#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:27:12 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1103 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000536.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_1000536 loop_ _publ_author_name 'Giuseppetti, G.' 'Tadini, C.' _publ_section_title ; The crystal structure of childrenite from Tavistock (SW England), Ch89Eo11 term of childrenite-eosphorite series Note: this is the prefered model Locality: Tavistock, SW England ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 263 _journal_page_last 271 _journal_volume 1984 _journal_year 1984 _chemical_compound_source R060146 _chemical_formula_sum 'Al Fe0.89 H4 Mn0.11 O7 P' _chemical_name_mineral Childrenite _space_group_IT_number 41 _symmetry_space_group_name_Hall 'B 2 -2ab' _symmetry_space_group_name_H-M 'B b a 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 10.395 _cell_length_b 13.394 _cell_length_c 6.918 _cell_volume 963.197 _exptl_crystal_density_diffrn 3.168 _cod_original_cell_volume 963.198 _cod_original_formula_sum '(Fe.89 Mn.11) Al P O7 H4' _cod_database_code 9009311 _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 R060146.rod _rod_data_source.block 3500000 _rod_database.code 1000536 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 9009311 COD http://www.crystallography.net/cod/9009311.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 149.8793 0.0000000E+00 150.3615 0.2534180 150.8436 5.5390000E-03 151.3257 0.6654970 151.8078 1.829742 152.2899 2.588440 152.7720 3.056427 153.2542 2.741033 153.7363 3.014916 154.2184 3.116936 154.7005 3.056327 155.1826 2.346001 155.6647 2.474651 156.1469 2.267055 156.6290 2.045695 157.1111 2.292428 157.5932 1.676603 158.0753 2.029327 158.5574 1.840118 159.0396 1.169418 159.5217 9.2285000E-02 160.0038 0.8093570 160.4859 0.6845090 160.9680 0.3707120 161.4501 8.9890003E-02 161.9323 0.1306610 162.4144 0.3704380 162.8965 0.7330320 163.3786 1.303711 163.8607 1.565384 164.3428 1.234207 164.8250 0.8174740 165.3071 0.6746220 165.7892 0.8618470 166.2713 1.215286 166.7534 1.563171 167.2355 1.902786 167.7177 2.255997 168.1998 2.609085 168.6819 2.984940 169.1640 3.423874 169.6461 3.944427 170.1282 4.486694 170.6104 4.910309 171.0925 5.227829 171.5746 5.713699 172.0567 6.655182 172.5388 7.866287 173.0209 8.763840 173.5031 9.074936 173.9852 9.271896 174.4673 9.933105 174.9494 10.99000 175.4315 11.78491 175.9136 11.68570 176.3958 10.72725 176.8779 9.944824 177.3600 9.499695 177.8421 9.276520 178.3242 9.259491 178.8063 9.427048 179.2885 9.678116 179.7706 9.939621 180.2527 10.23492 180.7348 10.43613 181.2169 10.41223 181.6990 10.38539 182.1812 10.48369 182.6633 10.72174 183.1454 11.01677 183.6275 11.22321 184.1096 11.17151 184.5917 11.41278 185.0738 12.30138 185.5560 13.19725 186.0381 13.54057 186.5202 13.23315 187.0023 12.70842 187.4844 12.70880 187.9665 13.64604 188.4487 14.50896 188.9308 15.17735 189.4129 15.82698 189.8950 16.74300 190.3771 18.00560 190.8592 19.25935 191.3414 19.73793 191.8235 18.76527 