#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 12:50:49 +0300 (Thu, 26 Apr 2018) $ #$Revision: 445 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100000.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_8100000 loop_ _publ_author_name 'Chevrier, G.' 'Giester, G.' 'Zemann, J.' _publ_section_title ; Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2: Variation of the hydrogen bond system in the natrochalcite-type series Locality: synthetic ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 7 _journal_page_last 14 _journal_volume 206 _journal_year 1993 _chemical_compound_source R050152 _chemical_formula_structural RbCu2(SO4)2(OH)(H2O) _chemical_formula_sum 'Cu2 H3 O10 Rb S2' _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.11 _cell_angle_gamma 90 _cell_length_a 9.246 _cell_length_b 6.483 _cell_length_c 7.940 _cell_volume 427.369 _exptl_crystal_density_diffrn 3.417 _cod_original_formula_sum 'Rb Cu2 S2 O10 H3' _cod_database_code 9008429 _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 R050152.rod _rod_data_source.block 3500000 _rod_database.code 8100000 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 9008429 COD http://www.crystallography.net/cod/9008429.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 110.4415 0.0000000E+00 110.9236 5.1775999E-02 111.4057 1.8918000E-02 111.8878 2.9448999E-02 112.3699 5.5856001E-02 112.8520 0.2585170 113.3342 0.4896120 113.8163 0.7470200 114.2984 1.030614 114.7805 1.349796 115.2626 1.700174 115.7447 2.057300 116.2269 2.408399 116.7090 2.772743 117.1911 3.036440 117.6732 3.125450 118.1553 3.182123 118.6374 3.291919 119.1196 3.474263 119.6017 3.684763 120.0838 3.841772 120.5659 3.795959 121.0480 3.917946 121.5301 4.404967 122.0123 4.982557 122.4944 5.330141 122.9765 5.310059 123.4586 5.065943 123.9407 4.975912 124.4228 5.077257 124.9050 5.204960 125.3871 5.336541 125.8692 5.469202 126.3513 5.560457 126.8334 5.620140 127.3155 5.638121 127.7977 5.647500 128.2798 5.823318 128.7619 6.045645 129.2440 6.165064 129.7261 6.178232 130.2082 6.221281 130.6904 6.084284 131.1725 5.951029 131.6546 5.998005 132.1367 6.328539 132.6188 6.763247 133.1009 6.891592 133.5831 6.516458 134.0652 6.161001 134.5473 5.973656 135.0294 5.900513 135.5115 5.875486 135.9936 5.870152 136.4758 5.879080 136.9579 5.746798 137.4400 5.382149 137.9221 4.954718 138.4042 4.504557 138.8863 4.025955 139.3685 3.473918 139.8506 2.789036 140.3327 1.927070 140.8148 1.297268 141.2969 1.014595 141.7790 0.8229370 142.2612 0.5618050 142.7433 0.2246020 143.2254 5.9579000E-02 143.7075 0.1217400 144.1896 9.0735003E-02 144.6717 0.1980560 145.1539 0.1030110 145.6360 7.4948996E-02 146.1181 0.2064760 146.6002 0.2667400 147.0823 0.2800850 147.5644 0.2514930 148.0466 0.1872250 148.5287 0.1462770 149.0108 0.2026460 149.4929 0.3099000 149.9750 0.2987940 150.4571 5.3445000E-02 150.9393 0.2119840 151.4214 0.3119200 151.9035 0.2542660 152.3856 0.1593730 152.8677 0.1067560 153.3498 9.6491002E-02 153.8320 0.1316800 154.3141 0.2521960 154.7962 0.3958740 155.2783 0.5444400 155.7604 0.6917540 156.2425 0.8252330 156.7247 0.9279600 157.2068 0.9939510 157.6889 1.041860 158.1710 1.074798 158.6531 1.093246 159.1352 1.064862 159.6174 0.9903560 160.0995 0.9360220 160.5816 1.043544 161.0637 1.541295 161.5458 1.899149 162.0279 2.054593 162.5101 2.094728 162.9922 2.078606 163.4743 2.028966 163.9564 1.985457 164.4385 2.072309 164.9206 