#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:59:44 +0300 (Thu, 26 Apr 2018) $ #$Revision: 581 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000123.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_1000123 loop_ _publ_author_name 'Bao, R. L.' 'Kong, Z. P.' 'Cu, M.' 'Yue, B.' 'Weng, L. H.' 'He, H. Y.' _publ_section_title ; Hydrothermal synthesis and thermal stability of natural mineral lindgrenite Note: atomic coordinates transformed to standard setting ; _journal_name_full 'Chemical Research in Chinese Universities' _journal_page_first 679 _journal_page_last 683 _journal_paper_doi 10.1016/S1005-9040(06)60189-X _journal_volume 22 _journal_year 2006 _chemical_compound_source Synthetic _chemical_formula_sum 'Cu3 H2 Mo2 O10' _chemical_name_mineral Lindgrenite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 98.535 _cell_angle_gamma 90 _cell_length_a 5.3867 _cell_length_b 14.001 _cell_length_c 5.6010 _cell_volume 417.745 _exptl_crystal_density_diffrn 4.329 _cod_original_formula_sum 'Mo2 Cu3 O10 H2' _cod_database_code 9016010 _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 R110061.rod _rod_data_source.block 3500000 _rod_database.code 1000123 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 9016010 COD http://www.crystallography.net/cod/9016010.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 156.2072 0.0000000E+00 156.6893 0.1315310 157.1714 3.521179 157.6535 7.358704 158.1356 9.159912 158.6177 8.969360 159.0999 8.223480 159.5820 8.297150 160.0641 9.346527 160.5462 9.587891 161.0283 7.800690 161.5104 6.040558 161.9926 5.952667 162.4747 7.765961 162.9568 10.44678 163.4389 13.22653 163.9210 16.06155 164.4031 18.24423 164.8853 18.90845 165.3674 19.08142 165.8495 20.25394 166.3316 22.71637 166.8137 26.02057 167.2958 30.24506 167.7780 35.10037 168.2601 39.41364 168.7422 42.33575 169.2243 43.49875 169.7064 46.05475 170.1885 51.97360 170.6707 57.51541 171.1528 60.46130 171.6349 61.14648 172.1170 60.72449 172.5991 60.17416 173.0812 59.56488 173.5634 57.64331 174.0455 53.16150 174.5276 48.25320 175.0097 43.75262 175.4918 39.62906 175.9739 35.45557 176.4561 30.61639 176.9382 24.41144 177.4203 19.62296 177.9024 17.20245 178.3845 15.26944 178.8666 12.88309 179.3488 9.936523 179.8309 6.830719 180.3130 4.011200 180.7951 0.7185060 181.2772 0.1777040 181.7593 3.697327 182.2415 8.120972 182.7236 9.656982 183.2057 7.614014 183.6878 4.121246 184.1699 2.352356 184.6520 3.096954 185.1342 4.359924 185.6163 6.811493 186.0984 9.499054 186.5805 11.05362 187.0626 10.98645 187.5447 10.72269 188.0269 13.18295 188.5090 19.23157 188.9911 24.13318 189.4732 26.41306 189.9553 26.87115 190.4374 27.35257 190.9196 28.78210 191.4017 30.33368 191.8838 31.08548 192.3659 31.21814 192.8480 32.38403 193.3301 35.86545 193.8123 40.14774 194.2944 41.88333 194.7765 39.09311 195.2586 34.78128 195.7407 33.27338 196.2228 34.10995 196.7050 34.97717 197.1871 34.98868 197.6692 34.62018 198.1513 