192.3056 18.29800 192.7877 18.73853 193.2698 19.74301 193.7519 20.87645 194.2341 21.99297 194.7162 23.16635 195.1983 24.65227 195.6804 26.62054 196.1625 28.29373 196.6446 29.35806 197.1268 29.95973 197.6089 30.40350 198.0910 30.73512 198.5731 31.03050 199.0552 31.36830 199.5373 31.71347 200.0195 32.23750 200.5016 33.12343 200.9837 34.30812 201.4658 35.47279 201.9479 36.60442 202.4300 37.58804 202.9122 38.29051 203.3943 38.69203 203.8764 39.01704 204.3585 39.45625 204.8406 40.00990 205.3227 40.49150 205.8048 40.83247 206.2870 41.09456 206.7691 41.32918 207.2512 41.54106 207.7333 41.65382 208.2154 41.65164 208.6975 41.53510 209.1797 41.31778 209.6618 40.96294 210.1439 40.52058 210.6260 40.01067 211.1081 39.43674 211.5902 38.78909 212.0724 38.10059 212.5545 37.48114 213.0366 36.46780 213.5187 34.56033 214.0008 32.62653 214.4829 31.06758 214.9651 30.01859 215.4472 29.17911 215.9293 29.13271 216.4114 28.91446 216.8935 28.53358 217.3756 27.50298 217.8578 27.31126 218.3399 26.78341 218.8220 26.24178 219.3041 26.16825 219.7862 25.23215 220.2683 25.15119 220.7505 24.72877 221.2326 24.46268 221.7147 23.85830 222.1968 23.35842 222.6789 22.81273 223.1610 22.35849 223.6432 21.95233 224.1253 21.57985 224.6074 21.31035 225.0895 21.10707 225.5716 21.02219 226.0537 21.18607 226.5358 21.61571 227.0180 22.06003 227.5001 22.10359 227.9822 21.48010 228.4643 21.34521 228.9464 22.04123 229.4285 23.13353 229.9107 24.20618 230.3928 25.16916 230.8749 26.06163 231.3570 26.92021 231.8391 27.74712 232.3212 28.53003 232.8034 29.21019 233.2855 29.86520 233.7676 30.59273 234.2497 31.41333 234.7318 32.28836 235.2139 33.15932 235.6961 34.03023 236.1782 35.02811 236.6603 36.30104 237.1424 37.68439 237.6245 38.91531 238.1066 39.93509 238.5888 40.91199 239.0709 42.07712 239.5530 43.35352 240.0351 44.48804 240.5172 45.06317 240.9993 45.50584 241.4815 46.76083 241.9636 49.18504 242.4457 51.64847 242.9278 53.15099 243.4099 54.07559 243.8920 55.19920 244.3742 56.87338 244.8563 58.95885 245.3384 61.21729 245.8205 63.80093 246.3026 66.19673 246.7847 67.99374 247.2668 69.44308 247.7490 70.94576 248.2311 72.77446 248.7132 74.72490 249.1953 76.38609 249.6774 77.87572 250.1595 78.76683 250.6417 78.69228 251.1238 78.05656 251.6059 77.34201 252.0880 76.75523 252.5701 76.23665 253.0522 75.69839 253.5344 75.39519 254.0165 74.52751 254.4986 72.92197 254.9807 70.71466 255.4628 67.94180 255.9449 64.57562 256.4271 60.85439 256.9092 57.27090 257.3913 53.78409 257.8734 50.57062 258.3555 47.66550 258.8376 44.99211 259.3198 42.53317 259.8019 40.29573 260.2840 38.11603 260.7661 35.57066 261.2482 32.13708 261.7303 29.37605 262.2125 27.76241 262.6946 26.57095 263.1767 25.23199 263.6588 23.55161 264.1409 21.70123 264.6230 19.97243 265.1052 18.45470 265.5873 16.88141 266.0694 15.21715 266.5515 13.52206 267.0336 11.85179 267.5157 10.22005 267.9979 8.591049 268.4800 6.860672 268.9621 4.728226 269.4442 3.218170 269.9263 2.560745 270.4084 2.223938 270.8906 1.999435 271.3727 1.791260 271.8548 1.477280 272.3369 0.8691250 272.8190 