2.438238 165.4028 2.733694 165.8849 2.858024 166.3670 2.874792 166.8491 2.900340 167.3312 2.991417 167.8133 3.125414 168.2955 3.249753 168.7776 3.357624 169.2597 3.432251 169.7418 3.422009 170.2239 3.352229 170.7060 3.352834 171.1882 3.533498 171.6703 3.804749 172.1524 3.982709 172.6345 4.022647 173.1166 4.021547 173.5987 4.070834 174.0809 4.177013 174.5630 4.273809 175.0451 4.341213 175.5272 4.376543 176.0093 4.360799 176.4914 4.267722 176.9735 4.157858 177.4557 4.156981 177.9378 4.348350 178.4199 4.436797 178.9020 4.298753 179.3841 4.033272 179.8662 3.709799 180.3484 3.341906 180.8305 2.977686 181.3126 2.778383 181.7947 2.863579 182.2768 2.955691 182.7589 2.966590 183.2411 2.956737 183.7232 3.021095 184.2053 3.223456 184.6874 3.524730 185.1695 3.679209 185.6516 3.414385 186.1338 3.280463 186.6159 3.445747 187.0980 3.794208 187.5801 4.134341 188.0622 4.342868 188.5443 4.428282 189.0265 4.503269 189.5086 4.482281 189.9907 4.538671 190.4728 4.785289 190.9549 5.163039 191.4370 5.513945 191.9192 5.725250 192.4013 5.806796 192.8834 5.940853 193.3655 6.153751 193.8476 6.386373 194.3297 6.610644 194.8119 6.828581 195.2940 7.059212 195.7761 7.346585 196.2582 7.654660 196.7403 7.829327 197.2224 7.708145 197.7046 7.574800 198.1867 7.681812 198.6688 8.035472 199.1509 8.406915 199.6330 8.635806 200.1151 8.771091 200.5973 8.922362 201.0794 9.100142 201.5615 9.306260 202.0436 9.562527 202.5257 9.881695 203.0078 10.14839 203.4900 10.24655 203.9721 10.25367 204.4542 10.27536 204.9363 10.36507 205.4184 10.47980 205.9005 10.54985 206.3827 10.57146 206.8648 10.52489 207.3469 10.35294 207.8290 10.13472 208.3111 9.974041 208.7932 9.912996 209.2754 9.915364 209.7575 9.911061 210.2396 9.979736 210.7217 9.894376 211.2038 9.505499 211.6859 8.975234 212.1681 8.506554 212.6502 8.216441 213.1323 8.061337 213.6144 7.851102 214.0965 7.553538 214.5786 7.224188 215.0608 6.844134 215.5429 6.445030 216.0250 6.072019 216.5071 5.750745 216.9892 5.472405 217.4713 5.178586 217.9535 4.829170 218.4356 4.507519 218.9177 4.201222 219.3998 3.932820 219.8819 3.758390 220.3640 3.719077 220.8462 3.780422 221.3283 3.712471 221.8104 3.351446 222.2925 3.050228 222.7746 2.915311 223.2567 2.888060 223.7389 2.866559 224.2210 2.795308 224.7031 2.680476 225.1852 2.551343 225.6673 2.429152 226.1494 2.271802 226.6316 2.042933 227.1137 1.769951 227.5958 1.493182 228.0779 1.217061 228.5600 0.9761710 229.0421 0.9147870 229.5243 1.186582 230.0064 1.410082 230.4885 1.393087 230.9706 1.205209 231.4527 1.051692 231.9348 1.046284 232.4170 1.120181 232.8991 1.089286 233.3812 0.8964090 233.8633 0.7152430 234.3454 0.6439390 234.8275 0.6634860 235.3097 0.7022770 235.7918 0.7582940 236.2739 0.7897080 236.7560 0.7178500 237.2381 0.4990830 237.7202 0.3100830 238.2023 0.2991370 238.6845 0.4384070 239.1666 0.5354400 239.6487 0.4914710 240.1308 0.4089770 240.6129 0.4186020 241.0950 0.5350240 241.5772 0.6624040 242.0593 0.7559240 242.5414 0.8153380 243.0235 0.7897840 243.5056 0.5702850 243.9877 0.3261090 244.4699 0.2077810 244.9520 0.2251890 245.4341 0.2824260 245.9162 0.3097650 246.3983 0.3075370 246.8804 0.2840000 247.3626 0.1903330 247.8447 0.1229370 248.3268 0.1616130 248.8089 0.2974350 249.2910 0.4399220 249.7731 0.5186030 250.2553 0.5333470 250.7374 0.4989360 251.2195 0.3804040 251.7016 0.2544930 252.1837 0.1093270 252.6658 4.2357001E-02 253.1480 0.1479160 253.6301 0.1476510 254.1122 