#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:49:44 +0300 (Thu, 24 May 2018) $ #$Revision: 806 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000299.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_1000299 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 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 R110061.rod _rod_data_source.block 3500000 _rod_database.code 1000299 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 158.4706 0.0000000E+00 158.9528 2.0812999E-02 159.4349 0.3451540 159.9170 0.3855510 160.3991 0.1042630 160.8812 1.995125 161.3633 5.236000 161.8455 8.082893 162.3276 9.688400 162.8097 10.79220 163.2918 11.88759 163.7739 12.86391 164.2560 14.05186 164.7382 15.40394 165.2203 17.00291 165.7024 19.20692 166.1845 22.39481 166.6666 26.17110 167.1487 30.07990 167.6309 33.18883 168.1130 37.30053 168.5951 43.79204 169.0772 52.43304 169.5593 61.68596 170.0414 70.01764 170.5236 78.65799 171.0057 88.96263 171.4878 102.0823 171.9699 116.6427 172.4520 132.2703 172.9341 148.8539 173.4163 164.0770 173.8984 176.9948 174.3805 187.4270 174.8626 194.7679 175.3447 199.8596 175.8268 201.4236 176.3090 197.4121 176.7911 187.8492 177.2732 175.2787 177.7553 159.2059 178.2374 140.6162 178.7195 122.9912 179.2017 107.4745 179.6838 93.71173 180.1659 81.57382 180.6480 70.90997 181.1301 61.61942 181.6122 53.50422 182.0944 46.50355 182.5765 40.63614 183.0586 35.96284 183.5407 32.36015 184.0228 29.40751 184.5049 27.12515 184.9871 25.39493 185.4692 24.23241 185.9513 23.56348 186.4334 23.12045 186.9155 22.72378 187.3976 22.43568 187.8798 22.48606 188.3619 22.89816 188.8440 23.56247 189.3261 24.26237 189.8082 25.02032 190.2903 26.09483 190.7725 27.64030 191.2546 29.63935 191.7367 31.99895 192.2188 34.87384 192.7009 37.72649 193.1830 39.59081 193.6652 40.46643 194.1473 40.93877 194.6294 41.52975 195.1115 42.33060 195.5936 42.84966 196.0757 43.14818 196.5579 43.49889 197.0400 43.86789 197.5221 44.25708 198.0042 44.75291 198.4863 45.36368 198.9684 46.05106 199.4506 46.83409 199.9327 47.63638 200.4148 48.76605 200.8969 50.81786 201.3790 53.83584 201.8611 56.94128 202.3433 59.83503 202.8254 62.55707 203.3075 65.14449 203.7896 67.61304 204.2717 69.90947 204.7538 71.75027 205.2360 72.98950 205.7181 74.30369 206.2002 76.32797 206.6823 79.30779 207.1644 81.35946 207.6465 82.21103 208.1287 82.10751 208.6108 81.71364 209.0929 80.93590 209.5750 80.11977 210.0571 79.52853 210.5392 79.07625 211.0214 78.87035 211.5035 78.89295 211.9856 79.28286 212.4677 80.57339 212.9498 83.06826 213.4319 85.88126 213.9140 88.57018 214.3962 91.22523 214.8783 93.91549 215.3604 96.90581 215.8425 99.89978 216.3246 101.6334 216.8067 102.2700 217.2889 101.5164 217.7710 99.01369 218.2531 94.28068 218.7352 89.21786 219.2173 83.99310 219.6994 78.48348 220.1816 72.31242 220.6637 64.93305 221.1458 57.65726 221.6279 51.42633 222.1100 46.52808 222.5921 41.75775 223.0743 36.91710 223.5564 32.12313 224.0385 27.64565 224.5206 23.43906 225.0027 19.76443 225.4848 16.85616 225.9670 14.99736 226.4491 13.28238 226.9312 11.65432 227.4133 10.11936 227.8954 8.640358 228.3775 7.298141 228.8597 5.934113 229.3418 4.431976 229.8239 2.632874 230.3060 1.055267 230.7881 0.3057100 231.2702 1.424500 231.7524 2.055969 232.2345 1.878242 232.7166 1.667465 233.1987 1.936493 233.6808 3.083649 234.1629 3.822716 234.6451 3.960472 235.1272 3.625610 235.6093 3.364243 236.0914 3.148026 236.5735 3.043648 237.0556 3.105125 237.5378 3.424683 