#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:49:28 +0300 (Thu, 24 May 2018) $ #$Revision: 802 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100029.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_2100029 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 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 R110012.rod _rod_data_source.block 3500000 _rod_database.code 2100029 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 176.3699 0.0000000E+00 176.8520 0.9271850 177.3341 0.7343140 177.8163 0.1674650 178.2984 1.7761000E-02 178.7805 0.9101100 179.2626 2.195755 179.7447 3.891663 180.2268 5.373016 180.7090 5.759186 181.1911 5.345917 181.6732 5.048523 182.1553 5.411942 182.6374 6.157593 183.1195 6.644501 183.6017 6.803284 184.0838 6.994675 184.5659 7.861938 185.0480 9.233414 185.5301 10.24689 186.0123 10.13184 186.4944 9.301498 186.9765 9.157593 187.4586 9.842758 187.9407 10.80637 188.4228 11.27110 188.9050 11.27797 189.3871 11.25955 189.8692 11.47546 190.3513 11.86987 190.8334 12.08006 191.3155 12.00442 191.7977 11.97171 192.2798 12.66931 192.7619 14.09793 193.2440 15.39875 193.7261 16.07134 194.2082 16.16687 194.6904 16.17824 195.1725 16.04352 195.6546 16.02147 196.1367 16.77788 196.6188 18.36887 197.1009 19.89571 197.5831 20.82539 198.0652 21.15964 198.5473 21.54404 199.0294 22.04319 199.5115 22.55520 199.9937 22.73454 200.4758 22.48515 200.9579 22.51697 201.4400 23.54022 201.9221 25.67824 202.4042 26.88110 202.8864 26.72928 203.3685 25.90158 203.8506 26.02566 204.3327 27.29923 204.8148 28.61210 205.2969 29.40563 205.7791 29.65359 206.2612 29.53207 206.7433 28.97864 207.2254 28.14925 207.7075 27.30898 208.1896 26.36519 208.6718 25.59865 209.1539 25.35683 209.6360 25.76226 210.1181 25.51681 210.6002 24.47053 211.0823 22.99685 211.5645 22.23724 212.0466 22.50777 212.5287 22.90007 213.0108 23.38584 213.4929 23.85928 213.9750 23.45498 214.4572 22.14423 214.9393 20.24093 215.4214 19.08377 215.9035 19.03810 216.3856 19.20585 216.8678 18.98093 217.3499 18.31759 217.8320 18.08174 218.3141 18.33791 218.7962 18.79063 219.2783 18.39364 219.7605 16.78514 220.2426 15.13696 220.7247 13.97354 221.2068 13.53809 221.6889 13.19766 222.1710 12.93127 222.6532 12.73720 223.1353 12.69490 223.6174 13.00846 224.0995 13.12733 224.5816 12.72606 225.0637 11.55991 225.5459 10.47168 226.0280 9.454895 226.5101 8.533333 226.9922 7.881622 227.4743 7.581474 227.9564 7.407326 228.4386 7.282089 228.9207 7.353355 229.4028 7.117569 229.8849 6.327499 230.3670 5.280838 230.8492 4.869331 231.3313 5.499969 231.8134 6.154114 232.2955 6.377457 232.7776 6.024590 233.2597 5.561996 233.7419 4.927696 234.2240 4.341782 234.7061 3.925606 235.1882 3.761055 235.6703 3.647385 236.1524 3.547020 236.6346 3.525230 237.1167 3.303421 237.5988 2.758057 238.0809 2.051193 238.5630 1.558594 239.0451 1.389191 239.5273 1.283714 240.0094 1.152298 240.4915 1.023804 240.9736 0.7547070 241.4557 0.1802060 241.9378 0.4642720 242.4200 0.6522060 242.9021 0.1032260 243.3842 0.4523010 243.8663 0.7301330 244.3484 0.6229020 244.8306 0.5661160 245.3127 0.6231310 245.7948 0.6945880 246.2769 0.5813670 246.7590 0.1625100 247.2411 0.2138520 247.7233 0.3712880 248.2054 0.1591150 248.6875 0.3424680 249.1696 1.222340 249.6517 2.292427 250.1338 2.660469 250.6160 1.896248 251.0981 1.210926 251.5802 1.037697 252.0623 1.525703 252.5444 1.729343 253.0265 1.527306 253.5087 1.144547 253.9908 0.8935430 254.4729 0.8233410 254.9550 0.7842060 