#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:04 +0300 (Thu, 26 Apr 2018) $ #$Revision: 451 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000024.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_1000024 loop_ _publ_author_name 'Menchetti, S.' 'Bindi, L.' 'Bonazzi, P.' 'Olmi, F.' _publ_section_title ; Disordered distribution of Cu in the crystal structure of leightonite, K2Ca2Cu(SO4)4.2H2O ; _journal_name_full 'American Mineralogist' _journal_page_first 721 _journal_page_last 725 _journal_volume 87 _journal_year 2002 _chemical_compound_source R050211 _chemical_formula_sum 'Ca Cu0.68 H4 K O9 S2' _chemical_name_mineral Leightonite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 125.21 _cell_angle_gamma 90 _cell_length_a 11.654 _cell_length_b 7.497 _cell_length_c 10.097 _cell_volume 720.776 _exptl_crystal_density_diffrn 3.083 _cod_original_formula_sum 'K O9 Ca Cu.68 S2 H4' _cod_database_code 9002725 _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 R050211.rod _rod_data_source.block 3500000 _rod_database.code 1000024 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 9002725 COD http://www.crystallography.net/cod/9002725.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 139.1188 0.0000000E+00 139.6009 0.3033120 140.0831 0.1957530 140.5652 7.2400002E-03 141.0473 2.1478999E-02 141.5294 0.1480810 142.0115 0.2638110 142.4936 0.3392390 142.9758 0.4022960 143.4579 0.4984950 143.9400 0.6707730 144.4221 0.7943080 144.9042 0.8386730 145.3863 0.8439850 145.8685 0.8580510 146.3506 0.8810310 146.8327 0.9125920 147.3148 0.9591410 147.7969 1.027008 148.2790 1.085987 148.7612 1.127096 149.2433 1.153503 149.7254 1.179806 150.2075 1.226164 150.6896 1.275606 151.1717 1.299103 151.6539 1.285210 152.1360 1.337812 152.6181 1.438217 153.1002 1.546537 153.5823 1.617964 154.0644 1.628916 154.5466 1.594378 155.0287 1.527802 155.5108 1.452423 155.9929 1.376068 156.4750 1.290981 156.9571 1.193424 157.4393 1.090389 157.9214 0.9853970 158.4035 0.8803960 158.8856 0.7773110 159.3677 0.6771090 159.8498 0.5787580 160.3320 0.4780830 160.8141 0.3628410 161.2962 0.2599890 161.7783 0.1732010 162.2604 0.1008240 162.7425 4.2975999E-02 163.2247 4.4599999E-04 163.7068 2.8813999E-02 164.1889 6.6853002E-02 164.6710 0.1539900 165.1531 0.2079320 165.6352 0.1853600 166.1174 0.1082550 166.5995 2.8090000E-02 167.0816 1.9730000E-02 167.5637 3.3875000E-02 168.0458 2.9865000E-02 168.5279 2.5436001E-02 169.0101 6.7300998E-02 169.4922 6.1218001E-02 169.9743 6.8990001E-03 170.4564 7.9870000E-02 170.9385 0.2009320 171.4206 0.3501220 171.9028 0.4630510 172.3849 0.5033000 172.8670 0.5246870 173.3491 0.5811120 173.8312 0.6790450 174.3133 0.7880820 174.7955 0.8809870 175.2776 0.9656940 175.7597 1.061995 176.2418 1.196493 176.7239 1.342813 177.2060 1.432703 177.6882 1.419786 178.1703 1.445591 178.6524 1.630877 179.1345 1.917078 179.6166 2.185768 180.0987 2.380960 180.5809 2.506207 181.0630 2.574087 181.5451 2.510267 182.0272 2.479839 182.5093 2.566441 182.9914 2.739830 183.4736 2.929312 183.9557 3.080442 184.4378 3.191753 184.9199 3.310635 185.4020 3.417894 185.8841 3.551868 186.3663 3.749063 186.8484 3.990223 187.3305 4.221304 187.8126 4.390623 188.2947 4.486282 188.7768 4.589436 189.2590 4.725471 189.7411 4.846401 190.2232 4.904922 190.7053 4.916201 191.1874 4.950316 191.6695 5.091274 192.1517 5.390009 192.6338 5.580067 193.1159 5.600416 193.5980 5.575816 194.0801 