#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:41:30 +0300 (Thu, 07 Jun 2018) $ #$Revision: 925 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000398.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_1000398 loop_ _publ_author_name 'Wildner, M.' 'Giester, G.' 'Lengauer, C. L.' 'McCammon, C. A.' _publ_section_title ; Structure and crystal chemistry of vivianite-type compounds: Crystal structures of erythrite and annabergite with a Mossbauer study of erythrite ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 187 _journal_page_last 192 _journal_volume 8 _journal_year 1996 _chemical_compound_source R050462 _chemical_formula_sum 'As2 Co2.01 Fe0.74 H16 Ni0.25 O16' _chemical_name_mineral Erythrite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 104.98 _cell_angle_gamma 90 _cell_length_a 10.251 _cell_length_b 13.447 _cell_length_c 4.764 _cell_volume 634.377 _exptl_crystal_density_diffrn 3.122 _cod_original_cell_volume 634.378 _cod_original_formula_sum 'Co2.01 Fe.74 Ni.25 As2 O16 H16' _cod_database_code 9005271 _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 R050462.rod _rod_data_source.block 3500000 _rod_database.code 1000398 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 9005271 COD http://www.crystallography.net/cod/9005271.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 145.0049 0.0000000E+00 145.4870 1.494690 145.9691 0.2854000 146.4512 0.9886470 146.9333 2.386719 147.4155 3.309753 147.8976 3.882874 148.3797 5.515198 148.8618 8.630493 149.3439 12.39081 149.8260 16.27771 150.3082 19.94214 150.7903 24.17188 151.2724 28.62793 151.7545 33.21210 152.2366 39.75665 152.7188 49.33344 153.2009 60.34241 153.6830 71.41779 154.1651 82.18042 154.6472 93.58997 155.1293 105.4583 155.6115 117.6125 156.0936 130.2171 156.5757 144.7203 157.0578 159.2864 157.5399 171.6977 158.0220 183.2173 158.5042 191.1467 158.9863 194.4706 159.4684 193.1271 159.9505 187.7781 160.4326 176.0240 160.9147 160.8685 161.3969 146.7661 161.8790 134.8608 162.3611 125.3848 162.8432 117.8743 163.3253 113.4255 163.8074 110.9011 164.2896 108.7742 164.7717 106.5815 165.2538 102.8635 165.7359 97.55719 166.2180 92.27148 166.7001 87.72443 167.1823 84.59705 167.6644 81.02350 168.1465 75.48480 168.6286 68.49359 169.1107 61.50031 169.5928 54.97412 170.0750 48.99902 170.5571 43.58582 171.0392 38.85571 171.5213 34.60413 172.0034 30.80200 172.4855 27.39038 172.9677 24.16852 173.4498 20.48328 173.9319 17.00751 174.4140 14.81604 174.8961 14.88287 175.3782 15.54919 175.8604 15.15643 176.3425 13.74951 176.8246 11.71344 177.3067 8.874146 177.7888 5.615601 178.2709 2.747620 178.7531 0.4611820 179.2352 1.313049 179.7173 2.407898 180.1994 2.858887 180.6815 3.491333 181.1636 5.537964 181.6458 8.445801 182.1279 10.51025 182.6100 10.97839 183.0921 10.35815 183.5742 9.783264 184.0563 9.307312 184.5385 8.259766 185.0206 5.824219 185.5027 2.169128 185.9848 1.776428 186.4669 5.959106 186.9490 10.16840 