#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:17:08 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1060 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100047.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_2100047 loop_ _publ_author_name 'Missen, O. P.' 'Mills, S. J.' 'Welch, M. D.' 'Spratt, J.' 'Rumsey, M. S.' 'Birch, W. D.' 'Brugger, J.' _publ_section_title ; The crystal structure of cesbronite, Cu~3~TeO~4~(OH)~4~: a novel sheet tellurate topology ; _journal_coeditor_code PS5066SUP1 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first '' _journal_paper_doi 10.1107/S205252061701647X _journal_volume 74 _journal_year 2018 _chemical_compound_source R080003 _chemical_formula_moiety 'Cu3 O8 Te H4' _chemical_formula_sum 'Cu3 H4 O8 Te' _chemical_formula_weight 446.22 _chemical_name_common cesbronite _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-11-17 # Formatted by IUCr publCIF ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 2.93172(16) _cell_length_b 11.8414(6) _cell_length_c 8.6047(4) _cell_measurement_reflns_used 857 _cell_measurement_temperature 293(1) _cell_measurement_theta_max 31.1200 _cell_measurement_theta_min 5.8860 _cell_volume 298.72(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) ; _computing_data_collection ;CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) ; _computing_data_reduction ;CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 2108156 _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 R080003.rod _rod_data_source.block 3500000 _rod_database.code 2100047 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 2108156 COD http://www.crystallography.net/cod/2108156.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 153.1887 0.0000000E+00 153.6708 0.9881900 154.1529 1.757813 154.6351 1.775879 155.1172 1.602692 155.5993 1.670563 156.0814 1.929352 156.5635 2.193237 157.0456 2.845123 157.5278 2.986542 158.0099 2.751038 158.4920 2.998932 158.9741 3.518738 159.4562 3.528656 159.9383 2.164185 160.4205 0.9322200 160.9026 0.4682920 161.3847 0.9419860 161.8668 1.638733 162.3489 2.859924 162.8310 4.280670 163.3132 5.202484 163.7953 4.434753 164.2774 3.546448 164.7595 3.498444 165.2416 4.289063 165.7237 5.230957 166.2059 6.398102 166.6880 7.641907 167.1701 8.612518 167.6522 9.110229 168.1343 9.119263 168.6164 8.419739 169.0985 6.820892 169.5807 5.426056 170.0628 5.435211 170.5449 6.362579 171.0270 7.079102 171.5091 7.028656 171.9912 7.254883 172.4734 7.915741 172.9555 8.814850 173.4376 9.684448 173.9197 10.55624 174.4018 11.21561 174.8839 11.52197 175.3661 11.08319 175.8482 10.27332 176.3303 9.411591 176.8124 9.049011 177.2945 9.022644 177.7766 9.093689 178.2588 9.433044 178.7409 9.533142 179.2230 9.093231 179.7051 8.356628 180.1872 7.571777 180.6693 6.726807 181.1515 5.931732 181.6336 5.336243 182.1157 4.932068 182.5978 4.653809 183.0799 4.503876 183.5620 4.448059 184.0442 4.376068 184.5263 4.245911 185.0084 4.122375 185.4905 4.210724 185.9726 4.494781 186.4547 4.666901 186.9369 4.456665 187.4190 3.928375 187.9011 3.338379 188.3832 2.776520 188.8653 2.157135 189.3474 1.188385 189.8296 0.1455990 190.3117 1.417725 190.7938 2.277069 191.2759 2.749390 191.7580 3.045288 192.2401 3.197510 192.7223 3.208344 193.2044 3.065460 193.6865 2.755524 194.1686 2.359100 194.6507 1.869843 195.1328 1.303162 195.6150 0.9700620 196.0971 1.014984 196.5792 1.347900 197.0613 1.671936 197.5434 2.027130 198.0255 2.210968 198.5077 1.870667 198.9898 0.9705510 199.4719 0.4247130 199.9540 0.5926510 200.4361 1.303314 200.9182 1.539001 201.4004 1.177979 201.8825 0.7117610 202.3646 0.7232670 202.8467 1.297760 203.3288 1.616821 203.8109 1.410614 204.2931 0.7469790 204.7752 0.1866150 205.2573 0.2922970 205.7394 0.6264340 206.2215 0.6226200 206.7036 0.1448970 207.1858 4.5288000E-02 207.6679 0.6718140 208.1500 1.956635 208.6321 2.778503 209.1142 2.953125 209.5963 3.009796 210.0785 3.592102 210.5606 4.874664 211.0427 6.186371 211.5248 7.073242 212.0069 7.549225 212.4890 8.215820 212.9712 9.147552 213.4533 10.16565 213.9354 11.07330 214.4175 11.88577 214.8996 12.57224 215.3817 13.10992 215.8639 13.49121 216.3460 13.90942 216.8281 14.40121 217.3102 14.87677 217.7923 15.17328 218.2744 15.13751 218.7565 15.31592 219.2387 15.95538 219.7208 17.08453 220.2029 17.75186 220.6850 17.65186 221.1671 17.42392 221.6492 17.82660 222.1314 19.20279 222.6135 20.42725 223.0956 21.13315 223.5777 21.30322 