#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:48:22 +0300 (Thu, 24 May 2018) $ #$Revision: 786 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000282.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_1000282 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 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 R100021.rod _rod_data_source.block 3500000 _rod_database.code 1000282 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 155.1714 0.0000000E+00 155.6535 0.5017970 156.1356 0.8151210 156.6177 0.8461880 157.0999 0.4153330 157.5820 3.1199999E-02 158.0641 0.1666030 158.5462 0.1634640 159.0283 0.2798770 159.5104 0.7741360 159.9926 1.065620 160.4747 0.8077200 160.9568 0.6199380 161.4389 0.6843720 161.9210 0.9800760 162.4031 1.411751 162.8853 2.126347 163.3674 2.873325 163.8495 3.423336 164.3316 3.663803 164.8137 3.726120 165.2958 3.692734 165.7780 3.563332 166.2601 3.243557 166.7422 2.338398 167.2243 1.297321 167.7064 0.7000430 168.1885 1.230019 168.6707 1.951630 169.1528 2.161434 169.6349 1.806477 170.1170 1.370644 170.5991 1.009171 171.0812 0.8029980 171.5634 0.8952980 172.0455 1.518135 172.5276 2.376579 173.0097 3.189644 173.4918 3.939240 173.9739 4.672199 174.4561 5.329113 174.9382 6.001793 175.4203 6.917824 175.9024 8.544651 176.3845 10.35856 176.8666 11.52524 177.3488 11.83413 177.8309 12.00216 178.3130 12.93378 178.7951 14.44188 179.2772 15.79478 179.7593 16.51055 180.2415 16.80048 180.7236 17.07640 181.2057 17.38743 181.6878 17.70187 182.1699 18.07343 182.6520 18.46230 183.1342 18.64482 183.6163 18.24522 184.0984 17.49636 184.5805 17.14285 185.0626 17.41537 185.5447 17.91751 186.0269 17.90760 186.5090 17.40676 186.9911 16.93955 187.4732 16.85994 187.9553 17.12827 188.4374 17.60574 188.9196 18.37254 189.4017 19.22749 189.8838 19.67440 190.3659 19.70082 190.8480 19.68198 191.3301 19.96759 191.8123 20.52078 192.2944 20.92139 192.7765 21.02745 193.2586 20.96807 193.7407 21.20532 194.2228 21.79416 194.7050 22.28696 195.1871 22.28155 195.6692 21.78262 196.1513 21.10406 196.6334 20.21654 197.1155 19.22507 197.5977 18.60687 198.0798 18.45695 198.5619 18.31039 199.0440 17.68890 199.5261 16.55962 200.0082 15.42421 200.4904 14.31620 200.9725 13.27898 201.4546 12.61255 201.9367 12.39138 202.4188 12.32591 202.9009 12.15194 203.3831 11.86305 203.8652 11.49858 204.3473 11.01021 204.8294 10.42572 205.3115 10.08844 205.7936 10.05572 206.2758 10.14412 206.7579 10.15264 207.2400 10.05380 207.7221 9.995136 208.2042 9.987549 208.6863 10.03378 209.1685 10.32953 209.6506 11.04133 210.1327 11.72514 210.6148 11.72475 211.0969 10.72603 211.5790 10.14000 212.0612 10.51339 212.5433 11.87394 213.0254 12.55315 213.5075 12.35947 213.9896 11.86474 214.4717 11.81922 214.9538 12.46005 215.4360 12.89694 215.9181 12.85989 216.4002 12.32542 216.8823 11.81808 217.3644 11.33649 217.8465 10.87303 218.3287 10.40329 218.8108 9.898117 219.2929 9.446880 219.7750 9.059944 220.2571 8.733440 220.7392 8.504490 221.2214 8.409420 221.7035 8.373119 222.1856 8.285809 222.6677 8.093483 223.1498 7.966972 223.6319 7.962154 224.1141 8.089893 224.5962 8.258602 225.0783 8.535007 225.5604 8.791630 226.0425 8.821491 226.5246 8.435741 227.0068 8.192631 227.4889 8.289543 227.9710 8.794762 228.4531 9.185963 228.9352 9.438148 229.4173 9.597649 229.8995 9.698044 230.3816 9.634331 230.8637 9.703918 231.3458 9.997921 231.8279 10.54617 232.3100 11.14562 232.7922 11.78968 233.2743 12.48727 233.7564 13.28507 234.2385 14.30978 234.7206 