#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:59:24 +0300 (Thu, 26 Apr 2018) $ #$Revision: 576 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100011.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_2100011 loop_ _publ_author_name 'Granger, M. M.' 'Protas, J.' _publ_section_title ; Determination et etude de la structure cristalline de la jouravskite Ca3MnIV(SO4)(CO3)(OH)*12(H2O) Locality: Tachgagalt mine, Morocco ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1943 _journal_page_last 1951 _journal_paper_doi 10.1107/S0567740869005000 _journal_volume 25 _journal_year 1969 _chemical_compound_source R110012 _chemical_formula_sum 'C H30 Ca3 Mn O25 S' _chemical_name_mineral Jouravskite _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 11.06 _cell_length_b 11.06 _cell_length_c 10.50 _cell_volume 1112.321 _exptl_crystal_density_diffrn 1.939 _cod_original_formula_sum 'Ca3 Mn S C O25 H30' _cod_database_code 9011100 _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 R110012.rod _rod_data_source.block 3500000 _rod_database.code 2100011 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 9011100 COD http://www.crystallography.net/cod/9011100.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 159.5481 0.0000000E+00 160.0302 0.5864560 160.5123 0.6422880 160.9945 6.2316999E-02 161.4766 8.6716004E-02 161.9587 0.7948460 162.4408 1.192719 162.9229 0.7508850 163.4050 9.5000997E-02 163.8871 0.1736600 164.3693 0.1630550 164.8514 0.8677830 165.3335 1.371033 165.8156 1.336609 166.2977 1.568985 166.7798 2.227402 167.2620 3.187531 167.7441 4.348770 168.2262 5.734741 168.7083 7.140228 169.1904 7.898148 169.6725 7.570648 170.1547 7.515442 170.6368 8.483398 171.1189 10.21548 171.6010 11.83090 172.0831 12.93904 172.5652 13.66780 173.0474 14.34898 173.5295 14.90747 174.0116 15.55409 174.4937 16.55093 174.9758 17.89790 175.4579 19.10750 175.9401 19.97795 176.4222 20.57816 176.9043 20.94493 177.3864 21.03143 177.8685 21.00572 178.3506 21.12288 178.8328 21.47702 179.3149 21.62376 179.7970 21.21579 180.2791 20.63080 180.7612 20.09193 181.2433 19.61594 181.7255 19.43488 182.2076 20.26744 182.6897 23.29491 183.1718 25.09302 183.6539 24.52396 184.1360 22.78146 184.6181 20.93536 185.1003 19.46115 185.5824 18.40805 186.0645 18.02151 186.5466 19.09457 187.0287 19.87624 187.5108 20.12599 187.9930 19.96642 188.4751 19.46906 188.9572 18.65437 189.4393 17.65263 189.9214 17.24748 190.4035 18.31244 190.8857 18.98466 191.3678 18.73526 191.8499 17.90950 192.3320 17.10747 192.8141 16.69164 193.2962 16.63235 193.7784 16.53452 194.2605 16.28853 194.7426 16.09950 195.2247 16.00992 195.7068 16.02336 196.1889 16.26672 196.6711 16.98030 197.1532 17.92789 197.6353 18.07332 198.1174 16.65219 198.5995 15.15930 199.0816 14.42822 199.5638 14.39108 200.0459 14.70744 200.5280 15.31473 201.0101 16.19873 201.4922 17.12424 201.9743 18.32616 202.4565 19.34755 202.9386 19.48550 203.4207 18.66110 203.9028 18.25108 204.3849 19.65303 204.8670 22.06329 205.3492 23.44710 205.8313 23.34740 206.3134 22.88266 206.7955 22.82057 207.2776 23.25836 207.7597 23.43234 208.2419 22.71974 208.7240 21.71867 