187.4312 13.88049 187.9133 16.96832 188.3954 19.87872 188.8775 23.53748 189.3596 27.73950 189.8417 30.65125 190.3239 31.14081 190.8060 29.63806 191.2881 28.00085 191.7702 26.10925 192.2523 24.60297 192.7344 24.43848 193.2166 25.62146 193.6987 27.15515 194.1808 28.40906 194.6629 29.50909 195.1450 32.03625 195.6271 36.17468 196.1093 41.26416 196.5914 46.13373 197.0735 50.67444 197.5556 56.28400 198.0377 63.70996 198.5198 73.02435 199.0020 82.67389 199.4841 92.65057 199.9662 102.9891 200.4483 113.6968 200.9304 124.6110 201.4125 136.8323 201.8947 151.1754 202.3768 167.8093 202.8589 184.4272 203.3410 201.3327 203.8231 218.0633 204.3052 233.7153 204.7874 248.5167 205.2695 261.6317 205.7516 272.8303 206.2337 282.1971 206.7158 289.0966 207.1979 293.4136 207.6801 295.3932 208.1622 295.2173 208.6443 292.4722 209.1264 288.8899 209.6085 285.0470 210.0906 280.7724 210.5728 276.8873 211.0549 273.0612 211.5370 269.9044 212.0191 269.0008 212.5012 270.7784 212.9833 273.7386 213.4655 277.2787 213.9476 281.5398 214.4297 286.0394 214.9118 291.0665 215.3939 296.1755 215.8760 300.4625 216.3581 303.9515 216.8403 306.4814 217.3224 308.0112 217.8045 308.7175 218.2866 307.8109 218.7687 304.9246 219.2508 300.5130 219.7330 295.7438 220.2151 290.2784 220.6972 285.0261 221.1793 280.6196 221.6614 277.5981 222.1435 273.7621 222.6257 268.8380 223.1078 263.1404 223.5899 257.4118 224.0720 251.7512 224.5541 245.8938 225.0362 239.7631 225.5184 233.9261 226.0005 226.4826 226.4826 216.7518 226.9647 205.5881 227.4468 194.9966 227.9289 185.1065 228.4111 175.7485 228.8932 167.0043 229.3753 159.5374 229.8574 151.0828 230.3395 140.8546 230.8216 129.8783 231.3038 120.8752 231.7859 114.6625 232.2680 109.3023 232.7501 103.8420 233.2322 97.62549 233.7143 92.77692 234.1965 89.38599 234.6786 87.31586 235.1607 86.18018 235.6428 86.10724 236.1249 86.75293 236.6070 87.98138 237.0892 89.86932 237.5713 91.91724 238.0534 93.64099 238.5355 95.66669 239.0176 99.66418 239.4997 106.6196 239.9819 114.1517 240.4640 120.9866 240.9461 125.7348 241.4282 133.6347 241.9103 146.6689 242.3924 162.2538 242.8746 174.1027 243.3567 180.7582 243.8388 185.9106 244.3209 190.8059 244.8030 195.0654 245.2851 200.0001 245.7673 205.8196 246.2494 212.2444 246.7315 219.2054 247.2136 229.3502 247.6957 235.8475 248.1778 235.6923 248.6600 227.1128 249.1421 217.0999 249.6242 205.1301 250.1063 191.9411 250.5884 178.8599 251.0705 165.6304 251.5527 152.8749 252.0348 141.0028 252.5169 130.1118 252.9990 119.2521 253.4811 107.8098 253.9632 96.66626 254.4454 87.52222 254.9275 80.55731 255.4096 75.11371 255.8917 71.11475 256.3738 68.79681 256.8560 66.89917 257.3381 65.09473 257.8202 63.96924 258.3023 64.61639 258.7844 67.85553 259.2665 71.06952 259.7487 73.41107 260.2308 74.70898 260.7129 76.31836 261.1950 78.53754 261.6771 80.73468 262.1592 82.11938 262.6414 82.74689 263.1235 82.32208 263.6056 80.24597 264.0877 76.26703 264.5698 74.44061 265.0519 75.67792 265.5341 77.82196 