#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:26 +0300 (Thu, 26 Apr 2018) $ #$Revision: 499 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000053.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_1000053 loop_ _publ_author_name 'Kolitsch, U.' _publ_section_title ; The crystal structures of kidwellite and 'laubmannite', two complex fibrous iron phosphates Locality: Clara mine, Black Forest, Germany ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 147 _journal_page_last 165 _journal_paper_doi 10.1180/0026461046810177 _journal_volume 68 _journal_year 2004 _chemical_compound_source R060324 _chemical_formula_sum 'As0.476 Cu0.356 Fe9 H19 Na O38 P5.524' _chemical_name_mineral Kidwellite _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 107.07 _cell_angle_gamma 90 _cell_length_a 20.117 _cell_length_b 5.185 _cell_length_c 13.978 _cell_volume 1393.769 _exptl_crystal_density_diffrn 3.293 _cod_original_formula_sum 'Na Fe9 (P5.524 As.476) Cu.356 O38 H19' _cod_database_code 9011825 _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 R060324.rod _rod_data_source.block 3500000 _rod_database.code 1000053 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 9011825 COD http://www.crystallography.net/cod/9011825.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 119.9781 0.0000000E+00 120.4602 0.1575930 120.9423 0.2042240 121.4244 1.669250 121.9066 3.647095 122.3887 6.055542 122.8708 8.108032 123.3529 9.281433 123.8350 10.45459 124.3171 12.12872 124.7993 14.36920 125.2814 16.82019 125.7635 19.10632 126.2456 21.10944 126.7277 23.27179 127.2098 25.54749 127.6920 28.19653 128.1741 31.39136 128.6562 35.13745 129.1383 39.73822 129.6204 46.46637 130.1025 54.94873 130.5847 62.08447 131.0668 66.15826 131.5489 67.83191 132.0310 69.26617 132.5131 70.63416 132.9952 72.34387 133.4774 75.07568 133.9595 78.77246 134.4416 82.60962 134.9237 86.02142 135.4058 89.15149 135.8879 92.38464 136.3701 97.14661 136.8522 101.7066 137.3343 105.0234 137.8164 107.8516 138.2985 109.7672 138.7806 109.3411 139.2628 107.6915 139.7449 104.7588 140.2270 100.0184 140.7091 94.71973 141.1912 90.05707 141.6733 86.62531 142.1555 83.92731 142.6376 80.05188 143.1197 73.80286 143.6018 67.59973 144.0839 61.51978 144.5660 55.65564 145.0482 50.07941 145.5303 44.82086 146.0124 39.91016 146.4945 35.46570 146.9766 31.86322 147.4587 28.25946 147.9409 24.29193 148.4230 20.00562 148.9051 15.59229 149.3872 10.89581 149.8693 6.231506 150.3514 2.703979 150.8336 1.348267 151.3157 0.5825810 151.7978 1.395508 152.2799 4.889282 152.7620 7.821289 153.2441 8.084351 153.7263 6.728516 154.2084 5.368958 154.6905 4.695374 155.1726 4.373413 155.6547 3.793884 156.1368 3.266052 156.6190 1.915771 157.1011 1.010925 157.5832 5.007874 158.0653 9.144836 158.5474 12.96381 159.0295 16.28021 159.5117 19.29797 159.9938 22.03021 160.4759 24.55286 160.9580 26.65924 161.4401 28.52094 161.9222 30.59521 162.4044 33.54895 162.8865 37.76044 163.3686 40.93457 163.8507 42.40057 164.3328 43.46832 164.8149 44.52441 165.2971 