#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:07 +0300 (Thu, 26 Apr 2018) $ #$Revision: 542 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310001.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_2310001 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 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 R080022.rod _rod_data_source.block 3500000 _rod_database.code 2310001 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 148.5071 0.0000000E+00 148.9893 0.2072830 149.4714 0.3938410 149.9535 0.4875370 150.4356 0.4028890 150.9177 0.3526500 151.3998 0.4648090 151.8820 0.6462670 152.3641 0.7135770 152.8462 0.6699220 153.3283 0.5809560 153.8104 0.4328650 154.2925 0.1366810 154.7747 1.3454000E-02 155.2568 1.3237000E-02 155.7389 5.9604999E-02 156.2210 0.3413120 156.7031 0.7365530 157.1852 1.063992 157.6673 1.204601 158.1495 1.077145 158.6316 1.006031 159.1137 1.065258 159.5958 1.164787 160.0779 1.143127 160.5600 0.9931530 161.0422 0.8043040 161.5243 0.7438430 162.0064 0.9143030 162.4885 0.9633660 162.9706 0.7276940 163.4527 0.4029120 163.9349 0.2311730 164.4170 0.2659550 164.8991 0.4569240 165.3812 0.6985870 165.8633 0.8652130 166.3454 0.9784220 166.8276 0.9906600 167.3097 0.9081800 167.7918 0.8435940 168.2739 0.8552360 168.7560 0.8871120 169.2381 0.8655070 169.7203 0.7585720 170.2024 0.6795040 170.6845 0.7748110 171.1666 1.074631 171.6487 1.320858 172.1308 1.390772 172.6130 1.389486 173.0951 1.387579 173.5772 1.374691 174.0593 1.368961 174.5414 1.451237 175.0235 1.757999 175.5057 1.848125 175.9878 1.530897 176.4699 1.053326 176.9520 0.6124950 177.4341 0.2814750 177.9162 4.9065001E-02 178.3984 0.1091730 178.8805 0.1531330 179.3626 0.1692330 179.8447 0.1594910 180.3268 0.1416700 180.8089 0.1419090 181.2911 0.1734090 181.7732 0.2192800 182.2553 0.1682640 182.7374 0.1079410 183.2195 0.3450360 183.7016 0.4610460 184.1838 0.5041960 184.6659 0.5683780 185.1480 0.7151410 185.6301 0.9327720 186.1122 1.100183 186.5943 1.140160 187.0765 1.218544 187.5586 1.440327 188.0407 1.765589 188.5228 2.059443 189.0049 2.227364 189.4870 2.282339 189.9692 2.355799 190.4513 2.501852 190.9334 2.621290 191.4155 2.617571 191.8976 2.499084 192.3797 2.402681 192.8619 2.428900 193.3440 2.548056 193.8261 2.664047 194.3082 2.768919 194.7903 2.866348 195.2724 2.997086 195.7546 3.183573 196.2367 3.258526 196.7188 2.913195 197.2009 2.422325 197.6830 2.173697 198.1651 2.394470 198.6473 2.844736 199.1294 3.104074 199.6115 3.100279 200.0936 3.080128 200.5757 3.172119 201.0578 3.315245 201.5400 3.446829 202.0221 3.566750 202.5042 3.634785 202.9863 3.521839 203.4684 3.145460 203.9505 2.707611 204.4327 2.179701 204.9148 1.660311 205.3969 1.293955 205.8790 1.185299 206.3611 1.373318 206.8432 1.466877 207.3254 1.373148 207.8075 1.288542 208.2896 1.260418 208.7717 1.268820 209.2538 1.274641 209.7359 1.255899 210.2181 1.225765 210.7002 1.283352 211.1823 1.473181 211.6644 1.679024 212.1465 1.923538 212.6286 2.179571 213.1108 2.402508 213.5929 2.556818 214.0750 2.643450 214.5571 2.837463 215.0392 3.204700 215.5213 3.586720 216.0035 3.980713 216.4856 4.364460 216.9677 4.683113 217.4498 4.886942 217.9319 4.990995 218.4140 5.231003 218.8962 5.674671 219.3783 6.148031 