#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:16:17 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1046 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000497.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_1000497 loop_ _publ_author_name Kharisun 'Taylor, M. R.' 'Bevan, D. J. M.' 'Pring, A.' _publ_section_title ; The crystal structure of carminite: refinement and bond valence calculations Locality: Broken Hill, NSW, Australia ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 805 _journal_page_last 811 _journal_paper_doi 10.1180/minmag.1996.060.402.11 _journal_volume 60 _journal_year 1996 _chemical_compound_source R050528 _chemical_formula_sum 'As2 Fe2 H2 O10 Pb' _chemical_name_mineral Carminite _space_group_IT_number 66 _symmetry_space_group_name_Hall '-C 2 2c' _symmetry_space_group_name_H-M 'C c c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 16.591 _cell_length_b 7.580 _cell_length_c 12.285 _cell_volume 1544.959 _exptl_crystal_density_diffrn 5.423 _cod_original_formula_sum 'Pb Fe2 As2 O10 H2' _cod_database_code 9009500 _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 R050528.rod _rod_data_source.block 3500000 _rod_database.code 1000497 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 9009500 COD http://www.crystallography.net/cod/9009500.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 136.7272 0.0000000E+00 137.2093 0.5409850 137.6914 0.4134900 138.1735 0.4807280 138.6556 0.8706890 139.1377 1.552132 139.6199 2.170380 140.1020 1.649612 140.5841 1.004456 141.0662 0.2869340 141.5483 0.3204350 142.0304 0.6310650 142.5126 0.7500840 142.9947 0.4080120 143.4768 0.1128310 143.9589 0.5571060 144.4410 1.439102 144.9231 2.861794 145.4053 4.634781 145.8874 6.498482 146.3695 8.249634 146.8516 10.35220 147.3337 12.97255 147.8158 16.52435 148.2980 19.66348 148.7801 22.52988 149.2622 24.99963 149.7443 26.73335 150.2264 27.22173 150.7085 27.48372 151.1907 27.84010 151.6728 28.35044 152.1549 28.86281 152.6370 29.30307 153.1191 29.73641 153.6012 30.31482 154.0834 31.18720 154.5655 32.08829 155.0476 32.97871 155.5297 34.78854 156.0118 35.29564 156.4939 33.69014 156.9761 30.44556 157.4582 27.16030 157.9403 23.96410 158.4224 20.97019 158.9045 18.21953 159.3866 15.42297 159.8688 13.24318 160.3509 11.92652 160.8330 11.40740 161.3151 11.40479 161.7972 12.15621 162.2793 13.20458 162.7615 14.20331 163.2436 15.15768 163.7257 15.95026 164.2078 16.71075 164.6899 17.37447 165.1720 17.45976 165.6541 16.51852 166.1363 14.96609 166.6184 13.21599 167.1005 10.95045 167.5826 8.885826 168.0647 7.445023 168.5468 6.605682 169.0290 6.106911 169.5111 5.779373 169.9932 5.694000 170.4753 5.946625 170.9574 6.634308 171.4395 7.630707 171.9217 8.893600 172.4038 10.42050 172.8859 12.05904 173.3680 13.63526 173.8501 15.24226 174.3322 17.07201 174.8144 19.52184 175.2965 22.10770 175.7786 24.18978 176.2607 25.77457 176.7428 27.06854 177.2249 28.38633 177.7071 29.56614 178.1892 