#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:45:14 +0300 (Thu, 26 Apr 2018) $ #$Revision: 560 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000105.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_1000105 loop_ _publ_author_name 'Robinson, P. D.' 'Fang, J. H.' 'Ohya, Y.' _publ_section_title ; The crystal structure of kainite Locality: Stassfurt, Germany ; _journal_name_full 'American Mineralogist' _journal_page_first 1325 _journal_page_last 1332 _journal_volume 57 _journal_year 1972 _chemical_compound_source R100021 _chemical_formula_sum 'Cl4 H22 K4 Mg4 O27 S4' _chemical_name_mineral Kainite _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 94.92 _cell_angle_gamma 90 _cell_length_a 19.72 _cell_length_b 16.23 _cell_length_c 9.53 _cell_volume 3038.891 _exptl_crystal_density_diffrn 2.137 _cod_original_formula_sum 'K4 S4 Mg4 Cl4 O27 H22' _cod_database_code 9000282 _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 R100021.rod _rod_data_source.block 3500000 _rod_database.code 1000105 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 9000282 COD http://www.crystallography.net/cod/9000282.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 122.0364 0.0000000E+00 122.5186 1.469757 123.0007 2.505157 123.4828 1.123169 123.9649 0.3328550 124.4470 1.328491 124.9291 3.790771 125.4113 6.616119 125.8934 9.311890 126.3755 11.75903 126.8576 13.74634 127.3397 14.31964 127.8218 14.86328 128.3040 16.73642 128.7861 20.11868 129.2682 24.25208 129.7503 29.58249 130.2324 35.26312 130.7145 39.73471 131.1967 41.61343 131.6788 41.52530 132.1609 41.50543 132.6430 41.52805 133.1251 41.68954 133.6072 41.85959 134.0894 42.16153 134.5715 43.02313 135.0536 44.71793 135.5357 47.64615 136.0178 50.62012 136.4999 53.03360 136.9821 55.19568 137.4642 58.32895 137.9463 61.13950 138.4284 63.71835 138.9105 67.09961 139.3926 69.15421 139.8748 68.50510 140.3569 65.33212 140.8390 62.55798 141.3211 59.77383 141.8032 57.93097 142.2853 56.45230 142.7675 54.09265 143.2496 50.10284 143.7317 46.22717 144.2138 43.02777 144.6959 39.95761 145.1780 36.03906 145.6602 30.88373 146.1423 25.43604 146.6244 21.37756 147.1065 19.09555 147.5886 16.60342 148.0707 12.50925 148.5529 7.365723 149.0350 3.431274 149.5171 1.940002 149.9992 2.058746 150.4813 2.246460 150.9634 2.624756 151.4456 2.733917 151.9277 2.483917 152.4098 2.051112 152.8919 1.538422 153.3740 0.9606320 153.8561 1.1047000E-02 154.3383 0.2124330 154.8204 2.216980 155.3025 4.833832 155.7846 6.050568 156.2667 5.419495 156.7488 4.236237 157.2310 2.160828 157.7131 6.6528000E-02 158.1952 0.9992070 158.6773 0.4083250 159.1594 1.258759 159.6415 1.745697 160.1237 0.4091490 160.6058 2.089325 161.0879 2.643250 161.5700 2.432251 162.0521 1.938080 162.5342 1.437714 163.0164 0.9430540 163.4985 0.7652280 163.9806 0.8059690 164.4627 1.215576 164.9448 2.315308 165.4269 3.866730 165.9091 5.318848 166.3912 6.268860 166.8733 6.689453 167.3554 6.903076 167.8375 7.304382 168.3196 7.212616 168.8018 5.779755 169.2839 3.171722 169.7660 0.8706970 170.2481 0.1975400 170.7302 1.189972 171.2123 2.233337 171.6945 3.189484 172.1766 4.211212 172.6587 5.319733 173.1408 