255.4371 0.7599110 255.9192 0.7644810 256.4014 0.6161230 256.8835 0.1722640 257.3656 0.2829210 257.8477 0.3458440 258.3298 0.2392160 258.8120 0.6493530 259.2941 0.6582760 259.7762 0.2440530 260.2583 0.2435610 260.7404 0.9539870 261.2225 1.553623 261.7047 1.627148 262.1868 0.9366800 262.6689 0.3287120 263.1510 8.4476002E-02 263.6331 0.2942010 264.1152 5.4458998E-02 264.5974 0.8576850 265.0795 1.875374 265.5616 2.423393 266.0437 2.383785 266.5258 2.276920 267.0079 2.164238 267.4901 2.053364 267.9722 2.029366 268.4543 2.080101 268.9364 2.239815 269.4185 2.573685 269.9006 3.138481 270.3828 3.619152 270.8649 3.922783 271.3470 4.109531 271.8291 4.490559 272.3112 5.124107 272.7933 5.801533 273.2755 6.401218 273.7576 6.937057 274.2397 7.281555 274.7218 7.342342 275.2039 7.243786 275.6860 7.460236 276.1682 8.126408 276.6503 8.605797 277.1324 8.329163 277.6145 7.213978 278.0966 6.514629 278.5787 6.364002 279.0609 6.639042 279.5430 7.165882 280.0251 7.993210 280.5072 8.770737 280.9893 9.333576 281.4715 9.679909 281.9536 9.813957 282.4357 9.674679 282.9178 9.442192 283.3999 9.478580 283.8820 9.798706 284.3642 10.02602 284.8463 9.886139 285.3284 9.426163 285.8105 9.242241 286.2926 9.385761 286.7747 9.640369 287.2569 9.682529 287.7390 9.518806 288.2211 9.408157 288.7032 9.597477 289.1853 9.954258 289.6674 9.710197 290.1496 8.762547 290.6317 7.862091 291.1138 8.105663 291.5959 9.304005 292.0780 10.12669 292.5602 10.00467 293.0423 9.270634 293.5244 8.649975 294.0065 8.140270 294.4886 7.903557 294.9707 8.272472 295.4529 9.075344 295.9350 9.679550 296.4171 9.842445 296.8992 9.805050 297.3813 10.06605 297.8634 10.58869 298.3456 10.96746 298.8277 10.77420 299.3098 10.20501 299.7919 9.683022 300.2740 9.367947 300.7561 9.138584 301.2383 8.647083 301.7204 7.967720 302.2025 7.539562 302.6846 7.949905 303.1667 8.699608 303.6488 9.009247 304.1310 8.682278 304.6131 8.123951 305.0952 7.591167 305.5773 7.132244 306.0594 6.870720 306.5415 6.838642 307.0237 6.957188 307.5058 7.319817 307.9879 8.056171 308.4700 8.593407 308.9521 8.134655 309.4343 7.133720 309.9164 6.399433 310.3985 6.554394 310.8806 6.992260 311.3627 7.304852 311.8448 7.468021 312.3270 7.465683 312.8091 7.182003 313.2912 6.764832 313.7733 6.388107 314.2554 5.932285 314.7375 5.725861 315.2197 6.098820 315.7018 6.954334 316.1839 7.595318 316.6660 7.610947 317.1481 7.370747 317.6302 7.170883 318.1124 6.943718 318.5945 6.914440 319.0766 7.301331 319.5587 7.974022 320.0408 8.499134 320.5229 8.761204 321.0051 8.818874 321.4872 8.679268 321.9693 8.203770 322.4514 7.884308 322.9335 7.845322 323.4156 8.006306 323.8978 8.221317 324.3799 8.457199 324.8620 8.749901 325.3441 9.194626 325.8262 9.974842 326.3083 10.33430 326.7905 9.765636 327.2726 8.892838 327.7547 8.489979 328.2368 8.863041 328.7189 9.410072 329.2010 10.08259 329.6832 10.89368 330.1653 11.62572 330.6474 12.41413 331.1295 13.02533 331.6116 13.24702 332.0938 12.70811 332.5759 12.36171 333.0580 12.31130 333.5401 12.54847 334.0222 13.03614 334.5043 13.97797 334.9865 14.89017 335.4686 15.50629 335.9507 15.81534 336.4328 15.81153 336.9149 15.26959 337.3970 14.52733 337.8792 14.59047 338.3613 15.75194 338.8434 16.89428 339.3255 17.46585 339.8076 17.37557 340.2898 17.53065 340.7719 18.01292 341.2540 18.57381 341.7361 18.78307 342.2182 18.58449 342.7003 18.63133 343.1825 19.23505 343.6646 20.29275 344.1467 21.13544 344.6288 21.75840 345.1109 22.26101 345.5930 22.84945 346.0752 23.48008 346.5573 