30.24062 178.6713 30.22511 179.1534 29.60178 179.6355 28.36110 180.1176 26.43575 180.5998 24.37747 181.0819 22.48347 181.5640 20.85744 182.0461 19.80328 182.5282 19.80630 183.0103 20.46136 183.4925 20.78773 183.9746 20.68335 184.4567 20.59209 184.9388 21.00714 185.4209 21.90575 185.9030 23.13314 186.3852 24.69016 186.8673 26.52498 187.3494 28.44178 187.8315 30.37045 188.3136 32.58658 188.7957 35.76591 189.2779 39.81305 189.7600 43.77032 190.2421 46.67015 190.7242 48.83892 191.2063 52.40697 191.6884 57.69254 192.1706 63.77577 192.6527 69.51125 193.1348 74.86897 193.6169 80.02718 194.0990 85.10046 194.5811 89.91587 195.0633 94.67789 195.5454 99.41135 196.0275 104.0462 196.5096 108.1679 196.9917 111.7326 197.4738 115.3991 197.9560 119.6766 198.4381 124.5526 198.9202 129.0104 199.4023 133.0166 199.8844 136.5373 200.3665 139.3879 200.8487 141.5616 201.3308 143.3363 201.8129 144.8152 202.2950 145.9949 202.7771 146.9404 203.2592 147.6104 203.7414 148.1058 204.2235 148.6239 204.7056 149.1461 205.1877 149.7354 205.6698 150.3768 206.1519 151.0312 206.6341 151.9839 207.1162 153.2790 207.5983 154.8276 208.0804 156.4314 208.5625 158.0553 209.0446 159.7910 209.5268 161.8022 210.0089 164.2609 210.4910 166.1259 210.9731 167.1643 211.4552 167.7456 211.9373 168.9438 212.4195 171.2828 212.9016 172.9269 213.3837 173.0198 213.8658 171.4237 214.3479 168.7090 214.8300 164.6951 215.3121 159.6671 215.7943 154.2131 216.2764 148.2072 216.7585 142.1292 217.2406 136.0981 217.7227 130.1397 218.2048 124.3136 218.6870 118.5403 219.1691 112.9474 219.6512 107.6896 220.1333 102.7404 220.6154 98.14014 221.0975 93.91790 221.5797 90.43306 222.0618 86.36458 222.5439 81.38213 223.0260 75.98864 223.5081 71.14519 223.9902 66.94463 224.4724 63.20618 224.9545 60.00516 225.4366 57.48093 225.9187 54.90799 226.4008 52.00844 226.8829 49.16499 227.3651 47.18738 227.8472 46.24786 228.3293 45.85306 228.8114 45.85907 229.2935 46.36070 229.7757 46.96618 230.2578 47.66315 230.7399 48.45961 231.2220 49.35127 231.7041 50.16495 232.1862 51.36509 232.6684 53.19906 233.1505 55.92051 233.6326 58.40816 234.1147 60.50706 234.5968 62.44750 235.0789 64.62025 235.5611 67.10291 236.0432 69.67889 236.5253 72.34142 237.0074 75.10373 237.4895 77.84549 237.9716 80.64931 238.4538 83.35461 238.9359 85.67897 239.4180 87.40170 239.9001 89.16767 240.3822 91.22527 240.8643 93.67449 241.3465 95.86647 241.8286 97.79705 242.3107 99.48051 242.7928 100.9513 243.2749 102.2907 243.7570 103.2832 244.2392 103.8275 244.7213 103.8639 245.2034 103.7416 245.6855 103.4439 246.1676 102.9793 246.6497 102.3308 247.1319 101.3254 247.6140 100.4636 248.0961 99.82735 248.5782 99.40070 249.0603 99.36832 249.5424 100.0223 250.0246 100.8003 250.5067 101.0201 250.9888 100.2612 251.4709 99.77415 251.9530 99.83358 252.4351 100.4574 252.9173 101.2360 253.3994 102.1862 253.8815 103.2792 254.3636 104.5215 254.8457 106.0244 255.3278 107.4124 255.8100 108.6954 256.2921 109.8668 256.7742 110.5174 