5.568819 194.5622 5.592741 195.0444 5.646255 195.5265 5.736145 196.0086 5.881132 196.4907 5.974913 196.9728 5.980757 197.4549 5.962267 197.9371 5.992652 198.4192 6.084408 198.9013 6.206079 199.3834 6.344455 199.8655 6.502167 200.3476 6.563733 200.8298 6.410716 201.3119 6.184372 201.7940 6.104502 202.2761 6.236530 202.7582 6.391738 203.2403 6.341900 203.7225 6.131119 204.2046 5.927519 204.6867 5.780587 205.1688 5.682293 205.6509 5.618002 206.1330 5.599417 206.6152 5.589361 207.0973 5.567636 207.5794 5.532204 208.0615 5.473557 208.5436 5.381205 209.0257 5.259409 209.5079 5.127933 209.9900 4.984638 210.4721 4.834606 210.9542 4.684548 211.4363 4.532722 211.9184 4.373072 212.4006 4.192400 212.8827 3.992989 213.3648 3.824327 213.8469 3.714787 214.3290 3.610471 214.8111 3.475980 215.2933 3.325377 215.7754 3.197924 216.2575 3.133301 216.7396 3.135774 217.2217 3.118066 217.7038 3.088879 218.1859 3.028646 218.6681 2.890530 219.1502 2.707917 219.6323 2.563256 220.1144 2.540480 220.5965 2.657327 221.0786 2.698672 221.5608 2.594169 222.0429 2.484251 222.5250 2.417994 223.0071 2.391300 223.4892 2.374797 223.9713 2.341547 224.4535 2.287894 224.9356 2.249126 225.4177 2.211789 225.8998 2.193832 226.3819 2.210455 226.8640 2.253756 227.3462 2.306951 227.8283 2.361409 228.3104 2.418741 228.7925 2.417439 229.2746 2.246356 229.7567 2.124479 230.2389 2.208514 230.7210 2.464012 231.2031 2.715009 231.6852 2.817661 232.1673 2.769789 232.6494 2.764790 233.1316 2.847615 233.6137 2.930522 234.0958 2.940817 234.5779 2.891426 235.0600 2.876953 235.5421 2.985907 236.0243 3.195631 236.5064 3.304354 236.9885 3.225947 237.4706 3.120976 237.9527 3.097406 238.4348 3.153744 238.9170 3.224629 239.3991 3.269089 239.8812 3.285346 240.3633 3.293700 240.8454 3.284272 241.3275 3.278025 241.8097 3.287704 242.2918 3.313170 242.7739 3.360814 243.2560 3.465637 243.7381 3.582329 244.2202 3.620854 244.7024 3.532866 245.1845 3.430582 245.6666 3.427011 246.1487 3.522476 246.6308 3.589063 247.1129 3.558366 247.5951 3.474829 248.0772 3.383580 248.5593 3.278717 249.0414 3.188866 249.5235 3.160465 250.0056 3.201054 250.4878 3.218349 250.9699 3.145799 251.4520 3.051380 251.9341 2.999022 252.4162 2.999560 252.8983 3.016245 253.3805 3.009918 253.8626 2.979874 254.3447 2.946957 254.8268 2.906846 255.3089 2.868538 255.7910 2.837703 256.2732 2.815530 256.7553 2.803911 257.2374 2.805408 257.7195 2.824164 258.2016 2.858762 258.6837 2.904729 259.1659 2.960346 259.6480 3.040015 260.1301 3.140054 260.6122 3.227866 261.0943 3.261304 261.5764 3.231464 262.0586 3.215224 262.5407 3.217283 263.0228 3.240595 263.5049 3.293091 263.9870 3.365791 264.4691 3.436660 264.9513 3.488967 265.4334 3.527658 265.9155 3.540946 266.3976 3.500699 266.8797 3.459046 267.3618 3.435085 267.8440 3.427419 268.3261 3.426698 268.8082 3.430834 269.2903 3.440529 269.7724 3.410082 270.2545 3.286802 270.7367 3.169443 271.2188 3.079875 271.7009 3.018338 272.1830 2.982030 272.6651 2.974043 273.1472 2.990078 273.6294 2.974023 274.1115 2.921151 274.5936 2.839818 275.0757 2.695669 275.5578 2.528916 276.0399 2.403809 276.5221 2.361957 277.0042 2.389752 277.4863 2.406742 277.9684 2.459049 278.4505 2.445071 278.9326 2.289064 279.4148 2.075845 279.8969 1.927440 280.3790 1.905841 280.8611 1.960411 281.3432 1.925776 281.8253 1.696383 282.3075 1.498646 282.7896 1.335179 283.2717 1.213433 283.7538 1.161316 284.2359 1.186502 284.7180 1.236463 285.2002 1.197741 