238.0199 3.714081 238.5020 4.005127 238.9841 4.255013 239.4662 4.264015 239.9483 3.871742 240.4305 3.451790 240.9126 3.226685 241.3947 3.395042 241.8768 3.317123 242.3589 2.946968 242.8410 2.316002 243.3232 1.494804 243.8053 0.3875580 244.2874 0.7736280 244.7695 1.895912 245.2516 3.123978 245.7337 3.970596 246.2159 4.171951 246.6980 4.013451 247.1801 4.411835 247.6622 5.547112 248.1443 6.969345 248.6264 8.467834 249.1086 10.06348 249.5907 11.70243 250.0728 13.36720 250.5549 15.07958 251.0370 16.95901 251.5191 19.30950 252.0013 21.35487 252.4834 22.76910 252.9655 23.41487 253.4476 23.73400 253.9297 23.62534 254.4118 23.23581 254.8940 22.99446 255.3761 23.33766 255.8582 23.05200 256.3403 21.45837 256.8224 18.00180 257.3046 15.10564 257.7867 12.97240 258.2688 11.29046 258.7509 9.464020 259.2330 7.406227 259.7151 5.412567 260.1973 3.508110 260.6794 1.612030 261.1615 0.3400570 261.6436 8.9988999E-02 262.1257 7.4492998E-02 262.6078 0.2393340 263.0900 0.5765080 263.5721 1.117561 264.0542 2.008835 264.5363 3.405060 265.0184 4.098953 265.5005 3.902451 265.9827 3.237160 266.4648 2.683891 266.9469 2.288887 267.4290 1.883766 267.9111 1.405319 268.3932 0.8517840 268.8754 0.3616030 269.3575 4.9605999E-02 269.8396 0.3658370 270.3217 1.344139 270.8038 3.077866 271.2859 4.603546 271.7681 5.615196 272.2502 6.123085 272.7323 6.531883 273.2144 6.745888 273.6965 7.032021 274.1786 7.713326 274.6608 8.866524 275.1429 10.04232 275.6250 11.11230 276.1071 12.10047 276.5892 13.20981 277.0714 14.37997 277.5535 15.78564 278.0356 17.58018 278.5177 19.76932 278.9998 22.29770 279.4819 25.22694 279.9641 28.48020 280.4462 31.48923 280.9283 34.14937 281.4104 37.05656 281.8925 40.65237 282.3746 44.93423 282.8568 49.95004 283.3389 55.79800 283.8210 62.31363 284.3031 69.08891 284.7852 76.16404 285.2673 83.42648 285.7495 90.87669 286.2316 98.51984 286.7137 106.5298 287.1958 115.2353 287.6779 123.8715 288.1600 131.0088 288.6422 136.6277 289.1243 140.8134 289.6064 143.1726 290.0885 144.0265 290.5706 144.5628 291.0527 144.7960 291.5349 144.8071 292.0170 144.7314 292.4991 144.6163 292.9812 144.7195 293.4633 144.6724 293.9454 144.8812 294.4276 146.8619 294.9097 150.8413 295.3918 155.7619 295.8739 159.8525 296.3560 163.4995 296.8381 168.7700 297.3203 177.0036 297.8024 187.4232 298.2845 198.1992 298.7666 209.2067 299.2487 221.8729 299.7308 238.7460 300.2130 258.8467 300.6951 279.0445 301.1772 298.4779 301.6593 317.0789 302.1414 335.2725 302.6235 352.8570 303.1057 369.0602 303.5878 385.2228 304.0699 399.2283 304.5520 406.8267 305.0341 406.2215 305.5162 399.0847 305.9984 385.6138 306.4805 366.4217 306.9626 344.7890 307.4447 321.0624 307.9268 296.9396 308.4089 274.8503 308.8911 255.0487 309.3732 237.9658 309.8553 224.2216 310.3374 213.6006 310.8195 205.1338 311.3016 199.8002 311.7838 195.7286 312.2659 191.1755 312.7480 185.6337 313.2301 180.0497 313.7122 175.4138 314.1943 171.0925 314.6765 165.8495 315.1586 158.9232 315.6407 151.0731 316.1228 142.5728 316.6049 133.3979 317.0870 124.0067 317.5692 114.3761 318.0513 104.7719 318.5334 95.62425 319.0155 86.57124 319.4976 78.38063 319.9797 71.48283 320.4619 65.91240 320.9440 61.33334 321.4261 58.03729 321.9082 55.52164 322.3903 53.31769 322.8724 50.96481 323.3546 49.40410 323.8367 49.04236 324.3188 49.84277 324.8009 50.98746 325.2830 52.19226 325.7651 53.79189 326.2473 56.00211 326.7294 59.91296 327.2115 63.18768 327.6936 64.90245 328.1757 65.52850 328.6578 67.52623 329.1400 