257.2563 110.4980 257.7384 110.1643 258.2205 109.8761 258.7026 109.8807 259.1848 109.3043 259.6669 107.9641 260.1490 105.9058 260.6311 103.5761 261.1132 100.8568 261.5953 98.06911 262.0775 95.49686 262.5596 93.17474 263.0417 90.92015 263.5238 88.77887 264.0059 86.68989 264.4880 84.21945 264.9702 81.29784 265.4523 78.15285 265.9344 74.93330 266.4165 71.61045 266.8986 68.19390 267.3807 64.61500 267.8629 60.93739 268.3450 57.36198 268.8271 53.90662 269.3092 50.40062 269.7913 46.56341 270.2734 42.26535 270.7556 38.43298 271.2377 35.13657 271.7198 32.26580 272.2019 29.54746 272.6840 26.99294 273.1661 24.55467 273.6483 22.18018 274.1304 19.85530 274.6125 17.77658 275.0946 15.97387 275.5767 14.40213 276.0588 12.99411 276.5410 11.75802 277.0231 10.65070 277.5052 9.721603 277.9873 8.967758 278.4694 8.122795 278.9515 7.138695 279.4337 6.161087 279.9158 5.438232 280.3979 5.001114 280.8800 4.518326 281.3621 3.839806 281.8442 2.996971 282.3264 2.306267 282.8085 1.768120 283.2906 1.385780 283.7727 1.226784 284.2548 1.294746 284.7369 1.313110 285.2191 1.185436 285.7012 0.9503170 286.1833 0.7398410 286.6654 0.5522730 287.1475 0.4009860 287.6296 0.3454250 288.1118 0.3683510 288.5939 0.2934490 289.0760 4.0828999E-02 289.5581 0.3065760 290.0402 0.5636020 290.5223 0.7315030 291.0045 0.8302800 291.4866 0.8600120 291.9687 0.8310320 292.4508 0.7791020 292.9329 0.6849900 293.4150 0.6107140 293.8972 0.7122540 294.3793 0.9729000 294.8614 1.203671 295.3435 1.222389 295.8256 1.108730 296.3077 1.092777 296.7899 1.218712 297.2720 1.395325 297.7541 1.493004 298.2362 1.527367 298.7183 1.572708 299.2004 1.663399 299.6826 1.793892 300.1647 1.984695 300.6468 2.251213 301.1289 2.486397 301.6110 2.599510 302.0931 2.598026 302.5753 2.506149 303.0574 2.269279 303.5395 1.976242 304.0216 1.754379 304.5037 1.606544 304.9858 1.457722 305.4680 1.225655 305.9501 0.9510040 306.4322 0.7041740 306.9143 0.5114100 307.3964 0.3540420 307.8785 0.2503200 308.3607 0.1884730 308.8428 6.0738001E-02 309.3249 0.2412450 309.8070 0.6363030 310.2891 1.022419 310.7712 1.324993 311.2534 1.675385 311.7355 2.232689 312.2176 2.938683 312.6997 3.561066 313.1818 3.967800 313.6639 4.236572 314.1461 4.383114 314.6282 4.269375 315.1103 4.340023 315.5924 5.101112 316.0745 6.204300 316.5566 6.934052 317.0388 6.698250 317.5209 6.219601 318.0030 5.898991 318.4851 5.817944 318.9672 5.760700 319.4493 5.684830 319.9315 5.582989 320.4136 5.444069 320.8957 5.203911 321.3778 4.982674 321.8599 4.829086 322.3420 4.750790 322.8242 4.677204 323.3063 4.574795 323.7884 4.479473 324.2705 4.422485 324.7526 4.329086 325.2347 4.359158 325.7169 4.557800 326.1990 4.918640 326.6811 5.357059 327.1632 5.930824 327.6453 6.537285 328.1274 7.119518 328.6096 7.702724 329.0917 8.230556 329.5738 8.614487 330.0559 8.928398 330.5380 9.418140 331.0201 10.10137 331.5023 10.94223 331.9844 11.95346 332.4665 13.21730 332.9486 14.42590 333.4307 15.54043 333.9128 16.61390 334.3950 17.68412 334.8771 