6.466766 173.6229 8.085541 174.1050 11.08603 174.5872 14.98465 175.0693 18.45648 175.5514 20.79999 176.0335 22.51486 176.5156 24.64008 176.9977 27.47842 177.4799 30.26059 177.9620 32.63950 178.4441 34.60123 178.9262 36.00720 179.4083 36.68378 179.8904 37.05530 180.3726 37.11948 180.8547 36.46298 181.3368 35.98605 181.8189 36.33292 182.3010 37.24780 182.7831 38.00888 183.2653 37.76950 183.7474 36.39554 184.2295 36.05066 184.7116 38.16165 185.1937 40.17114 185.6758 41.36057 186.1580 41.66055 186.6401 41.24023 187.1222 40.07797 187.6043 37.77274 188.0864 36.52191 188.5685 37.17331 189.0507 38.00571 189.5328 38.06982 190.0149 37.37311 190.4970 36.62381 190.9791 36.63528 191.4612 37.66376 191.9434 38.79886 192.4255 40.73718 192.9076 42.28745 193.3897 42.48535 193.8718 41.23233 194.3539 39.27777 194.8361 37.45514 195.3182 35.57788 195.8003 34.59009 196.2824 35.64578 196.7645 37.00168 197.2466 36.75183 197.7288 34.45364 198.2109 31.60077 198.6930 30.26642 199.1751 30.65839 199.6572 30.92090 200.1393 30.87457 200.6215 30.49615 201.1036 29.42813 201.5857 27.29382 202.0678 25.46478 202.5499 26.54288 203.0320 30.28281 203.5142 32.69724 203.9963 31.13681 204.4784 27.22650 204.9605 25.11273 205.4426 26.30307 205.9247 28.11789 206.4069 27.31860 206.8890 24.29041 207.3711 22.22958 207.8532 23.95691 208.3353 28.56607 208.8174 31.39551 209.2996 31.13660 209.7817 29.57877 210.2638 27.37198 210.7459 24.79672 211.2280 23.32471 211.7101 24.81705 212.1923 29.08240 212.6744 31.54883 213.1565 30.72995 213.6386 28.94772 214.1207 26.99966 214.6028 25.15167 215.0850 23.88571 215.5671 23.90854 216.0492 25.36539 216.5313 26.05615 217.0134 25.70209 217.4955 24.63632 217.9777 22.61227 218.4598 19.83707 218.9419 17.19943 219.4240 15.67166 219.9061 15.46298 220.3882 15.32373 220.8704 15.29648 221.3525 15.29855 221.8346 15.30667 222.3167 15.31931 222.7988 15.33148 223.2809 15.29916 223.7631 15.11932 224.2452 15.32870 224.7273 16.57394 225.2094 17.58151 225.6915 17.46844 226.1736 16.36212 226.6558 15.14090 227.1379 14.73697 227.6200 15.37469 228.1021 15.90176 228.5842 16.44208 229.0663 16.83334 229.5485 16.71136 230.0306 16.20703 230.5127 16.00534 230.9948 16.85037 231.4769 19.00330 231.9590 20.86069 232.4412 22.17572 232.9233 23.42215 233.4054 24.92023 233.8875 26.66769 234.3696 28.46527 234.8517 30.13861 235.3339 31.67181 235.8160 33.04770 236.2981 33.92542 236.7802 34.90201 237.2623 36.63513 237.7444 39.08722 238.2266 41.32385 238.7087 42.38885 239.1908 42.34225 239.6729 42.96085 240.1550 44.37985 240.6371 46.41867 241.1193 49.79010 241.6014 54.47940 242.0835 57.53571 242.5656 55.37335 243.0477 49.50427 243.5298 46.52487 244.0120 49.75720 244.4941 54.46298 244.9762 56.09219 245.4583 54.47101 245.9404 52.13721 246.4225 50.30667 246.9047 48.99609 247.3868 48.28445 247.8689 48.93173 248.3510 49.92529 248.8331 49.68588 249.3152 47.93427 249.7974 46.28430 250.2795 45.66907 250.7616 45.58109 251.2437 45.63626 251.7258 45.92932 252.2079 46.31247 252.6901 46.37756 253.1722 46.00769 253.6543 45.77917 254.1364 45.88925 254.6185 46.43420 255.1006 47.65991 255.5828 49.88281 256.0649 51.97961 256.5470 52.25323 