15.20506 235.2027 15.89156 235.6849 16.37115 236.1670 16.59181 236.6491 16.30326 237.1312 15.95786 237.6133 16.15493 238.0954 17.15293 238.5776 18.25110 239.0597 19.31950 239.5418 20.36663 240.0239 21.25703 240.5060 21.94454 240.9881 22.51391 241.4703 23.06282 241.9524 23.57307 242.4345 24.10288 242.9166 24.74319 243.3987 25.56777 243.8808 25.91663 244.3630 25.55434 244.8451 24.92587 245.3272 24.59437 245.8093 24.84174 246.2914 24.86607 246.7735 24.41907 247.2557 23.44633 247.7378 22.62392 248.2199 21.96766 248.7020 21.40496 249.1841 20.87639 249.6662 20.42253 250.1484 19.92360 250.6305 19.30456 251.1126 18.55915 251.5947 18.08376 252.0768 17.97106 252.5589 18.03927 253.0411 18.10481 253.5232 18.15234 254.0053 18.21212 254.4874 18.29213 254.9695 18.38111 255.4516 18.30537 255.9338 18.01106 256.4159 17.65452 256.8980 17.38349 257.3801 17.19686 257.8622 17.14754 258.3444 17.28783 258.8265 17.59950 259.3086 17.74971 259.7907 17.75824 260.2728 17.62490 260.7549 17.26234 261.2371 16.45647 261.7192 15.97611 262.2013 16.03620 262.6834 16.58202 263.1655 17.06309 263.6476 17.52930 264.1298 17.85872 264.6119 17.93710 265.0940 17.69054 265.5761 17.43069 266.0582 17.15080 266.5403 16.88274 267.0225 16.85687 267.5046 17.14321 267.9867 17.49136 268.4688 17.70552 268.9509 17.74027 269.4330 17.85554 269.9152 18.06201 270.3973 18.37222 270.8794 18.86152 271.3615 19.58196 271.8436 20.34114 272.3257 20.93089 272.8079 21.28008 273.2900 21.97382 273.7721 23.19685 274.2542 24.72231 274.7363 25.85600 275.2184 26.52380 275.7006 27.13512 276.1827 27.94370 276.6648 28.97208 277.1469 29.86491 277.6290 30.61971 278.1111 31.21041 278.5933 31.56858 279.0754 31.69538 279.5575 31.61686 280.0396 31.38518 280.5217 31.00272 281.0038 30.18888 281.4860 28.80457 281.9681 27.19208 282.4502 26.07368 282.9323 25.50006 283.4144 24.74967 283.8965 23.29447 284.3787 21.23077 284.8608 19.57444 285.3429 18.40454 285.8250 17.47332 286.3071 16.41135 286.7892 15.22351 287.2714 14.12723 287.7535 13.20500 288.2356 12.44589 288.7177 11.91589 289.1998 11.65864 289.6819 11.37051 290.1641 10.53920 290.6462 9.250916 291.1283 8.202263 291.6104 7.825188 292.0925 7.861382 292.5746 7.556114 293.0568 6.888451 293.5389 6.120018 294.0210 5.479149 294.5031 4.957077 294.9852 4.536247 295.4673 4.257404 295.9495 4.050850 296.4316 3.794365 296.9137 3.490234 297.3958 3.170456 297.8779 2.888195 298.3600 2.614231 298.8422 2.241768 299.3243 1.629417 299.8064 1.033756 300.2885 0.9057810 300.7706 1.184990 301.2527 1.451908 301.7349 1.392536 302.2170 1.120899 302.6991 0.8229260 303.1812 0.5181540 303.6633 0.2292330 304.1454 5.4572999E-02 304.6276 0.3124960 305.1097 0.4760970 305.5918 0.4350010 306.0739 0.3006550 306.5560 0.1875230 307.0381 9.4035998E-02 307.5203 8.2549997E-02 308.0024 0.2349430 308.4845 0.5113140 308.9666 0.8187830 309.4487 1.178905 309.9308 1.510544 310.4130 1.770630 310.8951 1.972115 311.3772 1.992184 311.8593 1.606834 312.3414 1.007278 312.8235 0.4953650 313.3057 0.1504670 313.7878 4.2881001E-02 314.2699 3.0136000E-02 314.7520 0.2026290 315.2341 0.3820800 315.7162 0.2972370 316.1984 0.1129800 316.6805 1.5633000E-02 317.1626 0.2465440 317.6447 0.4045450 318.1268 0.2792170 318.6089 0.1147880 319.0911 0.4742740 319.5732 0.7851450 320.0553 0.9807700 320.5374 1.001495 321.0195 0.6622620 321.5016 0.3214230 321.9838 4.4155002E-02 322.4659 0.1687890 322.9480 0.3247490 323.4301 0.4342500 323.9122 0.4709400 324.3943 0.4202310 324.8765 0.1783940 325.3586 1.0600000E-03 