18.65498 335.3592 19.82732 335.8413 21.34704 336.3234 23.27480 336.8055 24.98182 337.2877 26.34030 337.7698 27.62877 338.2519 29.20197 338.7340 31.12441 339.2161 32.99541 339.6982 34.61844 340.1803 36.10416 340.6624 38.12436 341.1446 40.86292 341.6267 43.60899 342.1088 45.81579 342.5909 47.44137 343.0730 49.20806 343.5551 51.25097 344.0373 53.41935 344.5194 55.25601 345.0015 56.75901 345.4836 58.31251 345.9657 60.29331 346.4478 62.58347 346.9300 64.55226 347.4121 66.17712 347.8942 67.42177 348.3763 68.24738 348.8584 68.70063 349.3405 68.96697 349.8227 69.17371 350.3048 69.21653 350.7869 68.90170 351.2690 68.22752 351.7511 67.20490 352.2332 65.75279 352.7154 63.97852 353.1975 62.10579 353.6796 60.18272 354.1617 58.19563 354.6438 56.04448 355.1259 53.75115 355.6081 51.55290 356.0902 49.69629 356.5723 47.99949 357.0544 46.21477 357.5365 44.26016 358.0186 42.26154 358.5008 40.11633 358.9829 38.00558 359.4650 36.32265 359.9471 35.62643 360.4292 35.15621 360.9113 34.35769 361.3935 33.10728 361.8756 32.10911 362.3577 31.74772 362.8398 31.75587 363.3219 31.83497 363.8040 31.85205 364.2862 31.98207 364.7683 32.38631 365.2504 33.04269 365.7325 33.48802 366.2146 33.33916 366.6967 33.14739 367.1789 33.26299 367.6610 34.02637 368.1431 34.74006 368.6252 35.39507 369.1073 35.97302 369.5894 36.40462 370.0716 36.48608 370.5537 36.63361 371.0358 37.02312 371.5179 37.78062 372.0000 38.39094 372.4821 38.86759 372.9643 39.17586 373.4464 39.22791 373.9285 38.84282 374.4106 38.57109 374.8927 38.55579 375.3748 38.78763 375.8570 38.99489 376.3391 39.12053 376.8212 39.35033 377.3033 39.95908 377.7854 41.03879 378.2675 41.72567 378.7497 41.77278 379.2318 41.48769 379.7139 41.78210 380.1960 42.71564 380.6781 43.49377 381.1602 43.55915 381.6424 43.01925 382.1245 42.50471 382.6066 42.01888 383.0887 41.66478 383.5708 41.71001 384.0529 42.05786 384.5351 42.23396 385.0172 41.94508 385.4993 41.40926 385.9814 41.06750 386.4635 40.90502 386.9456 40.58987 387.4278 39.73928 387.9099 38.58457 388.3920 37.52287 388.8741 36.79747 389.3562 35.94612 389.8383 34.55289 390.3205 32.69305 390.8026 30.60966 391.2847 28.23719 391.7668 25.82192 392.2489 23.52488 392.7310 21.38747 393.2132 19.31592 393.6953 17.24306 394.1774 15.24088 394.6595 13.38299 395.1416 11.65642 395.6237 10.13375 396.1059 8.938118 396.5880 8.045059 397.0701 7.062790 397.5522 5.687393 398.0343 4.358604 398.5164 3.339050 398.9986 2.796761 399.4807 2.379982 399.9628 2.223457 400.4449 2.175102 400.9270 1.866028 401.4091 1.042519 401.8913 0.2899170 402.3734 0.1894450 402.8555 0.3454970 403.3376 0.5142750 403.8197 0.7159580 404.3018 0.9079590 404.7840 1.005180 405.2661 0.9267500 405.7482 1.057549 406.2303 1.553101 406.7124 2.296585 407.1945 2.800980 407.6767 3.045982 408.1588 3.159058 408.6409 3.182930 409.1230 3.127220 409.6051 3.136322 410.0872 3.246078 410.5694 3.348595 411.0515 3.315445 411.5336 3.144104 412.0157 2.819244 412.4978 2.180618 412.9799 1.425079 413.4621 