.6277 12.52023 290.1098 11.67322 290.5919 10.98258 291.0740 10.61774 291.5562 10.35198 292.0383 9.705215 292.5204 8.688431 293.0025 7.664734 293.4846 6.914856 293.9667 6.352638 294.4489 5.639732 294.9310 4.697060 295.4131 3.723000 295.8952 3.017403 296.3773 2.558144 296.8594 2.174438 297.3416 1.749802 297.8237 1.329605 298.3058 1.051308 298.7879 0.9447860 299.2700 0.8658370 299.7521 0.5456920 300.2343 8.7844998E-02 300.7164 0.1551280 301.1985 0.2176900 301.6806 0.8311310 302.1627 1.058228 302.6448 0.8610610 303.1270 0.5561140 303.6091 0.3901060 304.0912 0.3314210 304.5733 0.3045580 305.0554 0.3338850 305.5375 0.3518300 306.0197 0.2573550 306.5018 6.1188001E-02 306.9839 0.1045230 307.4660 7.7285998E-02 307.9481 4.5272999E-02 308.4302 0.1221010 308.9124 0.1296080 309.3945 4.9026001E-02 309.8766 0.1934050 310.3587 0.5627060 310.8408 0.8788150 311.3229 1.048454 311.8051 1.119476 312.2872 1.144302 312.7693 1.117332 313.2514 1.020988 313.7335 0.7615430 314.2156 0.3996890 314.6978 0.1105580 315.1799 2.8625000E-02 315.6620 3.7422001E-02 316.1441 0.2243730 316.6262 0.6020580 317.1083 0.9713970 317.5905 1.160515 318.0726 1.291206 318.5547 1.580086 319.0368 2.302895 319.5189 3.042610 320.0010 3.579292 320.4832 3.863663 320.9653 4.115585 321.4474 4.343704 321.9295 4.587761 322.4116 4.897606 322.8937 5.376480 323.3759 5.834312 323.8580 6.257973 324.3401 6.648277 324.8222 6.875786 325.3043 6.733444 325.7864 6.518829 326.2686 6.457657 326.7507 6.913574 327.2328 7.129166 327.7149 6.913651 328.1970 6.345451 328.6791 5.920143 329.1613 5.793915 329.6434 5.663025 330.1255 5.371979 330.6076 4.781425 331.0897 4.241631 331.5718 3.811195 332.0540 3.431847 332.5361 2.904907 333.0182 1.927032 333.5003 1.199921 333.9824 1.078636 334.4645 1.843353 334.9467 2.338409 335.4288 2.533226 335.9109 2.477142 336.3930 2.198502 336.8751 1.553207 337.3572 1.018570 337.8394 0.7515950 338.3215 0.7654040 338.8036 0.7884670 339.2857 0.8067930 339.7678 0.8590010 340.2499 1.003601 340.7321 1.254929 341.2142 1.504997 341.6963 1.751274 342.1784 1.973709 342.6605 2.023537 343.1426 1.855629 343.6248 1.722359 344.1069 1.864532 344.5890 2.266556 345.0711 2.641121 345.5532 2.950195 346.0353 3.198601 346.5175 3.405258 346.9996 3.570793 347.4817 3.635040 347.9638 3.431313 348.4459 3.076500 348.9280 3.054176 349.4102 3.455696 349.8923 3.952049 350.3744 4.143028 350.8565 4.069946 351.3386 3.892303 351.8207 3.539520 352.3029 3.179596 352.7850 3.126549 353.2671 3.383423 353.7492 3.709702 354.2313 4.118767 354.7134 4.426109 355.1956 4.277458 355.6777 3.163979 356.1598 1.919823 356.6419 1.376450 357.1240 1.428711 357.6061 1.508362 358.0883 1.238052 358.5704 0.8319850 359.0525 0.5301130 359.5346 0.3828350 360.0167 0.3101040 360.4988 0.2917630 360.9810 0.3110280 361.4631 0.3355330 361.9452 0.4318540 362.4273 0.4684070 362.9094 0.3134380 363.3915 0.1204150 363.8737 0.4071430 364.3558 0.2601700 364.8379 5.0972000E-02 365.3200 0.2287670 365.8021 4.3014999E-02 366.2842 0.1201170 366.7664 0.1167530 367.2485 5.6389000E-02 367.7306 0.1387180 368.2127 5.8334000E-02 368.6948 0.2633440 369.1769 0.2889860 369.6591 0.3039470 370.1412 0.5566560 370.6233 0.1703640 371.1054 0.6204150 371.5875 0.9185030 372.0696 0.4086530 372.5518 0.2219620 373.0339 0.6764830 373.5160 0.8640520 373.9981 1.145432 374.4802 1.574776 374.9623 2.051582 375.4445 2.387291 375.9266 2.504852 376.4087 2.709084 376.8908 3.127197 377.3729 3.750542 377.8550 4.251747 378.3372 4.599953 378.8193 4.890274 379.3014 5.185440 379.7835 5.483414 380.2656 5.853439 380.7477 6.298920 381.2299 6.830093 381.7120 7.545647 382.1941 8.448265 382.6762 9.351860 383.1583 10.12903 383.6404 10.77367 384.1226 11.24621 384.6047 11.51597 385.0868 11.76442 385.5689 12.28643 386.0510 13.01427 386.5331 13.67287 387.0153 14.00261 387.4974 14.22642 387.9795 14.70811 388.4616 15.46241 388.9437 16.25176 389.4258 16.83206 389.9080 17.32997 390.3901 17.92181 390.8722 