325.8407 6.0692001E-02 326.3228 4.3476000E-02 326.8049 5.6426998E-02 327.2870 0.1427040 327.7692 0.2281110 328.2513 0.2873310 328.7334 0.3122180 329.2155 0.3293340 329.6976 0.3035350 330.1797 0.2801170 330.6619 0.3464050 331.1440 0.6660230 331.6261 0.8581430 332.1082 0.7635380 332.5903 0.3155630 333.0724 6.7276001E-02 333.5546 6.6845000E-02 334.0367 0.2223050 334.5188 0.4711230 335.0009 0.9371870 335.4830 1.213608 335.9651 1.169922 336.4473 0.8349490 336.9294 0.5679820 337.4115 0.3570400 337.8936 0.2375760 338.3757 0.2246890 338.8578 0.3033750 339.3399 0.5983660 339.8221 1.233192 340.3042 2.039753 340.7863 2.437462 341.2684 2.387054 341.7505 2.160049 342.2326 1.802773 342.7148 1.321388 343.1969 1.192089 343.6790 1.519917 344.1611 2.071632 344.6432 2.479176 345.1253 2.742470 345.6075 2.895905 346.0896 2.933258 346.5717 2.868565 347.0538 2.753166 347.5359 2.580898 348.0180 2.385151 348.5002 2.140232 348.9823 1.884155 349.4644 1.784954 349.9465 2.034164 350.4286 2.408375 350.9107 2.475563 351.3929 2.245556 351.8750 2.013206 352.3571 1.991997 352.8392 2.141960 353.3213 2.423794 353.8034 2.968910 354.2856 3.438679 354.7677 3.387920 355.2498 2.928684 355.7319 2.517132 356.2140 2.479519 356.6961 2.601974 357.1783 2.653454 357.6604 2.554424 358.1425 2.498226 358.6246 2.686142 359.1067 2.998314 359.5888 3.204407 360.0710 3.047237 360.5531 2.873016 361.0352 2.940857 361.5173 3.312599 361.9994 3.552578 362.4815 3.405960 362.9637 3.065521 363.4458 2.750626 363.9279 2.459106 364.4100 2.264805 364.8921 2.198669 365.3742 2.252235 365.8564 2.371983 366.3385 2.691807 366.8206 2.967449 367.3027 3.049923 367.7848 2.859329 368.2669 2.563942 368.7491 2.085907 369.2312 1.518288 369.7133 1.133316 370.1954 1.074684 370.6775 1.065418 371.1596 0.9659120 371.6418 0.6415750 372.1239 0.5914990 372.6060 1.005615 373.0881 1.538528 373.5702 1.675362 374.0523 1.235832 374.5345 0.8288190 375.0166 0.6146700 375.4987 0.5932080 375.9808 0.4814760 376.4629 0.2526630 376.9450 2.1778001E-02 377.4272 0.1077420 377.9093 0.1350520 378.3914 6.8049997E-02 378.8735 0.1474270 379.3556 0.4082720 379.8377 0.3674200 380.3199 3.6960000E-03 380.8020 0.3519440 381.2841 0.4456830 381.7662 0.3095320 382.2483 4.4661999E-02 382.7304 0.4064220 383.2126 0.8264660 383.6947 0.8537480 384.1768 0.5521810 384.6589 0.2712330 385.1410 0.2168010 385.6231 0.2739490 386.1053 0.2169190 386.5874 3.7758000E-02 387.0695 9.2648000E-02 387.5516 4.9518999E-02 388.0337 0.1430090 388.5158 0.4552230 388.9980 1.007534 389.4801 1.539986 389.9622 1.849213 390.4443 1.941830 390.9264 1.886974 391.4085 1.534069 391.8907 1.184357 392.3728 1.113979 392.8549 1.489990 393.3370 1.827381 393.8191 1.741314 394.3012 1.499386 394.7834 1.556377 395.2655 2.450016 395.7476 3.306541 396.2297 3.754559 396.7118 3.723743 397.1939 3.720299 397.6761 3.940811 398.1582 4.152969 398.6403 4.163868 399.1224 3.563774 399.6045 3.222317 400.0866 3.263470 400.5688 3.645729 401.0509 4.136127 401.5330 4.898834 402.0151 5.584019 402.4972 6.005325 402.9793 6.040291 403.4615 6.131935 403.9436 6.317924 404.4257 6.527607 404.9078 6.609501 405.3899 6.514023 405.8720 6.476818 406.3542 6.547527 406.8363 6.732719 407.3184 7.171738 407.8005 7.931702 408.2826 8.682507 408.7647 9.035809 409.2469 9.023743 409.7290 9.128426 410.2111 9.500301 410.6932 9.969231 411.1753 10.09027 411.6574 9.911926 412.1396 9.934139 412.6217 10.72665 413.1038 11.88541 413.5859 12.60159 414.0680 12.75211 414.5501 12.77891 415.0323 13.16087 