209.2061 21.08620 209.6882 20.91348 210.1703 20.63799 210.6524 19.70879 211.1346 17.78645 211.6167 16.79895 212.0988 17.96046 212.5809 19.39326 213.0630 20.19248 213.5451 19.91021 214.0273 18.78535 214.5094 17.20334 214.9915 14.50462 215.4736 12.72906 215.9557 12.76147 216.4378 13.50244 216.9200 13.86245 217.4021 13.48032 217.8842 12.56371 218.3663 12.07232 218.8484 12.60976 219.3305 12.67922 219.8127 11.64841 220.2948 10.29792 220.7769 9.520737 221.2590 9.719719 221.7411 10.50791 222.2232 10.76798 222.7054 9.858025 223.1875 9.153526 223.6696 8.804749 224.1517 8.672577 224.6338 8.656822 225.1159 8.713837 225.5980 8.759125 226.0802 8.535019 226.5623 7.623840 227.0444 6.935799 227.5265 6.603882 228.0086 6.517159 228.4907 6.616814 228.9729 6.891068 229.4550 7.188896 229.9371 7.099281 230.4192 6.156349 230.9013 5.580193 231.3834 5.855324 231.8656 6.543335 232.3477 6.994202 232.8298 6.950516 233.3119 6.619698 233.7940 6.453896 234.2761 6.594467 234.7583 6.502327 235.2404 5.668602 235.7225 4.582191 236.2046 4.247475 236.6867 5.183632 237.1688 6.482277 237.6510 6.348595 238.1331 4.579704 238.6152 3.089478 239.0973 2.689232 239.5794 3.007462 240.0615 3.310303 240.5437 3.461205 241.0258 3.405701 241.5079 2.926994 241.9900 2.020088 242.4721 1.391495 242.9542 1.591461 243.4364 2.296967 243.9185 2.664169 244.4006 2.454979 244.8827 2.007484 245.3648 1.576775 245.8469 1.169792 246.3290 0.9450760 246.8112 1.180832 247.2933 1.682961 247.7754 1.840630 248.2575 1.521912 248.7396 0.9140010 249.2217 0.1429290 249.7039 1.434494 250.1860 2.158974 250.6681 1.348503 251.1502 0.4692460 251.6323 1.237312 252.1144 0.3344270 252.5966 0.7807850 253.0787 1.271790 253.5608 1.298615 254.0429 1.226013 254.5250 1.283997 255.0071 1.399742 255.4893 1.253021 255.9714 0.6262440 256.4535 8.7081999E-02 256.9356 0.1954120 257.4177 0.2266690 257.8998 3.5567999E-02 258.3820 0.7672200 258.8641 1.736115 259.3462 2.094528 259.8283 1.562500 260.3104 0.8303680 260.7925 0.1156160 261.2747 1.019005 261.7568 1.549911 262.2389 1.539604 262.7210 1.069153 263.2031 0.2218630 263.6852 1.816811 264.1674 2.739601 264.6495 1.256584 265.1316 1.122169 265.6137 2.802139 266.0958 3.087051 266.5779 2.434174 267.0601 1.823982 267.5422 0.9475860 268.0243 0.7524030 268.5064 1.778122 268.9885 3.207970 269.4706 4.357635 269.9528 4.981361 270.4349 5.241913 270.9170 5.400490 271.3991 5.286530 271.8812 5.424385 272.3633 6.066803 272.8455 6.791550 273.3276 7.282860 273.8097 7.463928 274.2918 7.461525 274.7739 7.403473 275.2560 7.011757 275.7382 7.203835 276.2202 8.640915 276.7024 10.04511 277.1845 10.41456 277.6666 9.729759 278.1487 8.864983 278.6308 8.945518 279.1129 10.39689 279.5951 11.34303 280.0772 11.51869 280.5593 11.51118 281.0414 11.63395 281.5235 11.88577 282.0056 12.06792 282.4878 11.96628 282.9699 11.51493 283.4520 11.25224 283.9341 11.48069 284.4162 11.57339 284.8983 11.05334 285.3805 10.15180 285.8626 9.530968 286.3447 9.758148 286.8268 10.81232 287.3089 11.34522 287.7910 10.85333 288.2732 10.41975 288.7553 10.52758 289.2374 10.91515 289.7195 10.95210 290.2016 10.19337 290.6837 8.904034 291.1659 8.598240 291.6480 10.75732 