219.8604 6.625746 220.3425 7.086672 220.8246 7.481062 221.3067 7.769806 221.7889 7.962942 222.2710 8.163063 222.7531 8.361429 223.2352 8.578148 223.7173 8.831188 224.1994 9.114769 224.6816 9.411173 225.1637 9.732733 225.6458 10.04697 226.1279 10.25924 226.6100 10.32547 227.0921 10.33661 227.5743 10.31977 228.0564 10.28181 228.5385 10.29927 229.0206 10.46098 229.5027 10.68729 229.9848 10.79807 230.4670 10.71721 230.9491 10.60416 231.4312 10.56390 231.9133 10.59557 232.3954 10.74444 232.8775 11.13337 233.3597 11.60994 233.8418 11.97881 234.3239 12.21102 234.8060 12.33299 235.2881 12.33107 235.7702 12.18598 236.2524 12.08914 236.7345 12.21302 237.2166 12.38063 237.6987 12.44686 238.1808 12.38331 238.6629 12.21039 239.1451 11.96151 239.6272 11.64863 240.1093 11.21623 240.5914 10.49905 241.0735 9.723228 241.5556 9.050575 242.0378 8.515114 242.5199 8.071804 243.0020 7.652140 243.4841 7.245632 243.9662 6.915873 244.4483 6.742172 244.9305 6.600555 245.4126 6.396601 245.8947 6.114386 246.3768 5.828070 246.8589 5.652353 247.3410 5.637489 247.8232 5.574612 248.3053 5.433201 248.7874 5.250126 249.2695 5.011986 249.7516 4.730988 250.2337 4.475357 250.7159 4.363024 251.1980 4.495756 251.6801 4.492981 252.1622 4.202311 252.6443 3.903460 253.1264 3.794010 253.6086 3.876181 254.0907 3.978273 254.5728 3.855457 255.0549 3.348024 255.5370 3.110201 256.0191 3.366980 256.5013 3.665205 256.9834 3.753466 257.4655 3.618010 257.9476 3.403309 258.4297 3.266844 258.9118 3.232841 259.3940 3.175789 259.8761 3.119102 260.3582 3.025684 260.8403 2.877848 261.3224 2.675138 261.8045 2.415691 262.2867 2.084173 262.7688 1.655151 263.2509 1.344513 263.7330 1.225851 264.2151 1.134069 264.6972 1.009491 265.1794 0.8440670 265.6615 0.6372760 266.1436 0.3800720 266.6257 6.6354997E-02 267.1078 0.1547930 267.5899 0.3304560 268.0721 0.3965970 268.5542 0.2195840 269.0363 0.1093430 269.5184 0.3317720 270.0005 0.2470840 270.4826 0.1163310 270.9648 0.3258690 271.4469 0.3418060 271.9290 0.2858940 272.4111 0.1569770 272.8932 1.3340000E-02 273.3753 0.1499440 273.8575 0.2024770 274.3396 0.1933290 274.8217 0.2410550 275.3038 0.3792060 275.7859 0.5216790 276.2680 0.6360860 276.7502 0.7357730 277.2323 0.8590580 277.7144 1.033051 278.1965 1.224340 278.6786 1.317739 279.1607 1.233917 279.6429 1.214046 280.1250 1.408068 280.6071 1.699818 281.0892 1.865555 281.5713 1.810944 282.0534 1.638948 282.5356 1.550131 283.0177 1.563074 283.4998 1.570728 283.9819 1.561754 284.4640 1.528032 284.9461 1.455235 285.4283 1.338287 285.9104 1.187283 286.3925 0.9851650 286.8746 0.7151640 287.3567 0.5425970 287.8388 0.5390700 288.3210 0.6357210 288.8031 0.7803270 289.2852 0.9759790 289.7673 1.114632 290.2494 1.020981 290.7315 0.7114450 291.2137 0.5236870 291.6958 0.6488630 292.1779 0.8443030 292.6600 0.8125130 293.1421 0.5201780 293.6242 0.2132450 294.1064 9.6348003E-02 294.5885 0.1430050 295.0706 0.1904370 295.5527 0.2700810 296.0348 0.3124140 296.5169 0.1997070 296.9991 5.9649002E-02 297.4812 0.2365410 297.9633 0.1566330 298.4454 0.1158960 298.9275 0.3440090 299.4096 0.5034030 299.8918 0.6360970 300.3739 0.7861080 300.8560 0.9445460 301.3381 1.036201 301.8202 0.9821190 302.3023 0.8763340 302.7845 0.9137010 303.2666 1.151827 