45.70020 165.7792 47.06824 166.2613 48.82800 166.7434 51.34253 167.2255 53.13995 167.7076 54.14655 168.1898 54.63770 168.6719 54.70264 169.1540 54.39221 169.6361 53.87054 170.1182 53.41150 170.6003 53.28680 171.0825 52.42236 171.5646 49.65833 172.0467 46.56268 172.5288 45.28101 173.0109 46.60419 173.4930 48.73743 173.9752 48.57379 174.4573 46.01508 174.9394 43.20331 175.4215 40.33392 175.9036 37.64771 176.3857 35.85663 176.8679 35.50348 177.3500 35.56213 177.8321 35.19714 178.3142 33.80829 178.7963 32.19788 179.2784 30.78760 179.7606 29.53448 180.2427 28.26300 180.7248 26.97778 181.2069 25.59937 181.6890 24.02753 182.1711 22.23547 182.6533 20.47192 183.1354 19.00311 183.6175 17.86932 184.0996 16.72198 184.5817 15.16309 185.0638 13.77472 185.5460 13.11346 186.0281 13.26855 186.5102 13.56787 186.9923 12.96173 187.4744 10.95453 187.9565 9.361755 188.4387 8.636536 188.9208 8.201843 189.4029 7.689514 189.8850 6.974731 190.3671 6.155182 190.8492 5.360901 191.3314 4.398285 191.8135 3.842316 192.2956 4.052399 192.7777 4.466156 193.2598 4.582092 193.7419 4.205383 194.2241 3.494629 194.7062 2.857269 195.1883 2.568359 195.6704 2.036835 196.1525 0.7292180 196.6346 0.6434940 197.1168 1.113953 197.5989 0.2310490 198.0810 1.466156 198.5631 2.409058 199.0452 2.093262 199.5273 1.755859 200.0095 1.662628 200.4916 1.660583 200.9737 1.393066 201.4558 0.5985110 201.9379 0.3537290 202.4200 0.3519900 202.9022 0.8671570 203.3843 2.307037 203.8664 3.835388 204.3485 5.336304 204.8306 6.467651 205.3127 7.031982 205.7949 7.168762 206.2770 7.145386 206.7591 6.729767 207.2412 6.608398 207.7233 7.410095 208.2054 8.961090 208.6876 10.26221 209.1697 10.77972 209.6518 10.85181 210.1339 11.06436 210.6160 11.59509 211.0981 12.11810 211.5803 12.22363 212.0624 11.90823 212.5445 11.84491 213.0266 12.34946 213.5087 13.17804 213.9908 14.06155 214.4730 14.98737 214.9551 16.23676 215.4372 18.04254 215.9193 20.47217 216.4014 22.73764 216.8836 24.36707 217.3657 25.87335 217.8478 27.41919 218.3299 29.02585 218.8120 31.09048 219.2941 34.54797 219.7763 40.22900 220.2584 44.50323 220.7405 45.43027 221.2226 45.60556 221.7047 46.61386 222.1868 48.91296 222.6690 52.22214 223.1511 56.42792 223.6332 62.68436 224.1153 67.12939 224.5974 68.26935 225.0795 68.49463 225.5617 69.45380 226.0438 71.62607 226.5259 74.44690 227.0080 77.00977 227.4901 79.46933 227.9722 81.29001 228.4544 82.41974 228.9365 83.04645 229.4186 83.22736 229.9007 83.00806 230.3828 82.50134 230.8649 81.90585 231.3471 81.25781 231.8292 80.42322 232.3113 79.51459 232.7934 78.37796 233.2755 76.85339 233.7576 74.91156 234.2398 72.64368 234.7219 70.22717 235.2040 67.54956 235.6861 64.88116 236.1682 62.55750 236.6503 60.06369 237.1325 56.80356 237.6146 52.66141 238.0967 48.17023 238.5788 44.12125 239.0609 40.74725 239.5430 37.35904 240.0252 33.51529 240.5073 29.87476 240.9894 27.47913 241.4715 26.55511 241.9536 25.75763 242.4357 22.95853 242.9179 17.38568 243.4000 13.38947 243.8821 12.69217 244.3642 13.17999 244.8463 12.40472 245.3284 9.822021 245.8106 