2.7476000E-02 254.5943 5.9441999E-02 255.0764 6.6568002E-02 255.5585 6.2454000E-02 256.0407 8.0375999E-02 256.5228 0.1131710 257.0049 0.1346790 257.4870 0.1180090 257.9691 6.1910000E-02 258.4513 2.8886000E-02 258.9334 0.1144890 259.4155 7.2705999E-02 259.8976 0.1771170 260.3797 0.2031760 260.8618 8.3848000E-02 261.3440 3.3505999E-02 261.8261 1.0856000E-02 262.3082 5.2099999E-02 262.7903 0.1462430 263.2724 6.7849003E-02 263.7545 0.1174070 264.2367 0.1242760 264.7188 0.2064220 265.2009 0.1259380 265.6830 9.9469997E-02 266.1651 0.2327580 266.6472 0.2753190 267.1294 0.1759670 267.6115 0.2632240 268.0936 1.7131999E-02 268.5757 6.3744001E-02 269.0578 0.2365750 269.5399 0.1455960 270.0220 0.2358950 270.5042 0.2571030 270.9863 3.5604000E-02 271.4684 0.2176020 271.9505 5.9865002E-02 272.4326 6.4571001E-02 272.9147 0.1143440 273.3969 0.1922090 273.8790 0.2544690 274.3611 0.3403080 274.8432 0.3591280 275.3253 0.2142230 275.8074 3.2077000E-02 276.2896 2.4630999E-02 276.7717 0.1017270 277.2538 0.3055300 277.7359 0.3868460 278.2180 0.2081460 278.7001 0.1128640 279.1823 0.1665820 279.6644 0.2718360 280.1465 0.3478570 280.6286 0.3717570 281.1107 0.3554820 281.5928 0.2918960 282.0750 0.1206100 282.5571 6.2426999E-02 283.0392 0.2287200 283.5213 0.4376310 284.0034 0.5288720 284.4855 0.4815820 284.9677 0.3961180 285.4498 0.3850240 285.9319 0.4782370 286.4140 0.5118110 286.8961 0.4431700 287.3782 0.3499110 287.8604 0.2695820 288.3425 0.2107770 288.8246 0.1887740 289.3067 0.2227710 289.7888 0.3154420 290.2709 0.3983800 290.7531 0.4915520 291.2352 0.5589910 291.7173 0.5704800 292.1994 0.5341520 292.6815 0.4880970 293.1636 0.4585440 293.6458 0.4392640 294.1279 0.3930870 294.6100 0.2642770 295.0921 0.1692710 295.5742 0.1868060 296.0563 0.2801210 296.5385 0.3481720 297.0206 0.3370080 297.5027 0.2736850 297.9848 0.2450290 298.4669 0.2922910 298.9490 0.2989340 299.4312 0.1802290 299.9133 4.9999999E-06 300.3954 0.1165270 300.8775 0.1228360 301.3596 5.6141999E-02 301.8417 3.1879000E-02 302.3239 0.1606860 302.8060 0.2429070 303.2881 0.2306600 303.7702 0.1688850 304.2523 0.1108470 304.7344 6.6568002E-02 305.2166 4.9309999E-02 305.6987 9.1845997E-02 306.1808 0.2013210 306.6629 0.2797810 307.1450 0.3304680 307.6271 0.3347750 308.1093 0.2261050 308.5914 2.1150000E-03 309.0735 0.1767180 309.5556 9.6573003E-02 310.0377 0.2214840 310.5198 0.3771890 311.0020 0.2013750 311.4841 3.0501001E-02 311.9662 0.1043570 312.4483 2.7231000E-02 312.9304 7.9720996E-02 313.4125 0.1529120 313.8947 0.1900100 314.3768 0.2000230 314.8589 0.1462060 315.3410 0.1042520 315.8231 0.1248250 316.3052 0.1931100 316.7874 0.2594520 317.2695 0.3193670 317.7516 0.3543110 318.2337 0.3258710 318.7158 0.2223090 319.1979 9.3264997E-02 319.6801 0.1194220 320.1622 0.3419890 320.6443 0.3924560 321.1264 0.1897020 321.6085 0.1023750 322.0906 0.1924890 322.5728 5.8414001E-02 323.0549 2.9135000E-02 323.5370 3.8986001E-02 324.0191 0.1655660 324.5012 0.2192150 324.9833 0.1746170 325.4655 0.1015960 325.9476 6.3621998E-02 326.4297 6.3238002E-02 326.9118 7.3678002E-02 327.3939 0.1111930 327.8760 0.1453910 328.3582 0.1414870 328.8403 9.9684998E-02 329.3224 6.5885998E-02 329.8045 7.7693000E-02 330.2866 0.1210790 330.7687 0.1072200 331.2509 4.2553999E-02 331.7330 0.1701210 332.2151 0.1717220 332.6972 8.0610000E-02 333.1793 6.3720001E-03 333.6614 6.2950002E-03 334.1436 5.1190998E-02 334.6257 5.9440002E-02 335.1078 