415.5144 13.72375 415.9965 14.13655 416.4786 14.02391 416.9607 13.87106 417.4428 13.99797 417.9250 14.40568 418.4071 15.08187 418.8892 16.33881 419.3713 17.68638 419.8534 18.67321 420.3355 18.97989 420.8177 19.29922 421.2998 19.82175 421.7819 20.52321 422.2640 21.36526 422.7461 22.34689 423.2282 23.45203 423.7104 24.71679 424.1925 26.18510 424.6746 27.61322 425.1567 28.87416 425.6388 30.15917 426.1209 31.67453 426.6031 33.60399 427.0852 35.42214 427.5673 36.95858 428.0494 38.32546 428.5315 40.06923 429.0136 42.26482 429.4958 44.65473 429.9779 47.03444 430.4600 49.38039 430.9421 51.88636 431.4242 54.49412 431.9063 57.37979 432.3885 60.87198 432.8706 64.93887 433.3527 69.07777 433.8348 73.09458 434.3169 77.05738 434.7990 81.09804 435.2812 85.19657 435.7633 89.46072 436.2454 94.12553 436.7275 98.96706 437.2096 103.6264 437.6917 108.1444 438.1739 112.2169 438.6560 115.3782 439.1381 117.8164 439.6202 119.9998 440.1023 122.3332 440.5844 124.3704 441.0666 125.5855 441.5487 125.9081 442.0308 126.3799 442.5129 127.3991 442.9950 128.8651 443.4771 130.6934 443.9593 133.2070 444.4414 135.7111 444.9235 137.6586 445.4056 139.3760 445.8877 142.0720 446.3698 147.0150 446.8520 152.0198 447.3341 156.2826 447.8162 159.6660 448.2983 162.6079 448.7804 165.2613 449.2625 167.3401 449.7447 168.5978 450.2268 169.4351 450.7089 168.5849 451.1910 165.9506 451.6731 161.4614 452.1552 154.2894 452.6374 144.0672 453.1195 133.0515 453.6016 122.3570 454.0837 112.0851 454.5658 102.5122 455.0479 93.68671 455.5301 85.72784 456.0122 79.05707 456.4943 73.52556 456.9764 68.81410 457.4585 64.81885 457.9406 61.44657 458.4228 58.50519 458.9049 56.01132 459.3870 53.87624 459.8691 52.05122 460.3512 50.57047 460.8333 49.53341 461.3155 49.05756 461.7976 48.71449 462.2797 48.20185 462.7618 47.63186 463.2439 47.21007 463.7260 47.25056 464.2082 47.24088 464.6903 46.95358 465.1724 46.38162 465.6545 45.70190 466.1366 44.78203 466.6187 43.87989 467.1009 43.16901 467.5830 42.99905 468.0651 42.55211 468.5472 41.82857 469.0293 40.83463 469.5114 39.56029 469.9936 37.98038 470.4757 36.17476 470.9578 34.12036 471.4399 31.81951 471.9220 29.55511 472.4041 27.37856 472.8863 25.16698 473.3684 22.76917 473.8505 20.19467 474.3326 17.83057 474.8147 15.72579 475.2968 13.87147 475.7790 12.32023 476.2611 11.03584 476.7432 9.826225 477.2253 8.478409 477.7074 7.174004 478.1895 6.295399 478.6717 5.844341 479.1538 5.376877 479.6359 4.421925 480.1180 3.303234 480.6001 2.431667 481.0822 2.009701 481.5644 1.680931 482.0465 1.242424 482.5286 0.7627330 483.0107 0.3901180 483.4928 0.1159520 483.9749 8.6669996E-03 484.4571 0.2092780 484.9392 0.8030200 485.4213 1.070896 485.9034 0.6307980 486.3855 5.2044000E-02 486.8676 0.2821660 487.3498 0.2025490 487.8319 0.1843220 488.3140 0.2621880 488.7961 0.4163590 489.2782 0.6387060 489.7603 0.9913980 490.2425 1.193321 490.7246 1.044907 491.2067 0.5974270 491.6888 0.4965210 492.1709 0.8009110 492.6530 1.111073 493.1352 0.9933550 493.6173 0.5497090 494.0994 0.1868670 494.5815 4.1129999E-02 495.0636 0.1054840 495.5457 0.1545560 496.0279 0.6327020 496.5100 1.012817 496.9921 1.151684 497.4742 1.116577 497.9563 0.9010850 498.4384 0.5153390 498.9206 0.1870350 499.4027 0.1271210 499.8848 0.1194460 500.3669 3.3562001E-02 500.8490 0.5477870 501.3311 0.9122010 501.8133 0.8591500 502.2954 0.6060750 502.7775 0.5658680 503.2596 1.076252 503.7417 1.455273 504.2238 1.497192 504.7060 1.210922 505.1881 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