292.1301 12.16695 292.6122 11.76985 293.0943 10.43741 293.5764 9.383614 294.0586 9.163746 294.5407 9.540836 295.0228 9.850266 295.5049 10.05376 295.9870 10.20926 296.4691 10.18674 296.9513 10.17752 297.4334 10.53922 297.9155 11.35859 298.3976 12.15326 298.8797 12.07951 299.3618 10.40952 299.8440 9.173100 300.3261 8.617855 300.8082 8.348637 301.2903 8.002174 301.7724 7.523460 302.2545 7.171349 302.7367 7.306187 303.2188 8.166859 303.7009 8.550362 304.1830 8.080078 304.6651 7.497898 305.1472 7.241505 305.6294 7.321911 306.1115 7.539970 306.5936 7.749435 307.0757 7.925865 307.5578 7.879101 308.0399 7.613773 308.5221 7.317921 309.0042 7.044792 309.4863 6.733467 309.9684 6.422966 310.4505 6.121307 310.9326 5.680691 311.4148 5.467434 311.8969 4.857529 312.3790 4.331894 312.8611 3.896019 313.3432 3.621262 313.8253 3.663067 314.3075 4.088539 314.7896 4.739941 315.2717 5.253887 315.7538 5.783150 316.2359 5.878185 316.7180 5.048172 317.2001 3.984135 317.6823 3.485722 318.1644 3.774570 318.6465 4.514393 319.1286 5.164093 319.6107 5.658920 320.0928 6.128250 320.5750 6.806801 321.0571 7.281189 321.5392 7.006500 322.0213 6.070091 322.5034 5.093933 322.9855 4.532013 323.4677 4.302116 323.9498 4.442963 324.4319 5.311981 324.9140 6.143082 325.3961 6.512390 325.8782 6.505142 326.3604 6.447983 326.8425 6.538773 327.3246 6.773102 327.8067 7.151855 328.2888 7.769096 328.7709 8.394447 329.2531 8.962212 329.7352 9.502075 330.2173 10.07017 330.6994 10.69308 331.1815 11.34023 331.6636 11.93794 332.1458 12.54248 332.6279 13.01786 333.1100 12.98328 333.5921 13.00046 334.0742 13.79956 334.5563 15.52597 335.0385 17.52525 335.5206 18.83983 336.0027 19.19878 336.4848 19.59929 336.9669 19.85694 337.4490 20.24456 337.9312 21.05229 338.4133 22.23544 338.8954 23.41618 339.3775 24.17774 339.8596 24.42136 340.3417 25.23624 340.8239 27.48505 341.3060 29.36464 341.7881 30.05007 342.2702 29.88372 342.7523 29.57883 343.2344 29.55663 343.7166 29.79564 344.1987 30.19248 344.6808 30.93869 345.1629 31.64120 345.6450 32.41945 346.1271 33.06358 346.6093 33.45834 347.0914 33.53918 347.5735 33.10748 348.0556 31.65397 348.5377 27.93041 349.0198 25.47158 349.5020 25.04789 349.9841 25.14085 350.4662 24.80805 350.9483 23.90618 351.4304 22.79107 351.9125 21.85967 352.3947 21.17113 352.8768 20.29792 353.3589 19.12109 353.8410 17.88149 354.3231 16.63542 354.8052 15.39283 355.2874 14.09003 355.7695 12.63058 356.2516 11.14154 356.7337 10.36356 357.2158 11.09479 357.6979 11.45335 358.1800 10.87601 358.6621 9.877716 359.1443 9.044678 359.6264 8.597641 360.1085 8.300293 360.5906 7.719620 361.0727 6.769646 361.5548 5.759972 362.0370 4.279579 362.5191 3.077606 363.0012 2.810265 363.4833 3.430481 363.9654 4.223763 364.4475 4.477547 364.9297 4.160728 365.4118 3.804588 365.8939 3.095749 366.3760 2.717079 366.8581 3.116638 367.3402 4.028320 367.8224 4.931923 368.3045 5.578354 368.7866 5.958275 369.2687 5.974663 369.7508 5.404266 370.2329 4.961029 370.7151 4.883354 371.1972 5.040939 371.6793 5.414185 372.1614 6.036980 372.6435 6.566727 373.1256 6.482399 373.6078 5.734055 374.0899 5.111603 374.5720 4.918091 375.0541 4.769035 