3.3496998E-02 335.5899 1.9513000E-02 336.0720 0.1530130 336.5541 0.3001700 337.0363 0.3329710 337.5184 0.2031180 338.0005 1.0515000E-02 338.4826 9.7502001E-02 338.9647 0.1051530 339.4468 0.1004710 339.9290 7.9000004E-02 340.4111 5.7817999E-02 340.8932 6.3656002E-02 341.3753 9.8292999E-02 341.8574 0.1212680 342.3395 9.4021998E-02 342.8217 1.0613000E-02 343.3038 8.0757998E-02 343.7859 0.2146800 344.2680 0.3262340 344.7501 0.3762480 345.2322 0.3691010 345.7144 0.3208210 346.1965 0.2287310 346.6786 0.1097920 347.1607 6.7901000E-02 347.6428 0.1796520 348.1249 0.2611040 348.6071 0.2336170 349.0892 0.1481690 349.5713 8.9580998E-02 350.0534 9.1638997E-02 350.5355 0.1325410 351.0176 0.1721220 351.4998 0.2270500 351.9819 0.2463790 352.4640 0.1949620 352.9461 0.1249360 353.4282 8.4746003E-02 353.9103 8.3535001E-02 354.3925 0.1018080 354.8746 0.1212270 355.3567 0.1458450 355.8388 0.1452570 356.3209 5.4827999E-02 356.8030 2.7799999E-04 357.2852 7.2848000E-02 357.7673 0.2433220 358.2494 0.4136730 358.7315 0.5290710 359.2136 0.5945630 359.6957 0.6038400 360.1779 0.4822600 360.6600 0.3853960 361.1421 0.3667210 361.6242 0.3844620 362.1063 0.3680010 362.5884 0.2873600 363.0706 0.1897360 363.5527 0.1847730 364.0348 0.3912690 364.5169 0.5105700 364.9990 0.4750220 365.4811 0.4040320 365.9633 0.3940040 366.4454 0.4523970 366.9275 0.5093580 367.4096 0.5016520 367.8917 0.4043450 368.3738 0.3972820 368.8560 0.5542690 369.3381 0.7161000 369.8202 0.8445780 370.3023 0.9407970 370.7844 0.9932560 371.2665 0.9827740 371.7487 0.9293180 372.2308 0.9533030 372.7129 1.154146 373.1950 1.299616 373.6771 1.299056 374.1592 1.251374 374.6414 1.267094 375.1235 1.384713 375.6056 1.548958 376.0877 1.664946 376.5698 1.716104 377.0519 1.766652 377.5341 1.792925 378.0162 1.821331 378.4983 1.892252 378.9804 2.015002 379.4625 2.152229 379.9446 2.260378 380.4268 2.339041 380.9089 2.382615 381.3910 2.354062 381.8731 2.351408 382.3552 2.425356 382.8373 2.545443 383.3195 2.664920 383.8016 2.764156 384.2837 2.844110 384.7658 2.903437 385.2479 2.934990 385.7300 2.968860 386.2122 3.008247 386.6943 3.057666 387.1764 3.125504 387.6585 3.213720 388.1406 3.304337 388.6227 3.405439 389.1049 3.506945 389.5870 3.497406 390.0691 3.286327 390.5512 3.087369 391.0333 3.060387 391.5154 3.169421 391.9976 3.295541 392.4796 3.403210 392.9618 3.492392 393.4439 3.558793 393.9260 3.598500 394.4081 3.620735 394.8902 3.621016 395.3723 3.609670 395.8545 3.607551 396.3366 3.625812 396.8187 3.626315 397.3008 3.562144 397.7829 3.449186 398.2650 3.348952 398.7472 3.272974 399.2293 3.225669 399.7114 3.232438 400.1935 3.298550 400.6756 3.349155 401.1577 3.386679 401.6399 3.378360 402.1220 3.239327 402.6041 2.961965 403.0862 2.725950 403.5683 2.693874 404.0504 2.851259 404.5326 2.942643 405.0147 2.931478 405.4968 2.893242 405.9789 2.843184 406.4610 2.794137 406.9431 2.781018 407.4253 2.823750 407.9074 2.892210 408.3895 2.911331 408.8716 2.795172 409.3537 2.795892 409.8358 3.043072 410.3180 3.346192 410.8001 3.527574 411.2822 3.566379 411.7643 3.561181 412.2464 3.616606 412.7285 3.748120 413.2107 3.764565 413.6928 3.515501 414.1749 3.328747 414.6570 3.351444 415.1391 3.508042 415.6212 3.653078 416.1034 3.710455 416.5855 3.730500 417.0676 3.858944 417.5497 4.227717 418.0318 4.472124 418.5139 4.455990 418.9961 4.406041 419.4782 4.502169 419.9603 4.755503 420.4424 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