266.0162 78.18658 266.4983 76.07996 266.9804 74.35962 267.4625 73.99799 267.9446 74.96350 268.4268 74.78186 268.9089 73.24371 269.3910 70.94012 269.8731 68.19543 270.3552 64.73151 270.8373 62.02332 271.3195 60.45563 271.8016 59.95520 272.2837 59.72864 272.7658 59.79846 273.2479 60.07788 273.7300 60.40265 274.2122 60.81702 274.6943 61.97144 275.1764 64.03882 275.6585 66.87842 276.1406 69.98090 276.6227 73.26190 277.1049 76.67480 277.5870 80.17603 278.0691 83.76135 278.5512 87.81830 279.0333 92.32904 279.5154 97.19403 279.9976 102.1429 280.4797 107.3315 280.9618 112.3974 281.4439 117.3234 281.9260 122.0801 282.4081 125.9510 282.8903 128.5314 283.3724 130.4962 283.8545 133.8785 284.3366 138.8326 284.8187 143.1044 285.3008 145.1179 285.7830 145.0203 286.2651 144.1987 286.7472 142.8487 287.2293 140.8820 287.7114 138.1046 288.1935 134.4713 288.6757 130.2044 289.1578 125.2227 289.6399 119.6651 290.1220 114.5529 290.6041 110.0665 291.0862 105.5313 291.5684 99.74152 292.0505 92.80988 292.5326 86.09534 293.0147 80.31854 293.4968 75.25500 293.9789 69.96185 294.4611 64.40729 294.9432 59.00275 295.4253 54.37292 295.9074 50.36292 296.3895 46.40509 296.8716 42.20654 297.3538 37.88043 297.8359 33.33044 298.3180 28.47394 298.8001 24.36768 299.2822 22.75311 299.7643 22.69061 300.2465 21.70642 300.7286 18.02081 301.2107 13.55414 301.6928 11.13977 302.1749 10.68091 302.6570 10.35083 303.1392 8.174622 303.6213 5.230408 304.1034 3.475037 304.5855 3.934265 305.0676 5.228149 305.5497 6.003967 306.0319 6.362000 306.5140 6.860596 306.9961 8.238647 307.4782 9.810974 307.9603 10.67371 308.4424 10.22778 308.9246 9.732178 309.4067 10.33087 309.8888 11.68982 310.3709 12.88416 310.8530 12.97290 311.3351 12.90582 311.8173 13.53418 312.2994 15.14246 312.7815 17.00677 313.2636 18.96350 313.7457 20.84882 314.2278 22.37469 314.7100 22.26990 315.1921 22.60071 315.6742 25.15576 316.1563 30.59259 316.6384 35.18158 317.1205 36.07159 317.6027 35.47656 318.0848 36.19312 318.5669 40.15350 319.0490 44.64197 319.5311 48.83386 320.0132 52.68597 320.4954 55.87225 320.9775 57.69794 321.4596 59.07678 321.9417 60.75415 322.4238 64.24518 322.9059 66.62872 323.3881 67.19861 323.8702 65.99658 324.3523 63.78406 324.8344 60.09186 325.3165 55.80908 325.7986 51.43347 326.2808 47.32941 326.7629 42.76660 327.2450 37.34503 327.7271 31.34399 328.2092 25.83911 328.6913 20.80042 329.1735 16.30377 329.6556 12.33673 330.1377 9.158325 330.6198 5.995300 331.1019 2.629089 331.5840 0.6597290 332.0662 3.447632 332.5483 6.013611 333.0304 7.689026 333.5125 7.928528 333.9946 6.251160 334.4767 5.876465 334.9589 7.650208 335.4410 9.910522 335.9231 10.33124 336.4052 7.985229 336.8873 6.236755 337.3694 6.047913 337.8516 7.313538 338.3336 8.321960 338.8158 9.010010 339.2979 9.547363 339.7800 10.18121 340.2621 10.97974 340.7442 11.30023 341.2263 11.02142 341.7085 10.17957 342.1906 8.642456 342.6727 6.218750 343.1548 4.186401 343.6369 3.823425 344.1190 