#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:22:44 +0300 (Thu, 24 May 2018) $ #$Revision: 691 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100023.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100023 loop_ _publ_author_name 'Hill, R. J.' _publ_section_title ; The structure of mooreite Locality: Sterling Hill, New Jersey, USA Note: Isotropic and anisotropic displacement factors taken from ICSD ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1304 _journal_page_last 1311 _journal_paper_doi 10.1107/S0567740880005985 _journal_volume 36 _journal_year 1980 _chemical_compound_source R060089 _chemical_formula_sum 'H42 Mg9 Mn1.882 O42 S2 Zn4' _chemical_name_mineral Mooreite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 92.69 _cell_angle_gamma 90 _cell_length_a 11.147 _cell_length_b 20.350 _cell_length_c 8.202 _cell_volume 1858.503 _exptl_crystal_density_diffrn 2.434 _cod_original_formula_sum 'Mg9 Zn4 Mn1.882 S2 O42 H42' _cod_database_code 9007641 _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 R060089.rod _rod_data_source.block 3500000 _rod_database.code 2100023 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 9007641 COD http://www.crystallography.net/cod/9007641.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 125.0837 0.0000000E+00 125.5658 0.1169430 126.0479 0.6279530 126.5300 1.239143 127.0121 1.347046 127.4943 2.412506 127.9764 3.215801 128.4585 4.062843 128.9406 5.425644 129.4227 5.937634 129.9048 7.353596 130.3869 9.002781 130.8691 11.20238 131.3512 14.22808 131.8333 17.71040 132.3154 20.39231 132.7975 22.04341 133.2796 22.79372 133.7618 22.66236 134.2439 21.61652 134.7260 20.10447 135.2081 18.03020 135.6902 15.41641 136.1723 12.92081 136.6545 10.87559 137.1366 9.421005 137.6187 8.154152 138.1008 7.047745 138.5829 6.094383 139.0650 5.286541 139.5472 4.649712 140.0293 4.048244 140.5114 3.358662 140.9935 2.523739 141.4756 1.845718 141.9577 1.380886 142.4399 1.078518 142.9220 0.6940500 143.4041 0.1355090 143.8862 0.3606870 144.3683 0.6099320 144.8504 0.4931530 145.3326 0.4076190 145.8147 0.4524380 146.2968 0.6129910 146.7789 0.5682370 147.2610 0.1872020 147.7431 0.2812190 148.2253 0.6296160 148.7074 0.7491040 149.1895 0.8989980 149.6716 1.104492 150.1537 1.360329 150.6358 1.706112 151.1180 2.201485 151.6001 2.757969 152.0822 3.284267 152.5643 3.684792 153.0464 4.130741 153.5285 4.700272 154.0107 5.516769 154.4928 6.242825 154.9749 6.790134 155.4570 7.262760 155.9391 7.704441 156.4212 8.191311 156.9034 8.593460 157.3855 8.876389 157.8676 9.037891 158.3497 9.075115 158.8318 8.942265 159.3139 8.693195 159.7961 8.418835 160.2782 8.070702 160.7603 7.757736 161.2424 7.550224 161.7245 7.525974 162.2066 7.453682 162.6888 7.232578 163.1709 6.906822 163.6530 6.573505 164.1351 6.152897 164.6172 5.806435 165.0993 5.655319 165.5815 5.807735 166.0636 6.006248 166.5457 6.147629 167.0278 6.237892 167.5099 6.297501 167.9921 6.293591 168.4742 6.282677 168.9563 6.320492 169.4384 6.460194 169.9205 6.600128 170.4026 6.725357 170.8848 6.814007 171.3669 6.764790 171.8490 6.419205 172.3311 5.934753 172.8132 5.506317 173.2953 5.271454 173.7775 5.028618 174.2596 4.571030 174.7417 3.919529 175.2238 3.226681 175.7059 2.550716 176.1880 1.918999 176.6702 1.382614 177.1523 0.9835620 177.6344 0.6679880 178.1165 0.3543240 178.5986 4.2732000E-02 179.0807 0.1939090 179.5629 0.2618330 180.0450 0.2108270 180.5271 0.1528320 