375.5362 4.258797 376.0183 3.442688 376.5005 2.872704 376.9826 3.104187 377.4647 3.897476 377.9468 4.398788 378.4289 4.573494 378.9110 4.411079 379.3932 3.639679 379.8753 2.552315 380.3574 1.703461 380.8395 1.218491 381.3216 1.093552 381.8037 1.472542 382.2859 2.371658 382.7680 3.184303 383.2501 3.738426 383.7322 3.959610 384.2143 3.756203 384.6964 3.015182 385.1786 2.248161 385.6607 1.764992 386.1428 1.484184 386.6249 1.154068 387.1070 0.6734770 387.5891 0.2599640 388.0713 0.2021100 388.5534 0.4654390 389.0355 0.8315960 389.5176 1.466576 389.9997 2.054558 390.4818 2.284065 390.9640 2.142883 391.4461 1.753471 391.9282 1.137077 392.4103 0.3398670 392.8924 0.3664250 393.3745 1.102409 393.8567 1.629906 394.3388 1.752151 394.8209 1.611031 395.3030 1.495682 395.7851 1.521889 396.2672 1.560043 396.7494 1.369270 397.2315 0.8445360 397.7136 0.3313140 398.1957 7.5866997E-02 398.6778 0.5246580 399.1599 1.291000 399.6420 2.312820 400.1241 3.056511 400.6063 2.921692 401.0884 1.850388 401.5705 1.948158 402.0526 4.404037 402.5347 6.540634 403.0168 7.242386 403.4990 7.146156 403.9811 7.361565 404.4632 8.423592 404.9453 9.960899 405.4274 11.04539 405.9095 11.17131 406.3917 11.69226 406.8738 12.86212 407.3559 14.23796 407.8380 15.60024 408.3201 16.86812 408.8022 17.97287 409.2844 18.80345 409.7665 19.32507 410.2486 20.07230 410.7307 21.15953 411.2128 22.36645 411.6949 23.64303 412.1771 24.99017 412.6592 26.55090 413.1413 28.50365 413.6234 30.33851 414.1055 30.76892 414.5876 29.24059 415.0698 28.00067 415.5519 27.86514 416.0340 28.01514 416.5161 27.89105 416.9982 27.44061 417.4803 27.02520 417.9625 27.06715 418.4446 27.46472 418.9267 27.49324 419.4088 26.96082 419.8909 26.33376 420.3730 26.01176 420.8552 25.83568 421.3373 25.42191 421.8194 24.36416 422.3015 23.18762 422.7836 22.70768 423.2657 22.97150 423.7479 23.16753 424.2300 22.73791 424.7121 22.22059 425.1942 22.48416 425.6763 23.61840 426.1584 24.77634 426.6406 25.78640 427.1227 26.70131 427.6048 27.39567 428.0869 27.81680 428.5690 28.29194 429.0511 29.15088 429.5333 30.36160 430.0154 31.31175 430.4975 31.74294 430.9796 32.25877 431.4617 33.13463 431.9438 34.25399 432.4260 35.50320 432.9081 36.83241 433.3902 38.28035 433.8723 39.96522 434.3544 41.92102 434.8365 44.01052 435.3187 46.29182 435.8008 48.66965 436.2829 51.11184 436.7650 53.57455 437.2471 55.91299 437.7292 57.94727 438.2114 59.66940 438.6935 61.72014 439.1756 64.51847 439.6577 67.19279 440.1398 69.22733 440.6219 71.11732 441.1040 73.54705 441.5862 76.79329 442.0683 80.53987 442.5504 84.28879 443.0325 88.24434 443.5146 91.60512 443.9967 94.11113 444.4789 96.15441 444.9610 97.66810 445.4431 98.81367 445.9252 100.0761 446.4073 101.8770 446.8894 104.0456 447.3716 106.0615 447.8537 108.2199 448.3358 109.4623 448.8179 108.6857 449.3000 107.0259 449.7821 105.6595 450.2643 104.8776 450.7464 104.1184 451.2285 102.9316 451.7106 101.3556 452.1927 99.61967 452.6748 97.88451 453.1570 95.81171 453.6391 92.74797 454.1212 88.92625 454.6033 85.41523 455.0854 82.85929 455.5675 80.47237 456.0497 77.42423 456.5318 73.80442 457.0139 70.28299 457.4960 67.20029 457.9781 64.43245 458.4602 