71.81317 329.6221 76.73653 330.1042 81.66087 330.5863 86.60681 331.0684 91.51489 331.5505 95.83095 332.0327 100.1796 332.5148 105.9838 332.9969 114.2390 333.4790 122.6302 333.9611 130.4597 334.4432 137.5189 334.9254 144.9065 335.4075 152.9340 335.8896 160.9252 336.3717 167.8266 336.8538 173.1185 337.3359 178.4720 337.8180 184.7097 338.3001 191.7666 338.7823 196.5787 339.2644 198.8091 339.7465 199.3953 340.2286 198.9836 340.7107 197.4428 341.1928 195.8180 341.6750 194.5763 342.1571 193.3453 342.6392 190.4660 343.1213 185.6540 343.6034 180.5999 344.0855 176.4624 344.5677 173.2430 345.0498 170.1288 345.5319 167.1178 346.0140 164.0598 346.4961 160.6523 346.9782 156.9179 347.4604 153.0056 347.9425 148.7733 348.4246 144.4014 348.9067 140.8243 349.3888 138.1954 349.8709 135.8360 350.3531 133.0245 350.8352 129.8086 351.3173 126.3827 351.7994 122.5142 352.2815 118.5592 352.7636 114.9463 353.2458 111.6745 353.7279 109.0329 354.2100 107.3841 354.6921 106.5118 355.1742 106.0643 355.6563 106.0604 356.1385 106.2874 356.6206 106.5362 357.1027 106.8314 357.5848 107.2909 358.0669 108.0863 358.5490 109.0308 359.0312 109.9975 359.5133 111.0990 359.9954 111.9281 360.4775 112.3262 360.9596 112.2863 361.4417 111.7940 361.9239 111.0032 362.4060 109.6445 362.8881 107.6540 363.3702 105.0912 363.8523 101.5456 364.3344 96.36743 364.8166 90.31731 365.2987 84.21045 365.7808 78.30795 366.2629 72.46468 366.7450 66.62508 367.2271 60.78885 367.7093 55.10645 368.1914 49.48634 368.6735 44.08945 369.1556 38.97762 369.6377 33.92438 370.1198 29.58739 370.6020 26.03636 371.0841 23.22398 371.5662 21.04312 372.0483 20.19620 372.5304 19.15497 373.0125 17.15135 373.4947 13.57521 373.9768 10.86955 374.4589 9.323898 374.9410 8.408524 375.4231 7.214767 375.9052 5.499557 376.3874 4.121033 376.8695 3.518448 377.3516 3.675476 377.8337 3.355362 378.3158 2.399567 378.7979 1.301422 379.2801 0.5514680 379.7622 0.1474760 380.2443 0.1203310 380.7264 0.3431240 381.2085 0.4177780 381.6906 2.6860000E-03 382.1728 0.9157100 382.6549 1.907387 383.1370 2.662506 383.6191 3.269089 384.1012 3.987167 384.5833 4.834686 385.0655 5.960381 385.5476 7.678635 386.0297 9.821396 386.5118 11.85363 386.9939 13.31042 387.4760 14.63898 387.9582 16.52238 388.4403 18.96696 388.9224 21.58043 389.4045 24.08552 389.8866 26.58085 390.3687 29.15797 390.8509 31.64973 391.3330 34.28534 391.8151 37.51295 392.2972 41.18803 392.7793 44.58937 393.2614 46.78562 393.7436 48.89701 394.2257 51.83273 394.7078 56.02309 395.1899 60.33726 395.6720 64.44984 396.1541 68.45284 396.6363 72.45336 397.1184 76.60901 397.6005 80.59805 398.0826 84.34891 398.5647 87.86760 399.0468 91.05451 399.5290 93.67385 400.0111 96.08814 400.4932 98.61070 400.9753 101.8484 401.4574 104.3919 401.9395 106.1119 402.4217 107.0329 402.9038 107.1434 403.3859 105.9293 403.8680 104.6708 404.3501 104.0930 404.8322 104.5904 405.3144 104.3828 405.7965 103.3153 406.2786 101.7317 406.7607 100.0880 407.2428 98.33620 407.7249 96.80101 408.2071 95.71240 408.6892 94.96095 409.1713 93.84669 409.6534 92.31367 410.1355 90.70038 410.6176 89.44622 411.0998 88.43675 411.5819 87.06267 412.0640 85.22831 412.5461 82.92969 413.0282 79.90508 413.5103 76.27087 413.9925 72.65266 414.4746 69.48661 414.9567 66.50059 415.4388 63.31693 415.9209 59.86183 416.4030 56.33144 416.8852 52.74692 417.3673 49.18016 417.8494 45.73628 418.3315 42.66457 418.8136 39.52649 419.2957 35.68452 419.7779 31.34648 420.2600 27.60732 420.7421 25.52092 