285.6823 0.9498310 286.1644 0.7781050 286.6465 0.7193830 287.1286 0.7127230 287.6107 0.7149700 288.0929 0.7112660 288.5750 0.6972320 289.0571 0.6636960 289.5392 0.5923810 290.0213 0.5460700 290.5034 0.5699800 290.9856 0.5858560 291.4677 0.5109890 291.9498 0.3483530 292.4319 0.1904140 292.9140 0.1517200 293.3961 0.2769410 293.8783 0.3273180 294.3604 0.2643030 294.8425 0.1700160 295.3246 6.8364002E-02 295.8067 2.6377000E-02 296.2888 8.2837000E-02 296.7710 6.7553997E-02 297.2531 2.4352999E-02 297.7352 8.3477996E-02 298.2173 9.1926999E-02 298.6994 9.2161998E-02 299.1815 0.1057890 299.6637 0.1268760 300.1458 0.1373880 300.6279 0.1259250 301.1100 9.3342997E-02 301.5921 4.3193001E-02 302.0742 6.5761998E-02 302.5564 0.1428430 303.0385 0.1434920 303.5206 9.7098999E-02 304.0027 5.7445001E-02 304.4848 5.1378999E-02 304.9669 6.6481002E-02 305.4491 6.4897999E-02 305.9312 1.6631000E-02 306.4133 6.9249999E-03 306.8954 2.5409000E-02 307.3775 7.9187997E-02 307.8596 0.1156190 308.3418 0.1217190 308.8239 0.1028350 309.3060 6.4383000E-02 309.7881 1.9757999E-02 310.2702 6.6422999E-02 310.7523 3.1881001E-02 311.2345 1.9037001E-02 311.7166 2.1942999E-02 312.1987 3.4619998E-02 312.6808 0.1160730 313.1629 0.1906660 313.6451 0.2677300 314.1272 0.2734320 314.6093 0.1332930 315.0914 1.7961999E-02 315.5735 8.5873999E-02 316.0556 7.2263002E-02 316.5378 3.1066000E-02 317.0199 2.7099999E-03 317.5020 2.8855000E-02 317.9841 5.2049000E-02 318.4662 9.0627000E-02 318.9483 0.1032710 319.4305 4.9144998E-02 319.9126 4.4921000E-02 320.3947 0.1133220 320.8768 0.1176810 321.3589 6.6976003E-02 321.8410 1.6910000E-03 322.3232 0.1131380 322.8053 0.1958840 323.2874 0.2205990 323.7695 0.2078720 324.2516 0.1790840 324.7337 0.1376930 325.2159 8.6620003E-02 325.6980 4.4532999E-02 326.1801 7.5699999E-03 326.6622 1.1115000E-02 327.1443 3.3640000E-03 327.6264 1.9408001E-02 328.1086 5.1362999E-02 328.5907 9.0705998E-02 329.0728 0.1251650 329.5549 0.1351970 330.0370 0.1028240 330.5191 0.1117250 331.0013 0.2044880 331.4834 0.2977530 331.9655 0.3322820 332.4476 0.3122920 332.9297 0.2837200 333.4118 0.2776320 333.8940 0.2901580 334.3761 0.3142350 334.8582 0.3754540 335.3403 0.4203180 335.8224 0.4164140 336.3045 0.3788750 336.7867 0.3388570 337.2688 0.3115510 337.7509 0.3025480 338.2330 0.3418380 338.7151 0.5213830 339.1972 0.6356670 339.6793 0.6169550 340.1614 0.5289780 340.6436 0.4473880 341.1257 0.4001600 341.6078 0.3787920 342.0899 0.3670710 342.5720 0.3705780 343.0541 0.3753960 343.5363 0.3799450 344.0184 0.3854920 344.5005 0.3921190 344.9826 0.4006270 345.4647 0.4157350 345.9468 0.4475300 346.4290 0.5106820 346.9111 0.5158450 347.3932 0.3882820 347.8753 0.2846490 348.3574 0.3051750 348.8395 0.4160300 349.3217 0.5118350 349.8038 0.5126100 350.2859 0.4286960 350.7680 0.3803030 351.2501 0.4050540 351.7322 0.4258300 352.2144 0.4301480 352.6965 0.4213790 353.1786 0.4029490 353.6607 0.3748070 354.1428 0.3405240 354.6249 0.3144850 355.1071 0.3121530 355.5892 0.2995670 356.0713 0.2597240 356.5534 0.2188390 357.0355 0.1978750 357.5176 0.2004530 357.9998 0.2159190 358.4819 0.2323150 358.9640 0.2501070 359.4461 0.2647000 359.9282 0.2859660 360.4103 0.2874240 360.8925 0.2455400 361.3746 0.1797360 361.8567 0.1350120 362.3388 0.1496190 362.8209 0.2114830 363.3030 0.2195170 363.7852 0.1167130 364.2673 3.5877001E-02 364.7494 3.7380001E-03 365.2315 4.0600002E-03 365.7136 2.4679000E-02 366.1957 6.2785998E-02 