0.2106320 273.3011 0.9567870 273.7833 1.222137 274.2654 1.303787 274.7475 1.347198 275.2296 1.392487 275.7117 1.430313 276.1938 1.451706 276.6760 1.492508 277.1581 1.322159 277.6402 0.8315280 278.1223 0.3149720 278.6044 1.8951001E-02 279.0865 0.1397860 279.5686 0.5180210 280.0508 1.478546 280.5329 3.058319 281.0150 3.903732 281.4971 3.281799 281.9792 2.790619 282.4613 3.118774 282.9435 4.053909 283.4256 5.027618 283.9077 5.674377 284.3898 6.027054 284.8719 6.435120 285.3540 7.132980 285.8362 7.654602 286.3183 7.604965 286.8004 7.327698 287.2825 7.470657 287.7646 8.401657 288.2467 9.874146 288.7289 11.03819 289.2110 11.78206 289.6931 12.35913 290.1752 12.57404 290.6573 12.71262 291.1394 13.27287 291.6216 14.47333 292.1037 15.90033 292.5858 16.67902 293.0679 16.32797 293.5500 16.26610 294.0321 16.76324 294.5143 17.55983 294.9964 18.46153 295.4785 19.41588 295.9606 20.24048 296.4427 20.60777 296.9248 20.21121 297.4070 20.32982 297.8891 21.47015 298.3712 22.86707 298.8533 23.84450 299.3354 24.30138 299.8175 24.54672 300.2997 24.85306 300.7818 25.22385 301.2639 25.73596 301.7460 26.84109 302.2281 27.73186 302.7102 27.53745 303.1924 26.40364 303.6745 25.57384 304.1566 26.14597 304.6387 28.01588 305.1208 28.95319 305.6029 28.32741 306.0851 27.48624 306.5672 27.06136 307.0493 26.98518 307.5314 26.94931 308.0135 26.78619 308.4956 26.50914 308.9778 26.21385 309.4599 25.93085 309.9420 25.60152 310.4241 25.30234 310.9062 24.93771 311.3883 24.26488 311.8705 23.14145 312.3526 21.80487 312.8347 20.81320 313.3168 20.26892 313.7989 19.74519 314.2810 19.17352 314.7632 18.57286 315.2453 17.95334 315.7274 17.31857 316.2095 16.69531 316.6916 16.14362 317.1737 15.71240 317.6559 15.11104 318.1380 14.35469 318.6201 13.39563 319.1022 11.97842 319.5843 10.11850 320.0664 8.508591 320.5485 7.903091 321.0306 8.410309 321.5128 8.400696 321.9949 7.525269 322.4770 6.445679 322.9591 5.517670 323.4412 4.757553 323.9233 4.068008 324.4055 3.378738 324.8876 2.711960 325.3697 2.245178 325.8518 1.940948 326.3339 1.833481 326.8160 2.110672 327.2982 2.591156 327.7803 2.880508 328.2624 2.785767 328.7445 2.416412 329.2266 2.054626 329.7087 1.765564 330.1909 1.371353 330.6730 0.5928960 331.1551 0.2389220 331.6372 0.5596010 332.1193 0.1946260 332.6014 0.3621670 333.0836 0.3809660 333.5657 0.3811950 334.0478 0.9961850 334.5299 1.469223 335.0120 1.755356 335.4941 1.751099 335.9763 1.473862 336.4584 1.105530 336.9405 0.7853240 337.4226 0.5117490 337.9047 0.4322510 338.3868 0.8333590 338.8690 1.139343 339.3511 0.9502260 339.8332 0.3935390 340.3153 9.4329998E-02 340.7974 0.2191770 341.2795 5.8899000E-02 341.7617 0.1153870 342.2438 0.7146610 342.7259 1.116028 343.2080 1.016479 343.6901 0.6496730 344.1722 0.3672180 344.6544 0.3162230 345.1365 0.3950040 345.6186 0.3908690 346.1007 0.1505280 346.5828 6.9778003E-02 347.0649 0.3210750 347.5471 0.6349180 348.0292 0.7314150 348.5113 0.5779570 348.9934 0.3885190 349.4755 0.4100650 349.9576 0.6580960 350.4398 1.097061 350.9219 1.989319 351.4040 2.805252 351.8861 3.184494 352.3682 