1.015228 413.9442 0.9362790 414.4263 0.8248520 414.9084 0.3401340 415.3905 0.3688580 415.8727 1.088455 416.3548 1.813980 416.8369 2.454956 417.3190 2.818153 417.8011 3.021507 418.2832 3.390312 418.7654 4.189522 419.2475 5.132675 419.7296 6.018547 420.2117 6.827332 420.6938 7.625504 421.1759 8.337440 421.6581 9.088264 422.1402 10.02357 422.6223 11.38329 423.1044 12.70144 423.5865 13.93639 424.0686 15.05665 424.5508 15.89431 425.0329 16.16171 425.5150 16.35099 425.9971 16.66559 426.4792 17.07036 426.9613 17.69567 427.4435 18.76159 427.9256 19.92287 428.4077 20.58055 428.8898 20.48054 429.3719 20.46184 429.8540 20.74644 430.3362 21.31676 430.8183 22.00654 431.3004 22.86054 431.7825 23.69181 432.2646 24.34420 432.7467 24.81458 433.2289 25.27808 433.7110 25.85056 434.1931 26.24001 434.6752 25.70924 435.1573 24.34039 435.6394 23.04007 436.1216 22.38986 436.6036 22.12006 437.0858 21.64304 437.5679 20.94344 438.0500 20.17078 438.5321 19.35855 439.0142 18.58112 439.4963 17.97149 439.9785 17.62268 440.4606 17.38079 440.9427 17.15895 441.4248 16.95205 441.9069 16.74328 442.3890 16.26234 442.8712 15.96729 443.3533 16.21043 443.8354 17.11667 444.3175 18.13050 444.7996 19.13471 445.2817 20.11435 445.7639 21.06299 446.2460 21.69756 446.7281 22.61076 447.2102 24.09209 447.6923 26.03801 448.1744 27.64459 448.6566 28.53247 449.1387 29.48113 449.6208 30.87371 450.1029 32.94650 450.5850 34.73280 451.0671 35.99135 451.5493 37.18604 452.0314 39.15382 452.5135 42.18065 452.9956 44.63395 453.4777 45.89474 453.9598 46.26053 454.4420 47.00015 454.9241 48.11667 455.4062 49.51451 455.8883 51.18974 456.3704 53.09738 456.8525 55.01818 457.3347 56.89003 457.8168 58.78149 458.2989 60.78288 458.7810 62.85783 459.2631 64.82761 459.7452 66.62948 460.2274 68.28588 460.7095 69.79752 461.1916 71.19145 461.6737 72.50043 462.1558 73.82894 462.6379 75.06327 463.1201 76.10718 463.6022 76.93266 464.0843 77.55733 464.5664 78.21484 465.0485 78.63595 465.5306 78.38541 466.0128 76.52485 466.4949 74.82226 466.9770 74.09258 467.4591 74.39780 467.9412 73.83636 468.4233 71.88670 468.9055 69.48973 469.3876 67.12384 469.8697 64.67959 470.3518 62.55506 470.8339 60.74303 471.3160 59.24017 471.7982 58.12956 472.2803 57.54317 472.7624 56.82803 473.2445 55.68856 473.7266 54.20299 474.2087 52.98804 474.6909 52.06696 475.1730 51.23416 475.6551 50.31184 476.1372 49.33333 476.6193 48.44739 477.1014 47.69402 477.5836 47.00185 478.0657 46.32856 478.5478 45.65014 479.0299 44.91481 479.5120 43.99145 479.9941 43.06016 480.4763 42.37154 480.9584 41.89291 481.4405 41.30575 481.9226 40.20514 482.4047 39.05943 482.8868 38.29079 483.3690 38.24893 483.8511 38.04982 484.3332 37.25356 484.8153 36.18549 485.2974 35.35753 485.7795 35.02461 486.2617 34.76167 486.7438 34.57593 487.2259 34.45825 487.7080 33.95666 488.1901 32.68291 488.6722 31.52443 489.1544 31.07344 489.6365 31.56616 490.1186 31.84401 490.6007 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