6.876709 246.2927 5.213348 246.7748 4.847198 247.2569 4.991394 247.7390 5.638184 248.2211 6.692291 248.7033 8.036346 249.1854 9.650635 249.6675 11.58780 250.1496 13.89059 250.6317 16.56921 251.1138 19.79480 251.5960 23.95444 252.0781 28.53479 252.5602 32.84073 253.0423 36.71548 253.5244 40.73892 254.0065 45.27682 254.4887 50.28113 254.9708 55.86255 255.4529 62.26169 255.9350 69.20853 256.4171 76.21875 256.8992 83.20312 257.3813 90.52829 257.8635 98.59494 258.3456 107.1924 258.8277 116.1872 259.3098 125.8018 259.7919 135.5450 260.2740 144.5785 260.7562 152.7216 261.2383 160.9734 261.7204 169.7846 262.2025 179.1016 262.6846 189.1442 263.1667 200.3488 263.6489 211.8746 264.1310 222.5872 264.6131 232.3258 265.0952 241.9767 265.5773 251.7422 266.0594 261.6069 266.5416 271.6671 267.0237 282.0149 267.5058 292.5218 267.9879 303.1229 268.4700 313.7485 268.9521 324.5236 269.4343 336.3615 269.9164 347.8623 270.3985 357.7134 270.8806 365.5620 271.3627 372.5347 271.8448 380.1698 272.3270 388.7583 272.8091 396.4390 273.2912 402.2174 273.7733 407.1718 274.2554 412.0561 274.7375 416.9680 275.2197 421.1100 275.7018 423.4343 276.1839 423.7847 276.6660 423.8808 277.1481 424.6100 277.6302 424.5491 278.1124 422.7579 278.5945 419.2055 279.0766 414.6578 279.5587 409.9174 280.0408 405.0672 280.5229 399.2213 281.0051 391.8197 281.4872 383.7919 281.9693 375.3993 282.4514 366.7111 282.9335 357.7112 283.4156 348.4408 283.8978 338.9010 284.3799 329.0126 284.8620 318.4608 285.3441 307.8410 285.8262 297.1756 286.3083 286.5985 286.7905 276.3751 287.2726 266.8910 287.7547 257.9927 288.2368 248.3562 288.7189 237.1407 289.2010 226.1324 289.6832 215.8237 290.1653 206.0775 290.6474 196.5767 291.1295 187.1949 291.6116 177.9726 292.0938 169.1421 292.5759 160.9012 293.0580 152.8727 293.5401 144.4363 294.0222 136.3401 294.5043 129.6490 294.9865 124.8669 295.4686 121.2462 295.9507 116.8895 296.4328 110.8772 296.9149 105.8270 297.3970 102.5750 297.8792 99.97925 298.3613 97.07898 298.8434 93.57184 299.3255 89.83685 299.8076 86.62573 300.2897 84.58832 300.7719 81.53207 301.2540 76.26068 301.7361 70.88864 302.2182 66.57623 302.7003 63.59387 303.1824 61.59229 303.6646 60.26151 304.1467 59.81668 304.6288 59.29190 305.1109 59.07907 305.5930 58.45206 306.0751 57.00287 306.5573 54.78702 307.0394 52.08435 307.5215 48.99826 308.0036 45.42548 308.4857 42.75601 308.9678 41.84943 309.4500 41.03522 309.9321 40.03076 310.4142 38.74219 310.8963 37.06964 311.3784 34.88657 311.8605 32.27646 312.3427 29.93903 312.8248 27.89474 313.3069 26.12006 313.7890 25.01215 314.2711 24.04495 314.7532 22.40985 315.2354 19.68265 315.7175 16.37042 316.1996 14.01666 316.6817 13.42877 317.1638 12.54645 317.6459 10.87692 318.1281 8.988434 318.6102 7.405884 319.0923 6.290955 319.5744 5.429443 320.0565 4.504272 320.5386 3.591156 321.0208 2.418030 321.5029 0.4645690 321.9850 1.334137 322.4671 2.248657 322.9492 2.293579 323.4313 2.135559 323.9135 2.484192 324.3956 3.400269 324.8777 4.546967 325.3598 6.622437 325.8419 8.291534 326.3240 8.764465 