224.0598 21.83768 224.5419 22.82330 225.0241 24.08527 225.5062 25.51398 225.9883 27.24725 226.4704 28.80548 226.9525 29.91406 227.4346 30.55194 227.9168 31.74091 228.3989 33.66183 228.8810 35.94617 229.3631 38.14398 229.8452 40.08115 230.3273 42.32513 230.8095 45.04553 231.2916 48.26126 231.7737 51.52563 232.2558 54.76196 232.7379 58.13123 233.2200 61.72153 233.7022 65.43793 234.1843 69.53412 234.6664 74.07098 235.1485 79.00937 235.6306 84.29578 236.1127 90.23688 236.5949 96.28659 237.0770 101.8495 237.5591 106.2700 238.0412 111.4555 238.5233 117.9569 239.0054 125.8044 239.4876 133.1037 239.9697 139.5509 240.4518 145.8681 240.9339 152.7591 241.4160 160.6785 241.8981 168.2293 242.3803 174.8849 242.8624 180.7241 243.3445 187.3996 243.8266 195.3257 244.3087 203.6781 244.7908 211.7344 245.2730 219.1266 245.7551 226.9420 246.2372 235.4254 246.7193 244.5172 247.2014 253.5257 247.6835 262.1277 248.1657 270.8381 248.6478 279.9494 249.1299 289.6646 249.6120 299.5626 250.0941 309.7602 250.5762 320.1786 251.0584 330.0853 251.5405 339.0013 252.0226 347.9684 252.5047 357.7282 252.9868 369.1017 253.4689 379.5811 253.9511 389.1354 254.4332 397.6573 254.9153 404.3458 255.3974 409.1166 255.8795 412.2407 256.3616 414.0171 256.8438 415.0207 257.3259 413.2607 257.8080 408.0620 258.2901 399.9888 258.7722 391.0816 259.2543 381.2239 259.7365 370.7093 260.2186 359.5156 260.7007 347.8764 261.1828 334.9792 261.6649 320.3383 262.1470 304.6042 262.6292 289.0406 263.1113 273.3645 263.5934 258.5838 264.0755 245.3174 264.5576 233.6754 265.0397 222.7833 265.5219 212.6386 266.0040 203.1627 266.4861 193.9037 266.9682 184.9076 267.4503 176.1980 267.9324 167.9598 268.4146 160.0778 268.8967 152.6637 269.3788 145.6473 269.8609 139.1822 270.3430 133.8660 270.8251 130.0390 271.3073 126.2534 271.7894 121.8858 272.2715 116.8301 272.7536 112.2284 273.2357 108.0612 273.7178 104.4232 274.2000 101.6049 274.6821 99.83411 275.1642 97.86798 275.6463 94.99835 276.1284 91.21774 276.6105 88.72766 277.0927 87.89639 277.5748 87.55350 278.0569 86.03091 278.5390 83.14325 279.0211 80.69894 279.5032 79.40509 279.9854 79.13626 280.4675 78.62802 280.9496 77.82642 281.4317 76.98666 281.9138 76.38562 282.3959 76.03281 282.8781 75.76642 283.3602 75.63095 283.8423 75.54056 284.3244 74.92053 284.8065 73.63751 285.2886 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391.8364 9.428162 392.3185 9.798187 392.8006 9.852509 393.2827 9.442932 393.7649 8.809540 394.2470 8.040833 394.7291 6.981750 395.2112 6.243408 395.6933 6.436615 396.1754 6.989594 396.6576 7.050873 397.1397 5.889618 397.6218 4.695068 398.1039 3.842560 398.5860 3.372406 399.0681 2.964142 399.5503 2.625061 400.0324 2.317322 400.5145 2.010559 400.9966 1.489899 401.4787 1.295105 401.9608 1.750885 402.4430 2.594177 402.9251 2.738678 403.4072 1.747925 403.8893 0.7246700 404.3714 0.1931150 404.8535 0.2873230 405.3357 0.2849730 405.8178 0.1473690 406.2999 4.0405001E-02 406.7820 0.1817320 407.2641 0.2937930 407.7462 0.2572630 408.2284 5.4198999E-02 408.7105 0.5433650 409.1926 0.7142940 409.6747 0.5418400 410.1568 0.2289430 410.6389 6.6711001E-02 411.1211 0.3404850 411.6032 0.6738280 412.0853 1.182312 412.5674 1.543671 413.0495 1.078979 413.5316 8.9934997E-02 414.0138 1.152954 414.4959 1.464752 414.9780 1.414978 415.4601 1.660828 415.9422 2.300476 416.4243 3.015839 416.9065 3.550537 417.3886 3.952118 417.8707 4.291656 418.3528 4.364990 418.8349 4.599304 419.3170 5.438019 419.7992 6.777771 420.2813 7.970001 420.7634 8.426056 421.2455 8.818970 421.7276 9.717773 422.2097 11.65790 422.6919 13.17624 423.1740 13.39819 423.6561 13.02652 424.1382 13.18774 424.6203 14.49753 425.1024 15.97424 425.5846 17.23755 426.0667 18.21704 426.5488 19.94174 427.0309 23.14459 427.5130 26.50620 427.9951 29.11002 428.4773 30.75287 428.9594 31.95416 429.4415 32.41034 429.9236 32.64117 430.4057 34.06476 430.8878 37.00458 431.3700 40.01373 431.8521 42.38263 432.3342 44.15179 432.8163 46.70459 433.2984 50.17838 433.7805 53.94836 434.2627 57.26779 434.7448 60.18845 435.2269 63.18179 435.7090 66.35043 436.1911 69.73477 436.6732 73.49631 437.1554 77.59985 437.6375 81.66016 438.1196 85.22113 438.6017 88.62067 439.0838 92.45236 439.5659 96.84595 440.0480 101.3786 440.5302 106.0511 441.0123 110.6099 441.4944 114.6310 441.9765 117.0899 442.4586 119.6704 442.9407 123.4729 443.4229 128.3865 443.9050 133.6313 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