3.217224 352.8503 3.250656 353.3325 3.554077 353.8146 4.103897 354.2967 4.537598 354.7788 4.893219 355.2609 5.089508 355.7430 5.168610 356.2252 5.060699 356.7073 4.574173 357.1894 3.609970 357.6715 2.442047 358.1536 1.761139 358.6357 1.953293 359.1179 2.079941 359.5999 2.080612 360.0821 2.024765 360.5642 1.943298 361.0463 1.855606 361.5284 1.808731 362.0105 1.899826 362.4926 2.240921 362.9748 2.275681 363.4569 1.702744 363.9390 1.128098 364.4211 0.7193300 364.9032 0.5236820 365.3853 0.5949860 365.8675 1.007294 366.3496 1.732895 366.8317 2.419266 367.3138 3.169342 367.7959 3.710861 368.2780 3.826172 368.7602 3.772858 369.2423 3.892410 369.7244 4.337463 370.2065 4.907043 370.6886 5.174881 371.1707 5.001968 371.6529 4.929626 372.1350 5.107437 372.6171 5.348190 373.0992 5.529526 373.5813 5.636215 374.0634 5.738190 374.5456 5.865189 375.0277 6.009064 375.5098 6.360184 375.9919 7.182281 376.4740 7.927429 376.9561 8.335739 377.4383 8.478394 377.9204 8.505707 378.4025 8.390289 378.8846 8.283447 379.3667 8.702240 379.8488 9.919479 380.3310 10.95261 380.8131 11.27448 381.2952 11.27361 381.7773 11.28760 382.2594 11.38264 382.7415 11.59355 383.2237 12.00130 383.7058 12.60512 384.1879 13.18150 384.6700 13.64272 385.1521 14.09702 385.6342 14.67657 386.1164 15.36627 386.5985 15.99426 387.0806 16.44308 387.5627 16.75916 388.0448 17.08701 388.5269 17.47818 389.0091 17.68430 389.4912 17.34462 389.9733 16.76489 390.4554 16.56184 390.9375 16.96794 391.4196 17.59718 391.9018 18.22879 392.3839 18.85793 392.8660 19.35573 393.3481 19.63853 393.8302 19.82350 394.3123 20.14917 394.7945 20.69749 395.2766 21.10356 395.7587 21.06476 396.2408 20.78816 396.7229 20.73495 397.2050 21.06277 397.6872 21.42018 398.1693 21.34265 398.6514 20.75354 399.1335 20.33696 399.6156 20.27269 400.0977 20.30077 400.5798 20.20120 401.0620 19.98969 401.5441 19.81111 402.0262 19.78014 402.5083 19.83369 402.9904 19.61807 403.4725 18.99548 403.9547 18.30455 404.4368 17.67818 404.9189 17.01639 405.4010 16.08086 405.8831 14.81383 406.3652 13.52850 406.8474 12.71721 407.3295 12.62857 407.8116 12.35350 408.2937 11.78087 408.7758 11.13989 409.2579 10.53148 409.7401 9.968872 410.2222 9.445526 410.7043 8.962311 411.1864 8.504227 411.6685 7.914154 412.1506 6.890503 412.6328 6.117371 413.1149 5.941711 413.5970 5.953064 414.0791 5.644562 414.5612 4.855347 415.0433 3.921310 415.5255 3.407272 416.0076 3.478928 416.4897 3.387360 416.9718 2.908646 417.4539 2.409836 417.9360 2.030090 418.4182 1.777725 418.9003 1.629044 419.3824 1.589630 419.8645 1.635193 420.3466 1.681564 420.8287 1.806396 421.3109 1.761002 421.7930 1.318298 422.2751 0.7113650 422.7572 0.1908570 423.2393 0.1740110 423.7214 0.4053040 424.2036 0.4938050 424.6857 0.4471590 425.1678 0.4355770 425.6499 0.5179900 426.1320 0.6182710 426.6141 0.7133940 427.0963 0.7893600 427.5784 0.7220760 428.0605 0.3283540 428.5426 0.1890720 429.0247 0.4294740 429.5068 0.3474730 429.9890 0.3183290 430.4711 0.6207960 430.9532 0.8398510 431.4353 0.9798810 431.9174 0.8043140 432.3995 