326.8062 8.344757 327.2883 7.931122 327.7704 8.217377 328.2525 9.166901 328.7346 10.15134 329.2167 11.52295 329.6989 12.50101 330.1810 12.93930 330.6631 12.86551 331.1452 12.30283 331.6273 11.24365 332.1094 9.766113 332.5916 7.996399 333.0737 5.186401 333.5558 3.437988 334.0379 4.063934 334.5200 5.246857 335.0021 5.130859 335.4843 3.142578 335.9664 0.4118960 336.4485 1.211884 336.9306 1.353973 337.4127 1.500244 337.8948 1.426392 338.3770 1.668976 338.8591 2.733978 339.3412 4.566071 339.8233 6.538391 340.3055 8.150452 340.7876 9.418182 341.2697 10.07019 341.7518 9.106903 342.2339 8.499390 342.7160 9.312958 343.1982 11.11429 343.6803 12.77594 344.1624 13.44766 344.6445 13.38184 345.1266 13.84680 345.6087 15.01648 346.0909 16.48495 346.5730 18.46249 347.0551 20.49734 347.5372 21.85040 348.0193 22.08356 348.5014 22.03745 348.9836 23.43289 349.4657 26.78180 349.9478 29.83411 350.4299 31.68625 350.9120 33.22028 351.3941 35.06796 351.8763 37.34189 352.3584 39.69339 352.8405 41.66159 353.3226 43.23486 353.8047 45.10641 354.2868 47.42331 354.7690 50.03256 355.2511 52.79816 355.7332 55.74344 356.2153 58.93338 356.6974 62.59741 357.1795 66.57361 357.6617 70.13049 358.1438 72.89761 358.6259 75.97025 359.1080 80.44864 359.5901 85.51709 360.0722 89.81485 360.5544 92.43958 361.0365 94.56033 361.5186 97.94678 362.0007 102.7234 362.4828 107.6669 362.9649 112.0996 363.4471 116.5930 363.9292 121.9359 364.4113 128.3900 364.8934 134.9142 365.3755 140.7276 365.8576 145.9193 366.3398 150.9260 366.8219 155.7386 367.3040 160.5998 367.7861 165.7992 368.2682 171.3055 368.7503 176.8677 369.2325 182.6165 369.7146 188.3229 370.1967 193.5867 370.6788 198.3802 371.1609 202.8027 371.6430 206.9598 372.1252 210.7831 372.6073 213.9626 373.0894 215.9459 373.5715 217.6653 374.0536 220.1210 374.5357 223.0989 375.0179 225.3163 375.5000 225.9850 375.9821 225.6079 376.4642 225.5496 376.9463 226.3820 377.4284 226.2393 377.9106 224.0544 378.3927 220.5206 378.8748 216.7904 379.3569 213.1223 379.8390 209.2448 380.3211 204.8730 380.8033 200.0406 381.2854 194.7595 381.7675 189.0941 382.2496 182.8869 382.7317 175.7201 383.2138 167.6620 383.6960 159.5699 384.1781 152.0720 384.6602 145.2216 385.1423 138.5745 385.6244 132.3377 386.1065 125.9001 386.5887 118.7171 387.0708 111.2705 387.5529 104.3318 388.0350 98.24612 388.5171 93.02271 388.9992 88.66248 389.4814 86.34528 389.9635 83.18329 390.4456 78.46103 390.9277 73.47046 391.4098 68.81152 391.8919 64.63934 392.3741 61.27881 392.8562 59.34100 393.3383 59.21060 393.8204 58.41577 394.3025 56.17923 394.7846 53.92282 395.2668 51.94791 395.7489 50.33887 396.2310 49.14008 396.7131 48.37616 397.1952 48.04254 397.6773 48.18958 398.1595 49.46454 398.6416 50.12204 399.1237 49.24011 399.6058 48.14639 400.0879 47.97586 400.5700 48.98395 401.0522 50.62366 401.5343 52.35294 402.0164 54.20813 402.4985 55.88742 402.9806 57.12439 403.4627 58.42035 403.9449 59.90649 404.4270 61.61920 404.9091 63.60013 405.3912 65.86957 405.8733 68.43094 406.3554 71.31403 406.8376 74.64780 