366.6779 0.1072520 367.1600 0.1328550 367.6421 0.1376600 368.1242 0.1330150 368.6063 0.1082530 369.0884 7.8849003E-02 369.5706 5.4659002E-02 370.0527 4.1777998E-02 370.5348 4.4709001E-02 371.0169 8.6787999E-02 371.4990 0.1746410 371.9811 0.1927410 372.4633 5.0482001E-02 372.9454 7.5212002E-02 373.4275 7.6387003E-02 373.9096 8.6629996E-03 374.3917 7.0359997E-02 374.8738 2.7194999E-02 375.3560 8.1882000E-02 375.8381 0.1285040 376.3202 8.2414001E-02 376.8023 4.4461999E-02 377.2844 6.7882001E-02 377.7665 0.1206650 378.2487 0.1671100 378.7308 0.1947250 379.2129 0.2021240 379.6950 0.1788720 380.1771 0.1217800 380.6592 9.5078997E-02 381.1414 0.1607060 381.6235 0.2195160 382.1056 0.1715160 382.5877 2.0917000E-02 383.0698 0.1192430 383.5519 0.1866130 384.0341 0.1914040 384.5162 0.1598910 384.9983 8.4144004E-02 385.4804 4.8730001E-03 385.9625 4.6948001E-02 386.4446 7.9838000E-02 386.9268 0.1095980 387.4089 0.1569620 387.8910 0.1929040 388.3731 0.1614670 388.8552 6.4616002E-02 389.3373 9.4290003E-03 389.8195 8.3600998E-02 390.3016 0.2017630 390.7837 0.1900400 391.2658 5.9800001E-04 391.7479 0.1758030 392.2300 0.2205350 392.7122 0.1880200 393.1943 0.2008150 393.6764 0.2949070 394.1585 0.4106350 394.6406 0.4723820 395.1227 0.4781770 395.6049 0.5104950 396.0870 0.6113520 396.5691 0.7214080 397.0512 0.7872470 397.5333 0.8088220 398.0154 0.8145260 398.4976 0.8155550 398.9797 0.8190570 399.4618 0.8679710 399.9439 0.9857560 400.4260 1.113364 400.9081 1.238021 401.3903 1.360295 401.8724 1.483700 402.3545 1.609655 402.8366 1.728118 403.3187 1.819015 403.8008 1.859742 404.2830 1.923440 404.7651 1.999260 405.2472 2.104196 405.7293 2.273851 406.2114 2.493213 406.6935 2.696961 407.1757 2.824147 407.6578 2.876513 408.1399 2.977507 408.6220 3.183413 409.1041 3.374354 409.5862 3.506323 410.0684 3.614533 410.5505 3.751813 411.0326 3.939774 411.5147 4.155252 411.9968 4.353358 412.4789 4.522539 412.9611 4.698202 413.4432 4.876909 413.9253 5.066504 414.4074 5.278663 414.8895 5.509874 415.3716 5.739898 415.8538 5.948565 416.3359 6.137824 416.8180 6.342320 417.3001 6.578902 417.7822 6.806482 418.2643 6.993873 418.7465 7.169957 419.2286 7.376846 419.7107 7.634907 420.1928 7.916232 420.6749 8.177086 421.1570 8.412253 421.6392 8.668418 422.1213 8.997761 422.6034 9.314314 423.0855 9.530399 423.5676 9.654033 424.0497 9.795936 424.5319 10.05857 425.0140 10.39113 425.4961 10.64130 425.9782 10.77546 426.4603 10.90818 426.9424 11.12300 427.4246 11.39201 427.9067 11.66248 428.3888 11.91377 428.8709 12.17662 429.3530 12.49836 429.8351 12.85984 430.3173 13.16085 430.7994 13.33750 431.2815 13.47621 431.7636 13.73905 432.2457 14.13727 432.7278 14.50246 433.2100 14.73049 433.6921 14.94018 434.1742 15.27320 434.6563 15.73645 435.1384 16.21909 435.6205 16.62340 436.1027 16.95852 436.5848 17.38906 437.0669 17.86123 437.5490 18.47363 438.0311 19.30905 438.5132 20.29098 438.9954 21.29065 439.4775 22.26002 439.9596 23.27384 440.4417 24.44147 440.9238 25.74123 441.4059 27.26197 441.8881 29.06198 442.3702 31.00081 442.8523 33.06944 443.3344 35.20351 443.8165 37.29331 444.2986 39.24023 444.7808 41.06903 445.2629 42.91532 445.7450 44.84625 446.2271 46.69460 446.7092 48.42261 447.1913 50.06565 447.6735 51.64732 448.1556 53.17039 448.6377 54.65152 449.1198 56.09142 449.6019 57.47472 450.0840 58.94420 450.5662 60.56498 451.0483 62.22327 451.5304 63.84161 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