181.0092 7.8354001E-02 181.4913 4.3945000E-02 181.9734 0.2257080 182.4556 0.6330410 182.9377 1.002235 183.4198 0.9267040 183.9019 0.5096470 184.3840 0.1100500 184.8661 0.1449430 185.3483 0.2861440 185.8304 0.3662300 186.3125 0.3762630 186.7946 0.3946150 187.2767 0.5352520 187.7588 0.7765580 188.2409 0.9837910 188.7231 1.080608 189.2052 1.099995 189.6873 1.166031 190.1694 1.285900 190.6515 1.423836 191.1336 1.512840 191.6158 1.560310 192.0979 1.666653 192.5800 1.882980 193.0621 2.198940 193.5442 2.562420 194.0263 2.990051 194.5085 3.428127 194.9906 3.785980 195.4727 4.063354 195.9548 4.340630 196.4369 4.636200 196.9190 4.951588 197.4012 5.324547 197.8833 5.759541 198.3654 6.239735 198.8475 6.731831 199.3296 7.238712 199.8117 7.744411 200.2939 8.231339 200.7760 8.696526 201.2581 9.224789 201.7402 9.842094 202.2223 10.44644 202.7044 10.84782 203.1866 11.01380 203.6687 11.13008 204.1508 11.26455 204.6329 11.42504 205.1150 11.63949 205.5971 11.93001 206.0793 12.22631 206.5614 12.35625 207.0435 12.25020 207.5256 12.24671 208.0077 12.54372 208.4898 13.20295 208.9720 13.76451 209.4541 14.19604 209.9362 14.55261 210.4183 14.94113 210.9004 15.35438 211.3825 15.81102 211.8647 16.33780 212.3468 16.95961 212.8289 17.52909 213.3110 18.02139 213.7931 18.47818 214.2752 19.00890 214.7574 19.68034 215.2395 20.27473 215.7216 20.66851 216.2037 20.77789 216.6858 20.99985 217.1679 21.39544 217.6501 21.87283 218.1322 22.20351 218.6143 22.34249 219.0964 22.43558 219.5785 22.55109 220.0606 22.71710 220.5428 22.81651 221.0249 22.82510 221.5070 22.77783 221.9891 22.76344 222.4712 22.81047 222.9533 22.83560 223.4355 22.79858 223.9176 22.67518 224.3997 22.55676 224.8818 22.44961 225.3639 22.34381 225.8460 22.22909 226.3282 22.16988 226.8103 21.99238 227.2924 21.61707 227.7745 20.97685 228.2566 20.29255 228.7387 19.51641 229.2209 18.71539 229.7030 18.09081 230.1851 17.78102 230.6672 17.41243 231.1493 16.80048 231.6314 15.79533 232.1136 14.95934 232.5957 14.36422 233.0778 13.90350 233.5599 13.35614 234.0420 12.66390 234.5241 11.99667 235.0063 11.40840 235.4884 10.88862 235.9705 10.46214 236.4526 10.17606 236.9347 9.958218 237.4168 9.656834 237.8990 9.207890 238.3811 8.811726 238.8632 8.559116 239.3453 8.500263 239.8274 8.361095 240.3095 8.086109 240.7917 7.762520 241.2738 7.559387 241.7559 7.521313 242.2380 7.515965 242.7201 7.504864 243.2022 7.487751 243.6844 7.507923 244.1665 7.573154 244.6486 7.654396 245.1307 7.698341 245.6128 7.643394 246.0949 7.655155 246.5771 7.817032 247.0592 8.198544 247.5413 8.449127 248.0234 8.494148 248.5055 8.453892 248.9876 8.521969 249.4697 8.765018 249.9519 8.976967 250.4340 9.114033 250.9161 9.180195 251.3982 9.185238 251.8803 9.074318 252.3624 8.922832 252.8446 8.839012 253.3267 8.821171 253.8088 8.884022 254.2909 9.073093 254.7730 9.425842 255.2551 9.610458 255.7373 9.582451 256.2194 9.433887 256.7015 9.263294 257.1836 9.042233 257.6657 8.859562 258.1479 8.732407 258.6300 8.661358 259.1121 8.660046 259.5942 8.786335 260.0763 8.914047 260.5584 8.898834 261.0406 8.689785 261.5227 8.467636 262.0048 8.265965 262.4869 8.086670 262.9690 7.925934 263.4511 7.811878 263.9333 7.678329 264.4154 7.448681 264.8975 7.075996 265.3796 6.746052 265.8617 6.494972 266.3438 6.319527 266.8260 6.166050 267.3081 6.060413 267.7902 5.932629 268.2723 5.723747 268.7544 5.415127 269.2365 5.075737 269.7187 4.682457 270.2008 4.262520 270.6829 4.008362 271.1650 