407.3197 78.03046 407.8018 81.49927 408.2839 84.84314 408.7660 87.67615 409.2481 89.82980 409.7303 92.02084 410.2124 95.14536 410.6945 99.12878 411.1766 102.8653 411.6587 106.1116 412.1408 109.0628 412.6230 111.7070 413.1051 114.1265 413.5872 116.9864 414.0693 121.2001 414.5514 125.7956 415.0335 129.2305 415.5157 131.3912 415.9978 132.6738 416.4799 132.9082 416.9620 132.4873 417.4441 132.7037 417.9262 134.2908 418.4084 135.6037 418.8905 135.6282 419.3726 134.6554 419.8547 133.4435 420.3368 132.2689 420.8189 130.8872 421.3011 128.8306 421.7832 125.9411 422.2653 123.1215 422.7474 120.9032 423.2295 118.5046 423.7116 114.9655 424.1938 110.3866 424.6759 105.9345 425.1580 102.6263 425.6401 100.3471 426.1222 96.77728 426.6043 90.84659 427.0865 85.08176 427.5686 79.85696 428.0507 75.22607 428.5328 71.38223 429.0149 68.36713 429.4970 65.66788 429.9792 62.35477 430.4613 58.14468 430.9434 53.84683 431.4255 48.71765 431.9076 44.13782 432.3897 41.21933 432.8719 39.62289 433.3540 38.07520 433.8361 35.57660 434.3182 32.27670 434.8003 29.12543 435.2824 25.71591 435.7646 23.18723 436.2467 22.37469 436.7288 22.21078 437.2109 21.53833 437.6930 19.98969 438.1751 18.19748 438.6573 16.79044 439.1394 15.74954 439.6215 15.46222 440.1036 16.55469 440.5857 17.79498 441.0678 18.14191 441.5500 17.88052 442.0321 18.11801 442.5142 19.60184 442.9963 21.85864 443.4784 24.13101 443.9605 26.44028 444.4427 28.59250 444.9248 30.36981 445.4069 31.98163 445.8890 33.79620 446.3711 35.89963 446.8532 38.01797 447.3354 39.75613 447.8175 41.42435 448.2996 43.75241 448.7817 46.93698 449.2638 50.54681 449.7459 54.16394 450.2281 57.79056 450.7102 61.44485 451.1923 64.89825 451.6744 68.58008 452.1565 73.02332 452.6386 77.95255 453.1208 82.40186 453.6029 85.79904 454.0850 88.68115 454.5671 92.54425 455.0492 98.44437 455.5313 104.0290 456.0135 108.8456 456.4956 113.5453 456.9777 118.9620 457.4598 125.0318 457.9419 130.8167 458.4240 135.3073 458.9062 138.4845 459.3883 142.6661 459.8704 148.9967 460.3525 154.9728 460.8346 159.9507 461.3167 164.4253 461.7989 169.0383 462.2810 174.0153 462.7631 178.8979 463.2452 182.9792 463.7273 186.1362 464.2094 189.1743 464.6916 192.7897 465.1737 195.7483 465.6558 197.0822 466.1379 197.0378 466.6200 196.6905 467.1021 196.6255 467.5843 196.6882 468.0664 196.6725 468.5485 196.6131 469.0306 195.8229 469.5127 193.8084 469.9948 191.0083 470.4770 188.1946 470.9591 185.4119 471.4412 182.5004 471.9233 179.2726 472.4054 175.8067 472.8875 172.4803 473.3697 169.4154 473.8518 165.9877 474.3339 161.4687 474.8160 155.8875 475.2981 150.8771 475.7802 146.3939 476.2624 142.5513 476.7445 139.6523 477.2266 137.3358 477.7087 135.0104 478.1908 132.4142 478.6729 129.5958 479.1551 126.6114 479.6372 123.1173 480.1193 120.2658 480.6014 117.9558 481.0835 116.2615 481.5656 115.5575 482.0478 115.5358 482.5299 115.4678 483.0120 114.8821 483.4941 113.8824 483.9762 112.8756 484.4583 111.7767 484.9405 110.8617 485.4226 110.4281 485.9047 110.0177 486.3868 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