257.0291 50.53981 257.5112 49.13916 257.9933 49.05023 258.4755 49.59525 258.9576 50.21954 259.4397 50.67064 259.9218 51.17232 260.4039 52.03824 260.8860 53.46152 261.3682 54.39732 261.8503 53.79695 262.3324 52.91739 262.8145 52.45013 263.2966 52.54034 263.7787 53.09113 264.2609 54.14850 264.7430 55.87993 265.2251 57.18584 265.7072 57.60182 266.1893 57.74937 266.6714 57.63959 267.1536 57.40260 267.6357 57.59979 268.1178 59.03493 268.5999 61.97697 269.0820 64.55383 269.5641 67.07291 270.0463 68.85228 270.5284 69.08215 271.0105 68.06122 271.4926 67.01907 271.9747 67.17079 272.4568 68.65482 272.9390 70.07652 273.4211 71.65598 273.9032 72.95889 274.3853 73.80515 274.8674 74.23608 275.3495 74.37483 275.8317 74.26620 276.3138 73.90756 276.7959 73.67477 277.2780 73.98364 277.7601 74.01334 278.2422 73.46248 278.7244 72.46141 279.2065 71.27930 279.6886 70.08136 280.1707 68.87662 280.6528 67.74091 281.1349 67.54727 281.6171 66.41301 282.0992 63.74722 282.5813 59.95963 283.0634 55.36157 283.5455 50.01320 284.0276 44.41315 284.5098 40.88730 284.9919 41.73524 285.4740 41.99033 285.9561 40.65187 286.4382 38.53461 286.9203 36.60811 287.4025 35.32552 287.8846 34.44049 288.3667 33.33832 288.8488 32.21533 289.3309 30.51373 289.8130 27.48788 290.2952 24.28656 290.7773 22.06705 291.2594 21.18823 291.7415 20.97639 292.2236 20.24927 292.7057 18.91028 293.1879 17.13498 293.6700 14.03369 294.1521 11.12415 294.6342 9.914276 295.1163 10.51572 295.5984 11.52386 296.0806 10.99538 296.5627 8.059860 297.0448 6.051682 297.5269 5.735886 298.0090 5.571198 298.4911 4.395111 298.9733 2.331680 299.4554 0.5085140 299.9375 0.1481020 300.4196 1.588135 300.9017 2.249924 301.3839 1.556107 301.8660 0.7863310 302.3481 0.3401490 302.8302 0.2611240 303.3123 0.6313480 303.7944 1.685394 304.2766 3.349625 304.7587 3.016327 305.2408 1.891937 305.7229 5.899902 306.2050 7.542862 306.6871 7.265076 307.1693 5.695206 307.6514 3.063202 308.1335 0.1480410 308.6156 1.670166 309.0977 0.7572170 309.5798 2.278824 310.0620 1.659500 310.5441 0.1364590 311.0262 0.7208710 311.5083 0.2798460 311.9904 0.9214780 312.4725 1.714966 312.9547 2.489258 313.4368 2.164307 313.9189 0.7946930 314.4010 3.848099 314.8831 4.452103 315.3652 2.185287 315.8474 0.7766570 316.3295 1.190536 316.8116 2.738892 317.2937 4.558563 317.7758 2.706726 318.2579 0.2345730 318.7401 1.120499 319.2222 1.170013 319.7043 0.5618290 320.1864 0.1306150 320.6685 0.9390870 321.1506 1.558548 321.6328 2.029022 322.1149 2.311859 322.5970 2.237366 323.0791 1.920670 323.5612 1.796234 324.0433 2.193832 324.5255 3.029984 325.0076 3.433640 325.4897 2.663269 325.9718 2.194870 326.4539 2.574326 326.9360 3.406128 327.4182 4.126358 327.9003 4.469284 328.3824 4.471176 328.8645 4.230881 329.3466 3.152771 329.8287 2.598679 330.3109 3.069931 330.7930 3.836334 331.2751 4.193939 331.7572 3.958160 332.2393 3.488388 332.7214 3.352890 333.2036 3.780396 333.6857 4.018600 334.1678 3.903412 334.6499 3.763336 335.1320 3.606873 335.6141 3.557419 336.0963 4.027405 336.5784 5.651001 337.0605 8.770706 337.5426 10.07468 338.0247 7.316635 338.5068 5.071350 338.9890 5.419876 339.4711 7.493698 339.9532 9.258392 