4.991577 344.6012 5.202087 345.0833 4.016968 345.5654 2.128723 346.0475 0.6678470 346.5296 0.3713990 347.0117 1.256714 347.4939 1.821594 347.9760 2.301880 348.4581 3.674988 348.9402 6.119629 349.4223 8.671143 349.9044 10.35358 350.3866 11.28967 350.8687 11.92633 351.3508 12.43842 351.8329 12.77631 352.3150 12.95154 352.7971 12.95679 353.2793 12.54138 353.7614 11.11395 354.2435 9.210022 354.7256 7.676147 355.2077 6.739380 355.6898 6.278259 356.1720 6.354126 356.6541 6.874573 357.1362 7.436035 357.6183 7.922058 358.1004 8.287964 358.5826 8.418152 359.0647 8.110718 359.5468 8.028748 360.0289 8.849731 360.5110 10.12769 360.9931 11.01740 361.4753 10.33887 361.9574 9.854004 362.4395 10.66150 362.9216 13.09357 363.4037 15.29871 363.8858 16.84583 364.3680 17.85236 364.8501 18.44598 365.3322 17.90015 365.8143 17.72205 366.2964 18.61340 366.7785 20.55127 367.2607 21.80487 367.7428 21.07574 368.2249 20.39557 368.7070 21.02563 369.1891 24.74750 369.6712 27.39777 370.1534 28.36993 370.6355 28.17468 371.1176 28.36896 371.5997 28.76447 372.0818 29.76575 372.5639 31.72333 373.0461 35.20953 373.5282 37.71167 374.0103 38.98151 374.4924 39.52820 374.9745 40.00336 375.4566 40.27594 375.9388 40.90765 376.4209 42.11707 376.9030 43.89978 377.3851 45.75098 377.8672 47.73395 378.3493 49.73566 378.8315 51.86084 379.3136 54.16217 379.7957 55.35870 380.2778 54.61499 380.7599 53.26434 381.2420 54.76953 381.7242 59.09717 382.2063 64.27167 382.6884 69.86218 383.1705 75.34192 383.6526 78.12109 384.1347 77.36371 384.6169 76.19635 385.0990 78.86401 385.5811 84.47504 386.0632 90.05957 386.5453 94.30872 387.0274 97.70862 387.5096 100.5383 387.9917 102.8099 388.4738 105.3893 388.9559 109.6021 389.4380 114.1537 389.9201 117.4107 390.4023 117.9214 390.8844 118.1519 391.3665 120.1821 391.8486 123.6265 392.3307 126.4269 392.8128 126.9924 393.2950 126.7479 393.7771 126.7679 394.2592 127.4022 394.7413 128.3221 395.2234 129.7798 395.7055 131.1617 396.1877 131.6819 396.6698 130.1653 397.1519 128.7560 397.6340 128.2706 398.1161 128.8840 398.5982 129.0433 399.0804 128.6785 399.5625 127.9228 400.0446 126.8784 400.5267 125.3353 401.0088 123.9769 401.4909 122.8706 401.9731 121.8283 402.4552 120.5312 402.9373 119.1277 403.4194 117.5182 403.9015 115.4705 404.3836 112.6731 404.8658 110.5211 405.3479 109.1417 405.8300 108.1644 406.3121 107.2541 406.7942 106.5067 407.2763 104.9531 407.7585 102.1060 408.2406 98.13953 408.7227 93.92767 409.2048 89.39429 409.6869 85.27997 410.1690 82.58148 410.6512 81.01489 411.1333 79.01929 411.6154 76.10468 412.0975 73.01044 412.5796 70.92053 413.0617 69.68060 413.5439 68.46350 414.0260 66.86658 414.5081 64.97461 414.9902 62.56506 415.4723 59.49127 415.9544 57.28052 416.4366 58.22620 416.9187 60.63586 417.4008 61.96527 417.8829 60.02002 418.3650 57.79352 418.8471 56.60815 419.3293 56.51599 419.8114 57.71667 420.2935 61.12659 420.7756 65.33923 421.2577 69.36407 421.7398 73.12268 422.2220 76.66779 