303.7487 1.393047 304.2308 1.508743 304.7129 1.532163 305.1950 1.584028 305.6772 1.707668 306.1593 1.862212 306.6414 2.009171 307.1235 2.155736 307.6056 2.266138 308.0877 2.312962 308.5699 2.313474 309.0520 2.291878 309.5341 2.230837 310.0162 2.215478 310.4983 2.396873 310.9804 2.738525 311.4626 2.997876 311.9447 3.047506 312.4268 2.997891 312.9089 3.015088 313.3910 3.120141 313.8731 3.236602 314.3553 3.285466 314.8374 3.292290 315.3195 3.341927 315.8016 3.465879 316.2837 3.630311 316.7658 3.804152 317.2480 3.986915 317.7301 4.188143 318.2122 4.437457 318.6943 4.703640 319.1764 4.906558 319.6585 4.978300 320.1407 5.064068 320.6228 5.339367 321.1049 5.765514 321.5870 6.054804 322.0691 6.038475 322.5512 5.847323 323.0334 5.725413 323.5155 5.676052 323.9976 5.680304 324.4797 5.769554 324.9618 5.902814 325.4439 5.978585 325.9261 5.980116 326.4082 5.929636 326.8903 5.825306 327.3724 5.658533 327.8545 5.476582 328.3366 5.278451 328.8188 5.067154 329.3009 4.878536 329.7830 4.727993 330.2651 4.570910 330.7472 4.330102 331.2293 4.020685 331.7115 3.770300 332.1936 3.657189 332.6757 3.581153 333.1578 3.417528 333.6399 3.160583 334.1220 2.934621 334.6042 2.831281 335.0863 2.826344 335.5684 2.808046 336.0505 2.803289 336.5326 2.753957 337.0147 2.567382 337.4969 2.282867 337.9790 2.085545 338.4611 2.075596 338.9432 2.185144 339.4253 2.258524 339.9074 2.281838 340.3896 2.309483 340.8717 2.367245 341.3538 2.443564 341.8359 2.534445 342.3180 2.654533 342.8001 2.730861 343.2823 2.599305 343.7644 2.226120 344.2465 2.007404 344.7286 2.140092 345.2107 2.401251 345.6928 2.558849 346.1750 2.580719 346.6571 2.519026 347.1392 2.395606 347.6213 2.209930 348.1034 2.093526 348.5855 2.111173 349.0677 2.142058 349.5498 2.121410 350.0319 2.047486 350.5140 1.917801 350.9961 1.706639 351.4782 1.450114 351.9604 1.321604 352.4425 1.403810 352.9246 1.489696 353.4067 1.517323 353.8888 1.505735 354.3709 1.510916 354.8531 1.562174 355.3352 1.570622 355.8173 1.360565 356.2994 0.7557600 356.7815 0.3459570 357.2636 0.2867260 357.7458 0.3861260 358.2279 0.5015780 358.7100 0.5945300 359.1921 0.6240840 359.6742 0.5311570 360.1563 0.2813590 360.6385 0.1176210 361.1206 0.1016660 361.6027 0.1057970 362.0848 3.7943002E-02 362.5669 7.5297996E-02 363.0490 0.1262250 363.5312 2.7245000E-02 364.0133 0.1909680 364.4954 0.2724370 364.9775 7.6186001E-02 365.4596 8.1018001E-02 365.9417 0.1044210 366.4239 6.1847001E-02 366.9060 5.6922998E-02 367.3881 0.1315860 367.8702 0.2342030 368.3523 0.2553880 368.8344 0.1071810 369.3166 1.9177999E-02 369.7987 6.3570999E-02 370.2808 0.1127730 370.7629 3.6212999E-02 371.2450 0.1611880 371.7271 0.3395900 372.2093 0.3306530 372.6914 8.6139999E-02 373.1735 3.2347001E-02 373.6556 3.5696000E-02 374.1377 0.1626480 374.6198 0.3571950 375.1020 0.5713570 375.5841 0.7179630 376.0662 0.7349450 376.5483 0.6568730 377.0304 0.6504610 377.5125 0.7661640 377.9947 0.8774170 378.4768 0.9273690 378.9589 0.9823670 379.4410 1.145503 379.9231 1.448063 380.4052 1.768343 380.8874 1.888432 381.3695 1.722794 381.8516 1.656425 382.3337 1.777983 382.8158 1.965762 383.2979 2.170470 383.7801 2.374757 384.2622 2.571374 384.7443 2.774577 385.2264 2.980297 385.7085 3.118607 386.1906 3.132358 