34.18860 198.6334 33.61194 199.1155 33.13693 199.5977 32.77298 200.0798 32.53726 200.5619 32.55966 201.0440 33.26199 201.5261 34.87418 202.0082 35.69495 202.4904 34.52921 202.9725 33.20660 203.4546 32.42868 203.9367 32.36423 204.4188 33.00983 204.9009 34.78262 205.3831 38.66785 205.8652 40.54935 206.3473 38.61182 206.8294 36.08322 207.3115 34.68011 207.7936 34.73041 208.2758 35.58829 208.7579 36.28909 209.2400 36.17029 209.7221 37.39166 210.2042 41.47653 210.6863 45.45468 211.1685 47.37732 211.6506 46.87323 212.1327 44.95523 212.6148 43.00302 213.0969 40.88998 213.5790 39.09088 214.0612 38.36749 214.5433 37.69849 215.0254 36.66925 215.5075 35.15503 215.9896 33.06772 216.4718 30.15021 216.9539 25.46115 217.4360 22.34494 217.9181 22.32974 218.4002 23.16940 218.8823 22.53751 219.3645 19.86819 219.8466 16.41492 220.3287 13.84604 220.8108 12.29657 221.2929 10.74344 221.7750 8.778870 222.2572 6.845764 222.7393 5.716187 223.2214 5.676147 223.7035 5.697937 224.1856 4.207397 224.6677 1.339172 225.1499 1.110229 225.6320 2.517670 226.1141 3.263824 226.5962 3.865387 227.0783 4.300507 227.5604 4.893494 228.0426 6.201782 228.5247 8.032227 229.0068 9.618164 229.4889 10.84058 229.9710 11.58600 230.4531 11.47275 230.9353 10.15402 231.4174 8.602783 231.8995 7.625458 232.3816 7.036743 232.8637 6.334930 233.3458 4.837402 233.8280 2.993958 234.3101 2.477966 234.7922 4.274719 235.2743 5.791992 235.7564 5.462708 236.2385 3.835052 236.7207 1.949860 237.2028 0.1559140 237.6849 1.439941 238.1670 2.327087 238.6491 2.050507 239.1312 1.652039 239.6134 1.690338 240.0955 1.971893 240.5776 2.188202 241.0597 2.065643 241.5418 1.751709 242.0239 2.006256 242.5061 2.934296 242.9882 4.450470 243.4703 6.947510 243.9524 9.866699 244.4345 12.40527 244.9166 14.07529 245.3988 15.05121 245.8809 16.17175 246.3630 18.20038 246.8451 19.29794 247.3272 18.19080 247.8093 16.23914 248.2915 15.19235 248.7736 16.01776 249.2557 18.33307 249.7378 20.63702 250.2199 24.04242 250.7020 25.91531 251.1842 24.94885 251.6663 22.62814 252.1484 20.64001 252.6305 19.79083 253.1126 19.80353 253.5947 19.79889 254.0769 20.42410 254.5590 20.17807 255.0411 18.10983 255.5232 15.47363 256.0053 13.86761 256.4874 13.96252 256.9695 14.82037 257.4517 14.17474 257.9338 9.964844 258.4159 6.625610 258.8980 4.519348 259.3801 3.145020 259.8622 1.950745 260.3444 0.7478030 260.8265 0.2576600 261.3086 0.6433720 261.7907 0.4239500 262.2728 0.7725220 262.7549 0.6825560 263.2371 2.355988 263.7192 2.452301 264.2013 0.5292660 264.6834 2.186554 265.1655 3.865021 265.6476 3.874969 266.1298 4.309906 266.6119 5.867035 267.0940 7.508942 267.5761 8.006836 268.0582 7.173157 268.5403 6.189362 269.0225 6.455261 269.5046 8.309204 269.9867 10.15280 270.4688 12.04053 270.9509 13.84991 271.4330 15.40094 271.9152 16.68585 272.3973 18.01862 272.8794 19.84665 273.3615 22.19775 273.8436 23.63474 274.3257 22.56363 274.8079 21.68362 275.2900 23.46396 275.7721 27.90295 276.2542 32.81281 