340.4353 9.320450 340.9174 7.984177 341.3995 7.222900 341.8817 7.493561 342.3638 7.847198 342.8459 8.452484 343.3280 8.946320 343.8101 8.765945 344.2922 7.673447 344.7744 6.218170 345.2565 5.606903 345.7386 6.206909 346.2207 6.995468 346.7028 8.209442 347.1849 9.332901 347.6671 10.01340 348.1492 10.18201 348.6313 9.949860 349.1134 9.349228 349.5955 8.234375 350.0776 7.411224 350.5598 6.968704 351.0419 6.746399 351.5240 6.997818 352.0061 7.456192 352.4882 7.422501 352.9703 6.077255 353.4525 3.677032 353.9346 2.964691 354.4167 5.562653 354.8988 7.719620 355.3809 8.027237 355.8630 7.372665 356.3452 6.921173 356.8273 7.196320 357.3094 8.012054 357.7915 9.165451 358.2736 11.11142 358.7557 12.21796 359.2379 11.60826 359.7200 10.37369 360.2021 9.271973 360.6842 8.473511 361.1663 7.773697 361.6484 6.712173 362.1306 5.188034 362.6127 4.639969 363.0948 6.192001 363.5769 7.442245 364.0590 7.118256 364.5411 5.567841 365.0233 3.989487 365.5054 3.227097 365.9875 3.165176 366.4696 2.939270 366.9517 2.294830 367.4338 1.645172 367.9160 1.327698 368.3981 1.326660 368.8802 1.551865 369.3623 2.121857 369.8444 2.537964 370.3265 1.737747 370.8087 0.5575560 371.2908 1.460907 371.7729 1.970016 372.2550 6.169662 372.7371 7.250854 373.2192 4.486450 373.7014 1.002808 374.1835 1.005737 374.6656 1.572067 375.1477 1.603226 375.6298 1.158936 376.1119 0.4178160 376.5941 0.6723630 377.0762 2.074402 377.5583 3.090195 378.0404 3.463181 378.5225 3.282455 379.0046 2.302872 379.4868 0.3868560 379.9689 0.9227600 380.4510 4.8324998E-02 380.9331 0.1950368 381.4152 0.6991425 381.8973 1.026352 382.3795 1.283340 382.8616 1.785141 383.3437 0.8099210 383.8258 0.4494630 384.3079 1.733475 384.7900 2.724976 385.2722 2.511093 385.7543 0.6249540 386.2364 0.5512700 386.7185 0.2379760 387.2006 1.086731 387.6827 3.238022 388.1649 6.183853 388.6470 8.672150 389.1291 9.184601 389.6112 7.361435 390.0933 6.576157 390.5754 7.765030 391.0576 9.154358 391.5397 9.729919 392.0218 9.563583 392.5039 9.031174 392.9860 8.239655 393.4681 7.412155 393.9503 7.685150 394.4324 10.72278 394.9145 12.72432 395.3966 11.95900 395.8787 10.32330 396.3608 10.30508 396.8430 12.62610 397.3251 15.79510 397.8072 17.55766 398.2893 17.36301 398.7714 17.13466 399.2535 16.90245 399.7357 16.62410 400.2178 16.01994 400.6999 15.29817 401.1820 15.10611 401.6641 16.04895 402.1462 17.98918 402.6284 19.20547 403.1105 18.65588 403.5926 18.62057 404.0747 20.19167 404.5568 22.21373 405.0389 23.14302 405.5211 22.38606 406.0032 20.95894 406.4853 20.57549 406.9674 21.35655 407.4495 22.83052 407.9316 26.26952 408.4138 29.32155 408.8959 29.98819 409.3780 28.70972 409.8601 27.97989 410.3422 30.30344 410.8243 35.19237 411.3065 38.74730 411.7886 40.70497 412.2707 41.73080 412.7528 41.36037 413.2349 40.55025 413.7170 40.83545 414.1992 43.08446 414.6813 45.85123 415.1634 46.84814 415.6455 45.93475 416.1276 46.00844 416.6097 48.49170 417.0919 51.85492 417.5740 54.32507 418.0561 55.84943 418.5382 57.80495 419.0203 60.74593 419.5024 64.66168 419.9846 70.00201 420.4667 77.23279 420.9488 83.91376 421.4309 87.21529 421.9130 88.21365 422.3951 90.97679 422.8773 97.65631 423.3594 