23.77181 347.0394 23.62009 347.5215 23.06155 348.0036 21.84003 348.4857 19.98572 348.9679 18.63252 349.4500 19.15714 349.9321 20.88831 350.4142 21.80589 350.8963 21.45646 351.3784 20.56165 351.8606 20.03878 352.3427 19.78869 352.8248 19.40884 353.3069 18.35212 353.7890 17.14951 354.2711 16.65607 354.7533 17.02037 355.2354 17.37415 355.7175 16.72748 356.1996 15.58630 356.6817 14.82874 357.1638 15.42810 357.6460 16.11050 358.1281 15.74946 358.6102 14.41884 359.0923 13.15675 359.5744 12.71656 360.0565 12.56680 360.5387 12.18196 361.0208 11.16800 361.5029 10.20187 361.9850 9.500229 362.4671 9.067532 362.9492 8.936264 363.4314 9.738705 363.9135 10.39591 364.3956 10.17281 364.8777 8.388489 365.3598 7.126663 365.8419 7.146969 366.3241 7.879803 366.8062 8.471966 367.2883 8.813843 367.7704 8.992550 368.2526 9.032547 368.7347 8.935913 369.2168 8.687817 369.6989 8.008965 370.1810 7.348911 370.6631 7.078777 371.1453 7.444904 371.6274 7.842331 372.1095 8.265270 372.5916 8.686981 373.0737 8.910862 373.5558 8.890697 374.0380 8.749287 374.5201 8.513588 375.0022 8.107895 375.4843 7.874332 375.9664 7.871826 376.4485 8.004864 376.9307 8.086811 377.4128 8.103424 377.8949 8.124241 378.3770 8.254688 378.8591 8.473427 379.3412 8.220036 379.8234 7.368572 380.3055 6.494576 380.7876 6.364353 381.2697 6.931049 381.7518 7.365868 382.2339 7.402794 382.7161 7.207668 383.1982 7.165157 383.6803 7.271049 384.1624 7.397705 384.6445 7.453190 385.1266 7.456432 385.6088 7.460789 386.0909 7.483799 386.5730 7.479881 387.0551 7.439831 387.5372 7.337299 388.0193 7.093201 388.5015 6.369598 388.9836 5.642738 389.4657 5.550781 389.9478 6.147022 390.4299 6.699623 390.9120 6.764526 391.3942 6.479500 391.8763 6.009048 392.3584 5.242565 392.8405 4.465359 393.3226 3.813931 393.8047 3.273983 394.2869 2.779881 394.7690 2.386265 395.2511 1.976151 395.7332 1.449493 396.2154 0.6531980 396.6975 3.1452000E-02 397.1796 0.2943730 397.6617 0.3960460 398.1438 0.3981820 398.6259 0.1915210 399.1081 1.1021000E-02 399.5902 5.1254001E-02 400.0723 3.5744000E-02 400.5544 2.3998000E-02 401.0365 0.2285580 401.5186 0.4733470 402.0008 0.4957810 402.4829 0.1758230 402.9650 0.1452980 403.4471 0.4615630 403.9292 0.7523350 404.4113 0.9210050 404.8935 0.9489560 405.3756 0.9013180 405.8577 0.7880780 406.3398 0.5944940 406.8219 0.4615750 407.3040 0.4089780 407.7862 0.3798870 408.2683 0.2749290 408.7504 9.0144999E-02 409.2325 6.0550999E-02 409.7146 0.1086040 410.1967 0.1006360 410.6789 0.2031290 411.1610 0.4188650 411.6431 0.6883960 412.1252 0.8598860 412.6073 1.034725 413.0894 1.614616 413.5716 2.880260 414.0537 4.093430 414.5358 4.163128 415.0179 3.365448 415.5000 2.632175 415.9821 2.552002 416.4643 2.768139 416.9464 2.867886 417.4285 2.790451 417.9106 2.862385 418.3927 3.415081 418.8748 4.187546 419.3570 4.866665 419.8391 5.369003 420.3212 5.746162 420.8033 6.020306 421.2854 6.190052 421.7675 6.257999 422.2497 6.142902 422.7318 5.973614 423.2139 5.750053 423.6960 5.256721 424.1781 5.225567 424.6602 6.253323 425.1424 7.667984 425.6245 8.473457 426.1066 7.963219 426.5887 7.640522 427.0709 7.835793 427.5530 8.603271 428.0351 9.332855 428.5172 10.07355 428.9993 10.71986 429.4814 11.21675 429.9636 11.58657 430.4457 11.67912 430.9278 11.37056 431.4099 10.88791 431.8920 10.68567 432.3741 10.76222 432.8563 11.12918 433.3384 11.88619 433.8205 12.97743 434.3026 13.95924 434.7847 14.81470 435.2668 15.73203 435.7490 16.95626 436.2311 18.42030 436.7132 19.80205 437.1953 