3.967358 271.6471 3.977360 272.1292 3.922756 272.6114 3.795170 273.0935 3.644997 273.5756 3.468182 274.0577 3.277515 274.5398 3.103043 275.0219 2.932045 275.5041 2.819332 275.9862 2.831573 276.4683 2.990887 276.9504 3.077484 277.4325 3.061203 277.9146 2.969734 278.3968 2.864525 278.8788 2.743671 279.3610 2.623287 279.8431 2.514400 280.3252 2.419128 280.8073 2.327820 281.2894 2.242416 281.7715 2.159508 282.2537 2.072029 282.7358 1.980225 283.2179 1.886959 283.7000 1.788631 284.1821 1.685741 284.6642 1.604290 285.1464 1.549484 285.6285 1.501717 286.1106 1.425411 286.5927 1.319782 287.0748 1.221386 287.5569 1.136906 288.0391 1.068901 288.5212 1.042274 289.0033 1.058933 289.4854 1.105106 289.9675 1.225307 290.4496 1.402035 290.9318 1.423222 291.4139 1.088364 291.8960 0.5475850 292.3781 0.3362350 292.8602 0.4740750 293.3423 0.7271180 293.8245 0.9455010 294.3066 1.104582 294.7887 1.071829 295.2708 0.7043650 295.7529 0.1797160 296.2350 0.1139550 296.7172 0.1769160 297.1993 0.1915070 297.6814 0.3494870 298.1635 0.5852510 298.6456 0.6941530 299.1277 0.5656410 299.6099 0.3613610 300.0920 0.3526100 300.5741 0.5146870 301.0562 0.6784100 301.5383 0.7242110 302.0204 0.6899600 302.5026 0.6417680 302.9847 0.5837330 303.4668 0.5315880 303.9489 0.5130250 304.4310 0.5190090 304.9131 0.5136260 305.3953 0.4949970 305.8774 0.4462050 306.3595 0.3216250 306.8416 8.9671999E-02 307.3237 0.1133460 307.8058 0.1068800 308.2880 2.5276000E-02 308.7701 9.4208002E-02 309.2522 3.8295999E-02 309.7343 0.2503050 310.2164 0.4344060 310.6985 0.5823900 311.1807 0.7201610 311.6628 0.8647880 312.1449 1.013428 312.6270 1.156120 313.1091 1.251045 313.5912 1.370159 314.0734 1.575790 314.5555 1.868694 315.0376 2.166561 315.5197 2.454220 316.0018 2.716576 316.4839 2.929832 316.9661 2.970150 317.4482 3.070942 317.9303 3.374832 318.4124 3.848789 318.8945 4.295757 319.3766 4.612595 319.8588 4.886623 320.3409 5.179783 320.8230 5.566441 321.3051 5.896450 321.7872 6.138763 322.2693 6.295078 322.7515 6.370827 323.2336 6.216145 323.7157 6.095219 324.1978 6.138699 324.6799 6.409737 325.1620 6.749969 325.6442 7.246017 326.1263 7.784595 326.6084 8.164787 327.0905 8.220917 327.5726 8.249748 328.0547 8.333965 328.5369 8.482906 329.0190 8.663971 329.5011 8.869514 329.9832 9.108383 330.4653 9.392956 330.9474 9.804237 331.4296 10.16333 331.9117 10.46230 332.3938 10.70420 332.8759 10.77813 333.3580 10.56108 333.8401 10.29413 334.3223 10.17800 334.8044 10.30086 335.2865 10.36851 335.7686 9.825428 336.2507 10.09932 336.7328 10.19773 337.2150 10.13005 337.6971 9.399906 338.1792 9.524502 338.6613 9.306118 339.1434 9.073353 339.6255 9.317352 340.1077 8.681927 340.5898 8.917744 341.0719 8.805367 341.5540 8.851910 342.0361 8.553364 342.5182 8.360855 343.0004 8.535557 343.4825 8.308422 343.9646 8.307934 344.4467 8.099937 344.9288 7.688354 345.4109 7.353207 345.8931 7.199139 346.3752 7.192169 346.8573 7.212822 347.3394 7.256176 347.8215 7.351089 348.3036 7.584946 348.7858 7.909950 349.2679 8.099834 349.7500 8.030994 350.2321 7.867958 350.7142 7.919548 351.1964 8.175846 351.6785 8.478283 352.1606 8.712456 352.6427 8.903511 353.1248 9.114773 353.6069 9.366997 354.0891 9.588207 354.5712 9.718220 355.0533 9.771107 355.5354 9.771881 356.0175 9.750858 356.4996 9.680359 356.9818 9.544296 357.4639 9.346176 357.9460 9.065605 358.4281 8.579075 358.9102 8.016117 359.3923 7.578785 359.8745 7.532284 360.3566 7.492565 