276.7363 36.67780 277.2184 39.51831 277.7006 42.48645 278.1827 45.40018 278.6648 48.57300 279.1469 52.02637 279.6290 55.80450 280.1111 60.41214 280.5933 66.56342 281.0754 73.70773 281.5575 79.79388 282.0396 83.62039 282.5217 87.67361 283.0038 93.58203 283.4860 101.1739 283.9681 109.5072 284.4502 118.7053 284.9323 127.9070 285.4144 135.4200 285.8965 140.8199 286.3787 145.5062 286.8608 150.5523 287.3429 155.6217 287.8250 159.3783 288.3071 160.9955 288.7892 161.7886 289.2714 163.4219 289.7535 165.7911 290.2356 169.0011 290.7177 173.6358 291.1998 179.2333 291.6819 184.4418 292.1641 188.6841 292.6462 192.6400 293.1283 197.2322 293.6104 202.4832 294.0925 208.1153 294.5746 213.6003 295.0568 219.4285 295.5389 226.5122 296.0210 234.8837 296.5031 244.4633 296.9852 255.5275 297.4673 267.8107 297.9495 281.0165 298.4316 296.1843 298.9137 311.7187 299.3958 324.7487 299.8779 334.6956 300.3600 344.7855 300.8422 358.5104 301.3243 373.6164 301.8064 385.9716 302.2885 394.7874 302.7706 400.5251 303.2527 403.4104 303.7349 403.3706 304.2170 401.8051 304.6991 400.8848 305.1812 397.7800 305.6633 388.2156 306.1454 370.0360 306.6276 349.4131 307.1097 330.8494 307.5918 314.3623 308.0739 299.7575 308.5560 287.7391 309.0381 277.2646 309.5203 267.2589 310.0024 257.7167 310.4845 247.9615 310.9666 236.9889 311.4487 225.2196 311.9308 214.9500 312.4130 207.1802 312.8951 200.3499 313.3772 193.0999 313.8593 185.4768 314.3414 177.9958 314.8235 170.9976 315.3057 164.3118 315.7878 157.1392 316.2699 148.8964 316.7520 141.5274 317.2341 136.9570 317.7162 134.3195 318.1984 131.8963 318.6805 129.2710 319.1626 126.4369 319.6447 122.9424 320.1268 118.3853 320.6089 115.1432 321.0911 116.0449 321.5732 118.7321 322.0553 119.8320 322.5374 117.9074 323.0195 115.3731 323.5016 114.7898 323.9838 116.1639 324.4659 117.6980 324.9480 118.1197 325.4301 118.8717 325.9122 121.9934 326.3943 128.0906 326.8765 134.0403 327.3586 137.2773 327.8407 138.2826 328.3228 139.5178 328.8049 141.1401 329.2870 143.7866 329.7692 148.0350 330.2513 153.7728 330.7334 160.2937 331.2155 168.8377 331.6976 177.7650 332.1797 182.5901 332.6619 181.6479 333.1440 179.9715 333.6261 182.1362 334.1082 186.7776 334.5903 190.8366 335.0724 193.7313 335.5546 195.3708 336.0367 195.2228 336.5188 193.1347 337.0009 190.8706 337.4830 188.9508 337.9651 187.7167 338.4473 188.0346 338.9294 191.4254 339.4115 194.1317 339.8936 192.5780 340.3758 187.2660 340.8579 181.9809 341.3400 178.0266 341.8221 174.8428 342.3042 171.5647 342.7863 168.2025 343.2685 164.6494 343.7506 160.4067 344.2327 155.9454 344.7148 152.6052 345.1969 150.9739 345.6790 149.6847 346.1612 147.3038 346.6433 143.9775 347.1254 139.8550 347.6075 133.7763 348.0896 127.5055 348.5717 123.6254 349.0539 122.4013 349.5360 121.6628 350.0181 120.0929 350.5002 117.6536 350.9823 114.5294 351.4644 109.8240 351.9466 105.2288 352.4287 101.7771 352.9108 99.39780 353.3929 97.70367 353.8750 96.61038 354.3571 96.03244 354.8393 95.81210 