61.66005 458.9424 58.96695 459.4245 56.10574 459.9066 52.86317 460.3887 49.53662 460.8708 46.37940 461.3529 43.45051 461.8351 40.78224 462.3172 38.43494 462.7993 36.44016 463.2814 34.17966 463.7635 31.27560 464.2456 28.55812 464.7278 26.14369 465.2099 24.05039 465.6920 22.35592 466.1741 21.07039 466.6562 19.98717 467.1383 18.75969 467.6205 17.32355 468.1026 15.91196 468.5847 14.51149 469.0668 13.15530 469.5489 11.91046 470.0310 10.72955 470.5132 9.480568 470.9953 8.001938 471.4774 6.476425 471.9595 5.441742 472.4416 5.045746 472.9237 4.594398 473.4059 3.750168 473.8880 2.799057 474.3701 1.976753 474.8522 1.312477 475.3343 0.7605970 475.8164 0.3648220 476.2986 5.6708999E-02 476.7807 0.3319930 477.2628 0.8199230 477.7449 1.395378 478.2270 2.191818 478.7091 3.075127 479.1913 3.512451 479.6734 2.945747 480.1555 2.519188 480.6376 3.048279 481.1197 4.121368 481.6018 4.934654 482.0839 5.238571 482.5660 5.065300 483.0482 4.339264 483.5303 2.704407 484.0124 1.908012 484.4945 2.545357 484.9766 3.406738 485.4587 4.072784 485.9409 4.428528 486.4230 4.305099 486.9051 3.577599 487.3872 2.497749 487.8693 1.844635 488.3514 2.073212 488.8336 1.848396 489.3157 0.4439540 489.7978 0.8788680 490.2799 1.110649 490.7620 0.3559720 491.2441 0.4886550 491.7263 0.7701640 492.2084 0.5433960 492.6905 4.4250000E-02 493.1726 0.7852480 493.6547 1.746292 494.1368 3.050369 494.6190 4.295151 495.1011 4.996315 495.5832 5.022430 496.0653 4.882187 496.5474 4.947174 497.0295 5.146919 497.5117 5.266708 497.9938 5.269203 498.4759 5.216118 498.9580 5.161629 499.4401 5.093735 499.9222 4.960243 500.4044 4.219940 500.8865 3.964867 501.3686 5.226349 501.8507 7.320930 502.3328 8.900848 502.8149 9.504768 503.2971 9.425423 503.7792 8.994431 504.2613 7.980080 504.7434 7.478691 505.2255 7.787773 505.7076 8.256409 506.1898 8.786850 506.6719 9.215660 507.1540 9.198135 507.6361 8.529129 508.1182 7.583961 508.6003 7.255852 509.0825 7.752747 509.5646 8.312355 510.0467 8.667320 510.5288 9.231232 511.0109 10.37110 511.4930 11.96229 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72.75671 538.9737 74.80906 539.4558 76.69064 539.9379 78.45374 540.4200 80.14054 540.9022 81.86337 541.3843 83.80241 541.8664 85.96832 542.3485 87.88375 542.8306 89.32529 543.3127 90.72127 543.7948 92.46722 544.2769 94.21939 544.7590 95.42943 545.2411 95.89174 545.7233 95.89182 546.2054 95.72358 546.6875 95.40640 547.1696 94.96468 547.6517 94.44444 548.1339 93.53999 548.6160 91.95909 549.0981 89.78634 549.5802 87.18840 550.0623 83.93860 550.5444 80.61029 551.0266 77.53057 551.5087 74.62080 551.9908 71.67774 552.4729 68.63657 552.9550 65.64811 553.4371 63.00259 553.9193 60.89270 554.4014 57.82552 554.8835 52.40623 555.3656 47.71429 555.8477 45.37489 556.3298 44.27952 556.8120 42.79024 557.2941 40.29660 557.7762 37.37996 558.2583 34.67532 558.7404 32.12596 559.2225 30.41028 559.7047 30.04614 560.1868 29.91525 560.6689 29.49051 561.1510 28.91698 561.6331 28.42345 562.1152 28.06001 562.5974 27.84898 563.0795 27.57399 563.5616 27.43418 564.0437 28.35583 564.5258 30.71889 565.0079 33.27226 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