386.6728 3.160578 387.1549 3.274208 387.6370 3.432375 388.1191 3.571925 388.6012 3.664387 389.0833 3.729907 389.5655 3.800950 390.0476 3.876779 390.5297 3.959360 391.0118 4.055665 391.4939 4.157416 391.9760 4.244179 392.4582 4.312282 392.9403 4.418730 393.4224 4.671153 393.9045 5.028809 394.3866 5.231223 394.8687 5.200340 395.3509 5.072916 395.8330 4.914583 396.3151 4.745955 396.7972 4.643024 397.2793 4.697382 397.7614 4.804905 398.2436 4.808926 398.7257 4.701843 399.2078 4.581160 399.6899 4.506973 400.1720 4.453382 400.6541 4.360660 401.1363 4.203355 401.6184 4.051357 402.1005 3.937234 402.5826 3.860707 403.0647 3.835881 403.5468 3.885704 404.0290 3.937816 404.5111 3.852631 404.9932 3.609229 405.4753 3.471736 405.9574 3.559142 406.4395 3.729365 406.9217 3.877238 407.4038 3.984467 407.8859 4.010621 408.3680 3.903285 408.8501 3.677503 409.3322 3.539330 409.8144 3.539166 410.2965 3.554555 410.7786 3.555758 411.2607 3.540663 411.7428 3.489131 412.2249 3.390240 412.7071 3.301476 413.1892 3.345562 413.6713 3.690310 414.1534 3.860644 414.6355 3.747676 415.1176 3.548717 415.5998 3.395180 416.0819 3.300924 416.5640 3.211409 417.0461 3.070568 417.5282 2.876907 418.0103 2.757915 418.4925 2.841322 418.9746 2.860637 419.4567 2.695275 419.9388 2.448673 420.4209 2.272425 420.9030 2.238991 421.3852 2.274620 421.8673 2.201540 422.3494 1.942959 422.8315 1.767368 423.3136 1.812898 423.7957 1.853118 424.2779 1.733836 424.7600 1.460213 425.2421 1.156082 425.7242 0.9051030 426.2063 0.7124340 426.6884 0.6176940 427.1706 0.6644540 427.6527 0.7238920 428.1348 0.7720470 428.6169 0.7936480 429.0990 0.7498570 429.5811 0.6132900 430.0633 0.4380850 430.5454 0.2775630 431.0275 0.1302870 431.5096 3.1893000E-02 431.9917 2.1681000E-02 432.4738 3.4155998E-02 432.9560 1.2235000E-02 433.4381 0.1165040 433.9202 0.1963140 434.4023 0.2005770 434.8844 0.1583160 435.3665 0.1022180 435.8487 2.8692000E-02 436.3308 6.9459998E-03 436.8129 0.1359650 437.2950 0.3600370 437.7771 0.4454850 438.2592 0.2434260 438.7414 5.5815000E-02 439.2235 9.8572001E-02 439.7056 0.2801480 440.1877 0.3766370 440.6698 0.3030200 441.1519 0.1286240 441.6341 4.7036000E-02 442.1162 0.2417480 442.5983 0.3788500 443.0804 0.4317530 443.5625 0.4429200 444.0446 0.4274330 444.5268 0.3966110 445.0089 0.3800150 445.4910 0.4051480 445.9731 0.4634210 446.4552 0.4711300 446.9373 0.2937850 447.4195 0.2279620 447.9016 0.4118950 448.3837 0.6858260 448.8658 0.8611080 449.3479 0.8853240 449.8300 0.8606280 450.3122 0.9365230 450.7943 1.144222 451.2764 1.335561 451.7585 1.520654 452.2406 1.679005 452.7227 1.767179 453.2049 1.821507 453.6870 1.932393 454.1691 2.180702 454.6512 2.480746 455.1333 2.586372 455.6154 2.413850 456.0976 2.297160 456.5797 2.401643 457.0618 2.568739 457.5439 2.692786 458.0260 2.757748 458.5081 2.779108 458.9903 2.728470 459.4724 2.638218 459.9545 2.643559 460.4366 2.794470 460.9187 2.941175 461.4008 2.931710 461.8830 2.830280 462.3651 2.796362 462.8472 2.915225 463.3293 3.048130 463.8114 3.080432 464.2935 3.036641 464.7756 2.995719 465.2578 2.975983 465.7399 3.000584 466.2220 3.140137 466.7041 3.455754 467.1862 3.629572 467.6683 3.544760 468.1505 3.363502 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