360.8387 7.184391 361.3208 6.624489 361.8029 6.092125 362.2850 5.707146 362.7672 5.407791 363.2493 5.144909 363.7314 4.933239 364.2135 4.732098 364.6956 4.506557 365.1777 4.280254 365.6599 4.123127 366.1420 4.068077 366.6241 4.067959 367.1062 4.112789 367.5883 4.206860 368.0704 4.335613 368.5526 4.486832 369.0347 4.670055 369.5168 4.904499 369.9989 5.130199 370.4810 5.469307 370.9631 5.979176 371.4453 6.685535 371.9274 7.358715 372.4095 7.940159 372.8916 8.525593 373.3737 9.211113 373.8558 10.06363 374.3380 10.88519 374.8201 11.65326 375.3022 12.37728 375.7843 13.08653 376.2664 13.79404 376.7485 14.47729 377.2307 15.15253 377.7128 15.85354 378.1949 16.36167 378.6770 16.63296 379.1591 16.74693 379.6412 16.88071 380.1234 17.05913 380.6055 17.04367 381.0876 16.67271 381.5697 15.99854 382.0518 15.34023 382.5339 14.70085 383.0161 14.08699 383.4982 13.52094 383.9803 12.99329 384.4624 12.48065 384.9445 11.97179 385.4266 11.47745 385.9088 11.00940 386.3909 10.56850 386.8730 10.15216 387.3551 9.759415 387.8372 9.385883 388.3193 9.018520 388.8015 8.649467 389.2836 8.302971 389.7657 7.992828 390.2478 7.721405 390.7299 7.500118 391.2120 7.380661 391.6942 7.283550 392.1763 7.165318 392.6584 7.026054 393.1405 6.811455 393.6226 6.457596 394.1047 6.026718 394.5869 5.588882 395.0690 5.227493 395.5511 4.801937 396.0332 4.227955 396.5153 3.531704 396.9974 2.854183 397.4796 2.161835 397.9617 1.548725 398.4438 1.081905 398.9259 0.9084820 399.4080 0.6328130 399.8901 9.3418002E-02 400.3723 0.5522960 400.8544 1.007175 401.3365 1.141586 401.8186 1.240837 402.3007 1.385990 402.7828 1.592007 403.2649 1.711113 403.7470 1.728119 404.2292 1.674438 404.7113 1.579929 405.1934 1.449722 405.6755 1.256905 406.1576 0.9804420 406.6397 0.6464040 407.1219 0.3638530 407.6040 0.1529010 408.0861 8.3424002E-02 408.5682 0.4129100 409.0503 0.8272930 409.5324 1.237179 410.0146 1.627846 410.4967 2.043159 410.9788 2.562599 411.4609 3.172874 411.9430 3.792900 412.4251 4.374775 412.9073 4.947884 413.3894 5.641613 413.8715 6.456047 414.3536 7.237049 414.8357 7.840702 415.3178 8.336914 415.8000 8.841553 416.2821 9.378731 416.7642 9.951431 417.2463 10.63086 417.7284 11.36197 418.2105 11.97569 418.6927 12.33886 419.1748 12.59067 419.6569 12.81038 420.1390 12.99828 420.6211 13.24717 421.1032 13.65534 421.5854 14.13176 422.0675 14.57763 422.5496 14.88632 423.0317 15.24956 423.5138 15.77208 423.9959 16.41961 424.4781 17.00753 424.9602 17.33987 425.4423 17.71893 425.9244 18.30108 426.4065 19.18746 426.8886 20.07697 427.3708 20.92858 427.8529 21.80667 428.3350 22.81840 428.8171 23.98833 429.2992 25.24969 429.7813 26.61545 430.2635 28.07459 430.7456 29.45734 431.2277 30.71877 431.7098 31.98251 432.1919 33.35707 432.6740 34.85079 433.1562 36.37064 433.6383 37.94106 434.1204 39.47993 434.6025 40.88483 435.0846 42.15200 435.5667 43.11226 436.0489 43.68624 436.5310 43.89067 437.0131 43.73626 437.4952 43.21320 437.9773 42.50468 438.4594 41.81031 438.9416 41.06183 439.4237 40.09760 439.9058 38.74904 440.3879 37.31457 440.8700 36.06031 441.3521 34.95001 441.8343 33.85466 442.3164 32.58524 442.7985 31.37857 443.2806 30.45408 443.7627 29.90989 444.2448 29.36777 444.7270 28.64638 445.2091 27.85452 445.6912 27.12449 446.1733 26.39513 446.6554 25.82220 447.1375 25.49293 447.6197 25.38807 448.1018 25.31274 448.5839 25.14616 449.0660 25.09740 449.5481 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