105.0115 423.8415 110.3448 424.3236 113.8390 424.8057 117.5214 425.2878 122.3776 425.7700 128.4316 426.2521 135.6961 426.7342 144.6767 427.2163 152.9438 427.6984 159.4100 428.1805 165.5061 428.6627 172.5723 429.1448 180.8489 429.6269 190.1431 430.1090 200.2452 430.5911 211.2513 431.0732 222.2797 431.5554 232.2936 432.0375 243.6429 432.5196 257.6214 433.0017 273.0797 433.4838 288.8153 433.9659 304.4020 434.4481 319.3490 434.9302 332.6701 435.4123 343.8219 435.8944 354.3016 436.3765 364.4416 436.8586 373.4093 437.3408 380.7414 437.8229 386.4355 438.3050 390.6172 438.7871 392.9252 439.2692 393.5200 439.7513 395.3585 440.2335 399.4958 440.7156 403.4958 441.1977 406.6314 441.6798 409.1957 442.1619 411.7015 442.6440 414.4358 443.1262 416.7954 443.6083 417.7690 444.0904 417.2515 444.5725 416.4613 445.0546 415.6078 445.5367 414.5131 446.0189 413.0481 446.5010 411.2429 446.9831 409.2795 447.4652 408.3673 447.9473 407.0230 448.4294 401.9716 448.9116 392.7930 449.3937 383.0732 449.8758 376.0197 450.3579 369.2260 450.8400 357.6675 451.3221 339.6368 451.8043 319.9865 452.2864 300.4911 452.7685 281.3218 453.2506 263.1407 453.7327 246.1341 454.2148 229.5112 454.6970 212.0443 455.1791 193.3237 455.6612 177.0349 456.1433 163.5818 456.6254 152.2069 457.1075 142.7761 457.5897 134.9953 458.0718 128.0783 458.5539 121.5407 459.0360 116.3759 459.5181 110.9274 460.0002 108.3728 460.4824 106.0191 460.9645 104.3982 461.4466 102.5893 461.9287 99.42047 462.4108 95.03302 462.8929 90.98178 463.3751 88.95926 463.8572 88.98871 464.3393 88.10126 464.8214 85.66531 465.3035 83.01956 465.7856 80.58411 466.2678 78.13582 466.7499 75.16212 467.2320 71.41409 467.7141 67.76120 468.1962 65.91013 468.6783 66.13278 469.1605 64.98590 469.6426 61.08907 470.1247 56.53374 470.6068 52.59688 471.0889 49.28021 471.5710 46.46040 472.0532 44.72366 472.5353 43.16319 473.0174 40.24820 473.4995 35.93677 473.9816 31.20328 474.4637 25.91948 474.9459 20.94965 475.4280 17.97066 475.9101 17.58743 476.3922 17.23846 476.8743 15.91446 477.3564 14.04625 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504.3550 8.764389 504.8371 8.477859 505.3192 5.579697 505.8013 3.839264 506.2834 4.066711 506.7656 4.665680 507.2477 4.806152 507.7298 4.776718 508.2119 5.459335 508.6940 7.574844 509.1761 10.24310 509.6583 11.57228 510.1404 11.33177 510.6225 11.04330 511.1046 10.98558 511.5867 11.16878 512.0688 11.78099 512.5510 12.77818 513.0331 13.38551 513.5152 12.98180 513.9973 12.09203 514.4794 11.35782 514.9615 10.81406 515.4437 10.61879 515.9258 10.86957 516.4079 11.52481 516.8900 12.58060 517.3721 14.75407 517.8542 15.86172 518.3364 14.33578 518.8185 12.16042 519.3006 11.49901 519.7827 12.50320 520.2648 13.87799 520.7469 14.54369 521.2291 14.53897 521.7112 14.44247 522.1933 14.24519 522.6754 13.95502 523.1575 12.88278 523.6396 12.09927 524.1218 13.29771 524.6039 16.55325 525.0860 19.44406 525.5681 18.76324 526.0502 14.61775 526.5323 12.40800 527.0145 12.98135 527.4966 14.10147 527.9787 14.99271 528.4608 15.61708 528.9429 15.94191 529.4250 15.88142 529.9072 15.98218 530.3893 17.19040 530.8714 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