18.74889 391.3543 19.57547 391.8364 20.26085 392.3185 20.80734 392.8007 21.23331 393.2828 21.40313 393.7649 21.54412 394.2470 21.84069 394.7291 22.40737 395.2112 22.88025 395.6934 22.90984 396.1755 22.81245 396.6576 23.06059 397.1397 24.22063 397.6218 25.31145 398.1039 25.93204 398.5861 26.01102 399.0682 26.29169 399.5503 27.02338 400.0324 27.87976 400.5145 28.61401 400.9966 29.17383 401.4788 29.68926 401.9609 30.14126 402.4430 30.55519 402.9251 30.99929 403.4072 31.34045 403.8893 31.92066 404.3714 32.96844 404.8535 34.67769 405.3357 36.02412 405.8178 36.82613 406.2999 37.48440 406.7820 38.62955 407.2641 40.35890 407.7462 42.00903 408.2284 43.39405 408.7105 44.52806 409.1926 45.59717 409.6747 46.60125 410.1568 47.54525 410.6389 48.41313 411.1211 49.21236 411.6032 50.05251 412.0853 51.00520 412.5674 51.90565 413.0495 52.64325 413.5316 53.18114 414.0138 53.31750 414.4959 52.78006 414.9780 51.83300 415.4601 50.88825 415.9422 49.96661 416.4243 48.92387 416.9065 47.62945 417.3886 46.13532 417.8707 44.54494 418.3528 42.85300 418.8349 41.09740 419.3170 39.25195 419.7992 37.31958 420.2813 35.41895 420.7634 33.51453 421.2455 31.65741 421.7276 29.91257 422.2097 28.37768 422.6919 26.79362 423.1740 24.89505 423.6561 22.92210 424.1382 21.20856 424.6203 20.03976 425.1024 18.97280 425.5846 17.92089 426.0667 16.87953 426.5488 15.76814 427.0309 14.56459 427.5130 13.33403 427.9951 12.07079 428.4773 10.69878 428.9594 9.432884 429.4415 8.317841 429.9236 7.373100 430.4057 6.523338 430.8878 5.768921 431.3700 5.058960 431.8521 4.352974 432.3342 3.651581 432.8163 3.099731 433.2984 2.719048 433.7805 2.415916 434.2627 2.126167 434.7448 1.840866 435.2269 1.433006 435.7090 0.7463680 436.1911 3.9452001E-02 436.6732 2.6397999E-02 437.1554 0.4669650 437.6375 0.8671570 438.1196 0.6429980 438.6017 6.8588004E-02 439.0838 0.4738240 439.5659 0.9755860 440.0481 1.257790 440.5302 0.9979170 441.0123 0.4453810 441.4944 1.8555000E-02 441.9765 8.2748003E-02 442.4586 3.0525001E-02 442.9408 0.1712570 443.4229 0.4851610 443.9050 0.6471410 444.3871 0.3319400 444.8692 3.2799002E-02 445.3513 0.1353450 445.8335 0.3467410 446.3156 0.5990300 446.7977 0.2405170 447.2798 0.4026180 447.7619 0.7527310 448.2440 0.2704770 448.7262 3.8033001E-02 449.2083 0.3826680 449.6904 1.342697 450.1725 2.105232 450.6546 2.571808 451.1367 2.953720 451.6189 3.414108 452.1010 3.996712 452.5831 4.515862 453.0652 4.945084 453.5473 5.322266 454.0294 5.751617 454.5116 6.244553 454.9937 6.712334 455.4758 7.117195 455.9579 7.464676 456.4400 7.779907 456.9221 8.059845 457.4043 8.354118 457.8864 8.792648 458.3685 9.292419 458.8506 9.613129 459.3327 9.648155 459.8148 9.551300 460.2970 9.502403 460.7791 9.475082 461.2612 9.383736 461.7433 9.090485 462.2254 8.769127 462.7076 8.588020 463.1897 8.570351 463.6718 8.575333 464.1539 8.451080 464.6360 8.348076 465.1181 8.419739 465.6003 8.929466 466.0824 9.376938 466.5645 9.608147 467.0466 9.668892 467.5287 9.735970 468.0108 9.913780 468.4930 10.02232 468.9751 9.998405 469.4572 9.829231 469.9393 9.567123 470.4214 9.169464 470.9035 8.717468 471.3857 8.245895 471.8678 7.640755 472.3499 7.421753 472.8320 7.861992 473.3141 8.667862 473.7962 8.744263 474.2784 8.003799 474.7605 7.172661 475.2426 6.622841 475.7247 6.336540 476.2068 6.267067 476.6889 6.441818 477.1711 6.644989 477.6532 6.577278 478.1353 6.340683 478.6174 6.221909 479.0995 6.373009 479.5816 6.614845 480.0638 6.736168 480.5459 6.770020 481.0280 6.840378 481.5101 7.056847 481.9922 7.310585 482.4743 7.462357 482.9565 7.446648 483.4386 7.617538 483.9207 8.394058 484.4028 9.313141 484.8849 9.888077 485.3670 9.437988 485.8492 9.276352 486.3313 9.862572 486.8134 11.01838 487.2955 11.80183 487.7776 11.84513 488.2597 11.94486 488.7419 12.48035 489.2240 13.60728 489.7061 14.37055 490.1882 14.63756 490.6703 14.73901 491.1524 15.03059 491.6346 15.53233 492.1167 16.14796 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