355.3214 96.27591 355.8035 96.34146 356.2856 95.38104 356.7677 93.80804 357.2498 92.45288 357.7320 91.60703 358.2141 90.70605 358.6962 88.96027 359.1783 86.33646 359.6604 83.11417 360.1425 78.33432 360.6247 73.55978 361.1068 70.64490 361.5889 69.60272 362.0710 68.59033 362.5531 65.98312 363.0352 61.78857 363.5174 58.29047 363.9995 56.43753 364.4816 54.25946 364.9637 50.33026 365.4458 45.40787 365.9279 41.21164 366.4101 38.65509 366.8922 37.20682 367.3743 35.15295 367.8564 32.29874 368.3385 29.60468 368.8206 26.66061 369.3028 23.82260 369.7849 21.71066 370.2670 20.49347 370.7491 19.57361 371.2312 18.03271 371.7133 15.23895 372.1955 13.80273 372.6776 14.86893 373.1597 16.10303 373.6418 15.87820 374.1239 14.54810 374.6060 12.84830 375.0882 11.13300 375.5703 9.424805 376.0524 9.089417 376.5345 12.15909 377.0166 14.49277 377.4987 14.72278 377.9809 13.73959 378.4630 12.84494 378.9451 12.63696 379.4272 11.56335 379.9093 12.32846 380.3914 10.46286 380.8736 9.373718 381.3557 9.083344 381.8378 9.506256 382.3199 10.95627 382.8020 13.29300 383.2841 15.53616 383.7663 16.37119 384.2484 15.42609 384.7305 15.43814 385.2126 16.44147 385.6947 18.28326 386.1768 21.73557 386.6590 25.90775 387.1411 29.21198 387.6232 30.65070 388.1053 30.64526 388.5874 30.44653 389.0695 29.14655 389.5517 29.51923 390.0338 34.04449 390.5159 39.20764 390.9980 41.14902 391.4801 38.86639 391.9622 35.86902 392.4444 36.89853 392.9265 42.49371 393.4086 47.12930 393.8907 49.80795 394.3728 51.59650 394.8549 52.88712 395.3371 53.79474 395.8192 54.56302 396.3013 55.41461 396.7834 56.24445 397.2655 56.60849 397.7477 56.28549 398.2298 56.10211 398.7119 57.04169 399.1940 58.19409 399.6761 58.18259 400.1582 56.21994 400.6404 54.01318 401.1225 53.55832 401.6046 54.72614 402.0867 55.43777 402.5688 55.02252 403.0509 53.89694 403.5331 52.43762 404.0152 50.63077 404.4973 49.17728 404.9794 48.79810 405.4615 48.85471 405.9436 48.18362 406.4258 46.61078 406.9079 44.72855 407.3900 43.01602 407.8721 41.40796 408.3542 39.55008 408.8363 36.42917 409.3185 33.95120 409.8006 34.28903 410.2827 36.52585 410.7648 37.39389 411.2469 35.28992 411.7290 31.34915 412.2112 28.08829 412.6933 25.85205 413.1754 23.33539 413.6575 19.35211 414.1396 15.49875 414.6217 13.79633 415.1039 14.45535 415.5860 15.66623 416.0681 15.63571 416.5502 14.21735 417.0323 13.08398 417.5144 12.87149 417.9966 12.24234 418.4787 10.02072 418.9608 7.057312 419.4429 5.137421 419.9250 5.235474 420.4071 6.493896 420.8893 6.533112 421.3714 4.617157 421.8535 2.498810 422.3356 0.7905880 422.8177 3.558563 423.2998 3.794647 423.7820 1.689880 424.2641 0.2612920 424.7462 0.8641660 425.2283 5.411469 425.7104 7.987091 426.1925 6.969849 426.6747 5.597321 427.1568 4.339050 427.6389 3.435608 428.1210 3.428864 428.6031 4.783661 429.0852 6.325287 429.5674 4.980621 430.0495 0.7526250 430.5316 3.968994 431.0137 0.3016660 431.4958 5.376465 431.9779 6.669540 432.4601 4.052353 432.9422 1.030762 433.4243 