20.87632 437.6774 22.03466 438.1595 24.16112 438.6417 26.97705 439.1238 29.32801 439.6059 30.03798 440.0880 30.17519 440.5701 30.90244 441.0522 32.41535 441.5344 34.06191 442.0165 35.41085 442.4986 36.66364 442.9807 38.05979 443.4628 39.61750 443.9449 41.39268 444.4271 43.74873 444.9092 46.49124 445.3913 48.54895 445.8734 48.91241 446.3555 49.04741 446.8376 49.66700 447.3198 50.99442 447.8019 52.48922 448.2840 54.48949 448.7661 56.48734 449.2482 57.74135 449.7303 57.86705 450.2125 57.88223 450.6946 58.02188 451.1767 58.26456 451.6588 58.24651 452.1409 57.87596 452.6230 57.46105 453.1052 57.36472 453.5873 57.65639 454.0694 57.28374 454.5515 56.07924 455.0337 54.33899 455.5158 52.43362 455.9979 50.38063 456.4800 48.60930 456.9621 47.60719 457.4442 46.89223 457.9264 45.16279 458.4085 42.46751 458.8906 39.73435 459.3727 37.93135 459.8548 36.53839 460.3369 34.70676 460.8191 32.05577 461.3012 29.32004 461.7833 26.89751 462.2654 24.83755 462.7475 23.24108 463.2296 22.74302 463.7118 22.22434 464.1939 21.00134 464.6760 19.01170 465.1581 16.96874 465.6402 14.82850 466.1223 12.89140 466.6045 11.39948 467.0866 10.99698 467.5687 10.27057 468.0508 8.788666 468.5329 6.964165 469.0150 5.704929 469.4972 5.315910 469.9793 5.049953 470.4614 4.750431 470.9435 4.430054 471.4256 3.808109 471.9077 2.796246 472.3899 1.661804 472.8720 0.5883330 473.3541 0.4486270 473.8362 1.253986 474.3183 1.794338 474.8004 2.114773 475.2826 2.247284 475.7647 2.203259 476.2468 2.141277 476.7289 2.136032 477.2110 2.171299 477.6931 2.216446 478.1753 2.271080 478.6574 2.331264 479.1395 2.475285 479.6216 2.600357 480.1037 2.521217 480.5858 2.050941 481.0680 1.625999 481.5501 1.601170 482.0322 1.837078 482.5143 2.046421 482.9964 2.443115 483.4786 2.505402 483.9607 1.775188 484.4428 0.1609950 484.9249 1.097809 485.4070 1.297203 485.8892 1.339127 486.3713 1.872871 486.8534 3.349411 487.3355 4.657326 487.8176 5.756996 488.2997 6.674301 488.7819 7.456993 489.2640 8.005684 489.7461 8.655800 490.2282 9.542198 490.7103 10.65616 491.1924 11.68023 491.6746 12.59106 492.1567 13.53398 492.6388 14.66363 493.1209 15.96716 493.6030 17.13516 494.0851 18.08033 494.5673 19.05762 495.0494 20.53729 495.5315 22.39082 496.0136 24.09424 496.4957 25.40086 496.9778 26.44486 497.4600 27.42584 497.9421 28.33028 498.4242 29.06238 498.9063 29.30911 499.3884 29.51116 499.8705 30.16930 500.3527 31.74252 500.8348 32.85136 501.3169 32.51649 501.7990 31.53822 502.2811 31.04285 502.7632 31.63482 503.2454 32.29803 503.7275 33.01496 504.2096 33.72826 504.6917 33.78725 505.1738 32.84609 505.6559 31.72413 506.1381 30.82568 506.6202 30.16872 507.1023 29.73041 507.5844 29.64882 508.0665 29.54176 508.5486 28.72277 509.0308 27.16414 509.5129 26.00685 509.9950 25.65446 510.4771 25.76244 510.9592 25.58809 511.4413 25.15932 511.9235 24.75875 512.4056 24.62439 512.8877 24.60675 513.3698 24.50047 513.8519 24.29040 514.3340 23.97585 514.8162 23.35831 515.2983 22.70852 515.7804 22.35284 516.2625 22.46687 516.7446 22.79516 517.2267 23.30274 517.7089 23.95119 518.1910 24.63972 518.6731 25.38091 519.1552 26.13358 519.6373 26.92560 520.1194 27.78978 520.6016 28.37302 521.0837 28.17603 521.5658 28.24250 522.0479 29.48566 522.5300 32.35838 523.0121 34.70940 523.4943 36.35708 523.9764 37.47153 524.4585 38.18858 524.9406 38.48082 525.4227 39.00774 525.9048 40.10828 526.3870 41.55187 526.8691 42.96971 527.3513 44.33846 527.8334 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