422.7041 79.86395 423.1862 82.90540 423.6683 86.14850 424.1504 89.11462 424.6325 92.87732 425.1147 97.92029 425.5968 104.5011 426.0789 110.5258 426.5610 114.8388 427.0431 119.6451 427.5252 126.8335 428.0074 137.4397 428.4895 148.0035 428.9716 158.0050 429.4537 167.6147 429.9358 177.2895 430.4179 187.0706 430.9001 196.6395 431.3822 205.4368 431.8643 213.4335 432.3464 222.5149 432.8285 232.7366 433.3106 243.8760 433.7928 255.8919 434.2749 268.7023 434.7570 281.6403 435.2391 294.5669 435.7212 307.4480 436.2033 320.4247 436.6855 333.3510 437.1676 345.8239 437.6497 356.8202 438.1318 367.3720 438.6139 379.5356 439.0960 394.2997 439.5782 408.2574 440.0603 418.0555 440.5424 425.1699 441.0245 432.1097 441.5066 441.2739 441.9887 449.6610 442.4709 455.6785 442.9530 459.2830 443.4351 461.0024 443.9172 460.7583 444.3993 458.8418 444.8814 455.4854 445.3636 450.5243 445.8457 444.3004 446.3278 436.6085 446.8099 427.7018 447.2920 417.9697 447.7741 406.5758 448.2563 395.3622 448.7384 385.3195 449.2205 376.5374 449.7026 366.4987 450.1847 354.6863 450.6668 342.6895 451.1490 332.1266 451.6311 323.3783 452.1132 314.6985 452.5953 305.5107 453.0774 296.3412 453.5595 288.3210 454.0417 281.5189 454.5238 274.9651 455.0059 267.5468 455.4880 259.7458 455.9701 253.8076 456.4522 249.9447 456.9344 247.4021 457.4165 246.0345 457.8986 245.1732 458.3807 243.1179 458.8628 238.5918 459.3449 233.6917 459.8271 230.7849 460.3092 229.5327 460.7913 228.4626 461.2734 226.0823 461.7555 223.7526 462.2376 222.9277 462.7198 224.2858 463.2019 225.3864 463.6840 225.1345 464.1661 223.9086 464.6482 222.1793 465.1303 220.0678 465.6125 217.5071 466.0946 214.4259 466.5767 210.7892 467.0588 206.8231 467.5409 202.9540 468.0230 198.4418 468.5052 192.8759 468.9873 185.7566 469.4694 178.9075 469.9515 172.7042 470.4336 166.4926 470.9157 159.0806 471.3979 150.0828 471.8800 141.4374 472.3621 133.8133 472.8442 126.9487 473.3263 118.9012 473.8084 109.4456 474.2906 100.5362 474.7727 93.83038 475.2548 88.95428 475.7369 84.27692 476.2190 79.71246 476.7011 74.91248 477.1833 68.77930 477.6654 61.94550 478.1475 56.16217 478.6296 53.00421 479.1117 50.65668 479.5938 46.93463 480.0760 42.11365 480.5581 38.14612 481.0402 37.24353 481.5223 36.96295 482.0044 35.09515 482.4865 30.45941 482.9687 26.44757 483.4508 24.78113 483.9329 24.27118 484.4150 23.24487 484.8971 20.75330 485.3792 18.38379 485.8614 16.46582 486.3435 14.97522 486.8256 13.64948 487.3077 12.37689 487.7898 11.41602 488.2719 11.02039 488.7541 11.54681 489.2362 11.48328 489.7183 10.65228 490.2004 9.452759 490.6825 8.483765 491.1646 7.772400 491.6468 6.936707 492.1289 5.798645 492.6110 4.489624 493.0931 3.082886 493.5752 1.572632 494.0573 0.6816410 494.5395 1.538940 495.0216 3.282654 495.5037 4.140747 495.9858 3.839172 496.4679 2.897278 496.9500 1.136658 497.4322 0.8354490 497.9143 1.977966 498.3964 0.8992920 498.8785 0.2461550 499.3606 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