0.2310490 433.9064 1.228470 434.3885 2.321701 434.8706 3.701553 435.3528 4.556702 435.8349 3.812164 436.3170 2.287506 436.7991 1.429611 437.2812 2.160080 437.7633 2.862228 438.2455 1.448517 438.7276 1.672638 439.2097 3.557724 439.6918 2.955063 440.1739 1.028015 440.6560 0.6971740 441.1382 2.282471 441.6203 3.436371 442.1024 4.296951 442.5845 4.562546 443.0666 3.541870 443.5487 1.277878 444.0309 1.004669 444.5130 2.480545 444.9951 3.151733 445.4772 3.213684 445.9593 2.244354 446.4414 1.259094 446.9236 0.1633760 447.4057 0.6405330 447.8878 0.4422610 448.3699 0.9848630 448.8520 3.063934 449.3341 5.018951 449.8163 7.161835 450.2984 8.169174 450.7805 7.060745 451.2626 5.899780 451.7447 5.849319 452.2268 6.674347 452.7090 7.503952 453.1911 7.759354 453.6732 7.563660 454.1553 7.448822 454.6374 7.613602 455.1195 7.501266 455.6017 6.511597 456.0838 5.570007 456.5659 5.518906 457.0480 6.480042 457.5301 7.886063 458.0122 9.366974 458.4944 10.91423 458.9765 11.75746 459.4586 11.17128 459.9407 10.94812 460.4228 12.28607 460.9049 14.53343 461.3871 16.56970 461.8692 18.05453 462.3513 19.08846 462.8334 19.93723 463.3155 20.57155 463.7976 20.08240 464.2798 17.19092 464.7619 14.25740 465.2440 14.94868 465.7261 19.35789 466.2082 22.25194 466.6903 20.31392 467.1725 16.75897 467.6546 15.48215 468.1367 16.73251 468.6188 18.89943 469.1009 21.22519 469.5830 23.49646 470.0652 24.70146 470.5473 23.64078 471.0294 23.16609 471.5115 24.74785 471.9936 27.00630 472.4757 28.01456 472.9579 27.34781 473.4400 26.25385 473.9221 26.21596 474.4042 27.41226 474.8863 28.63069 475.3684 29.89557 475.8506 31.21518 476.3327 32.65271 476.8148 34.06570 477.2969 35.22369 477.7790 36.01631 478.2611 36.45892 478.7433 36.43130 479.2254 35.53293 479.7075 35.33327 480.1896 36.31580 480.6717 37.64536 481.1538 39.29391 481.6360 41.20915 482.1181 42.92169 482.6002 44.04758 483.0823 44.47003 483.5644 44.62082 484.0465 44.85834 484.5287 44.52940 485.0108 42.22893 485.4929 39.74739 485.9750 39.55928 486.4571 42.33701 486.9392 44.71687 487.4214 44.00009 487.9035 41.96114 488.3856 42.01318 488.8677 44.93669 489.3498 47.83429 489.8319 48.77708 490.3141 48.07736 490.7962 47.66641 491.2783 47.71799 491.7604 47.48807 492.2425 46.15056 492.7246 44.39275 493.2068 43.90601 493.6889 45.37488 494.1710 47.25121 494.6531 46.91396 495.1352 43.26129 495.6173 40.40312 496.0995 38.61678 496.5816 37.57280 497.0637 37.04832 497.5458 36.92847 498.0279 37.28743 498.5100 38.28499 498.9922 39.20081 499.4743 37.79369 499.9564 32.38821 500.4385 29.06100 500.9206 31.08418 501.4027 33.71541 501.8849 34.00836 502.3670 31.93871 502.8491 29.25531 503.3312 26.55432 503.8133 24.20605 504.2954 23.72612 504.7776 25.57977 505.2597 27.01134 505.7418 26.53296 506.2239 25.18422 506.7060 24.35767 507.1881 24.16322 507.6703 24.11835 508.1524 24.36314 508.6345 24.45744 509.1166 23.43024 509.5987 21.13977 510.0808 18.81601 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