421.2242 23.91238 421.7063 21.97917 422.1884 19.30340 422.6706 16.73991 423.1527 14.37862 423.6348 12.26308 424.1169 10.45951 424.5990 9.020470 425.0811 7.822548 425.5633 6.888824 426.0454 6.257645 426.5275 5.580093 427.0096 4.822319 427.4917 4.030571 427.9738 3.216774 428.4560 2.274338 428.9381 1.538673 429.4202 1.088570 429.9023 0.8728940 430.3844 0.7200390 430.8665 0.6890950 431.3487 0.5587770 431.8308 0.1383510 432.3129 0.5947720 432.7950 1.040878 433.2771 1.117203 433.7592 1.103912 434.2414 1.440407 434.7235 2.088074 435.2056 2.581696 435.6877 2.744736 436.1698 2.680603 436.6519 2.579865 437.1341 2.443794 437.6162 2.305405 438.0983 2.210464 438.5804 2.125748 439.0625 1.967247 439.5446 1.681694 440.0268 1.446968 440.5089 1.384315 440.9910 1.493576 441.4731 1.767975 441.9552 2.549713 442.4373 3.229774 442.9195 3.331482 443.4016 2.857513 443.8837 2.415123 444.3658 2.322723 444.8479 2.326797 445.3300 2.221458 445.8122 1.741653 446.2943 1.447601 446.7764 1.715103 447.2585 2.247536 447.7406 2.282906 448.2227 1.144333 448.7049 0.1260070 449.1870 0.3463820 449.6691 0.1459500 450.1512 0.1598740 450.6333 0.4721980 451.1154 0.9107820 451.5976 1.374168 452.0797 1.967712 452.5618 2.199348 453.0439 1.853859 453.5260 1.173218 454.0081 0.8852840 454.4903 1.028328 454.9724 1.311447 455.4545 1.628654 455.9366 1.964676 456.4187 2.214447 456.9008 2.369232 457.3830 2.460365 457.8651 2.441589 458.3472 2.373268 458.8293 2.466949 459.3114 2.830536 459.7935 3.345016 460.2757 3.952309 460.7578 4.614220 461.2399 5.152298 461.7220 5.296501 462.2041 5.352463 462.6862 5.675209 463.1684 6.407623 463.6505 6.989395 464.1326 6.959053 464.6147 6.659325 465.0968 6.530128 465.5789 6.766251 466.0611 7.134506 466.5432 7.632019 467.0253 8.239639 467.5074 8.777328 467.9895 9.012024 468.4716 9.346992 468.9538 10.00991 469.4359 11.29123 469.9180 12.24572 470.4001 12.79812 470.8822 13.08110 471.3643 13.24199 471.8465 13.17080 472.3286 13.30570 472.8107 13.83022 473.2928 14.65592 473.7749 15.24013 474.2570 15.51286 474.7392 15.89867 475.2213 16.85235 475.7034 18.26659 476.1855 19.38155 476.6676 20.07903 477.1497 20.60512 477.6319 21.19278 478.1140 21.86306 478.5961 22.67918 479.0782 23.67811 479.5603 24.83208 480.0424 26.12493 480.5246 27.55762 481.0067 29.08865 481.4888 31.03931 481.9709 32.88479 482.4530 34.00494 482.9352 33.81219 483.4173 34.06955 483.8994 35.88537 484.3815 38.50067 484.8636 40.74174 485.3457 42.10074 485.8279 43.29858 486.3100 44.36161 486.7921 45.30732 487.2742 46.72100 487.7563 49.04488 488.2384 51.40764 488.7206 53.27036 489.2027 54.33613 489.6848 55.71459 490.1669 57.51090 490.6490 59.47361 491.1311 61.28601 491.6133 62.93651 492.0954 64.44138 492.5775 65.78833 493.0596 66.98293 493.5417 68.00043 494.0238 68.84446 494.5060 69.74218 494.9881 71.11368 495.4702 72.64793 495.9523 73.52542 496.4344 73.54341 496.9165 73.30735 497.3987 73.59449 497.8808 74.04544 498.3629 73.97216 498.8450 72.67052 499.3271 71.08508 499.8092 69.86112 500.2914 68.90664 500.7735 67.77819 501.2556 66.12524 501.7377 64.36537 502.2198 62.83733 502.7019 61.90515 503.1841 60.31592 503.6662 57.32486 504.1483 53.86654 504.6304 51.05376 505.1125 49.23502 505.5946 47.47002 506.0768 45.79444 506.5589 44.16765 507.0410 42.04976 507.5231 39.03503 508.0052 36.37514 508.4873 34.95907 508.9695 34.82563 509.4516 34.03764 509.9337 32.50262 510.4158 30.65475 510.8979 28.85751 511.3800 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