1.036224 432.8817 1.104736 433.3638 1.166641 433.8459 1.455933 434.3280 1.326218 434.8101 1.611786 435.2922 1.725266 435.7744 2.236931 436.2565 2.862579 436.7386 3.687439 437.2207 4.548080 437.7028 5.389420 438.1849 6.171654 438.6671 6.783295 439.1492 7.125420 439.6313 7.260239 440.1134 7.546371 440.5955 8.039291 441.0776 8.622620 441.5598 9.380630 442.0418 10.17465 442.5240 10.77518 443.0061 11.15920 443.4882 11.63363 443.9703 12.67296 444.4524 14.50159 444.9345 15.85362 445.4167 15.94267 445.8988 16.32790 446.3809 17.74588 446.8630 19.85277 447.3451 21.96155 447.8272 23.67303 448.3094 25.12947 448.7915 26.70596 449.2736 28.48399 449.7557 30.14258 450.2378 31.55789 450.7199 32.86156 451.2021 34.09251 451.6842 35.27355 452.1663 36.53552 452.6484 37.87529 453.1305 39.33659 453.6126 41.16003 454.0948 43.53207 454.5769 45.83275 455.0590 47.32571 455.5411 48.49467 456.0232 50.22975 456.5053 52.84620 456.9875 55.90636 457.4696 59.18108 457.9517 62.62057 458.4338 66.07639 458.9159 69.48476 459.3980 72.91698 459.8802 76.53145 460.3623 80.34967 460.8444 84.06963 461.3265 87.83543 461.8086 91.38544 462.2907 94.48269 462.7729 97.06870 463.2550 99.19941 463.7371 101.0242 464.2192 102.4183 464.7013 102.5570 465.1834 100.8419 465.6656 98.65997 466.1477 96.40485 466.6298 93.73460 467.1119 89.90488 467.5940 84.87291 468.0761 79.80872 468.5583 76.22168 469.0404 74.39850 469.5225 72.04263 470.0046 68.54892 470.4867 65.15346 470.9688 62.19614 471.4510 59.58459 471.9331 57.15372 472.4152 54.82152 472.8973 52.64722 473.3794 50.82541 473.8615 49.47333 474.3437 47.99387 474.8258 46.14483 475.3079 44.24851 475.7900 42.49313 476.2721 40.88535 476.7542 39.32021 477.2364 37.78921 477.7185 36.25761 478.2006 34.58105 478.6827 32.72741 479.1648 30.96648 479.6469 29.45229 480.1291 28.12027 480.6112 26.87682 481.0933 25.78505 481.5754 24.58109 482.0575 22.91234 482.5396 21.11340 483.0217 19.85416 483.5038 19.27900 483.9860 18.89899 484.4681 18.28342 484.9502 17.41955 485.4323 16.45667 485.9144 15.16550 486.3965 14.05193 486.8787 13.54809 487.3608 13.31870 487.8429 12.62206 488.3250 11.15975 488.8071 9.543610 489.2892 8.946999 489.7714 10.08745 490.2535 10.46644 490.7356 9.793167 491.2177 8.765862 491.6998 7.463005 492.1819 6.103401 492.6641 5.078041 493.1462 4.656837 493.6283 4.695587 494.1104 4.830185 494.5925 5.172440 495.0746 5.305756 495.5568 5.048523 496.0389 4.603165 496.5210 3.984337 497.0031 3.240585 497.4852 2.667892 497.9673 2.602951 498.4495 2.862694 498.9316 2.956680 499.4137 2.861038 499.8958 2.623566 500.3779 2.142555 500.8600 1.575813 501.3422 1.259438 501.8243 1.311432 502.3064 1.390198 502.7885 1.327019 503.2706 1.174721 503.7527 0.9963000 504.2349 0.8047490 504.7170 0.6840670 505.1991 0.7406390 505.6812 0.9883040 506.1633 1.125130 506.6454 1.131035 507.1276 1.063499 507.6097 0.9172360 508.0918 0.7189250 508.5739 0.4490970 509.0560 0.1110230 509.5381 0.1311570 510.0203 3.7048001E-02 510.5024 0.8144990 510.9845 1.321320 511.4666 1.401794 511.9487 1.363213 512.4308 1.315002 512.9130 1.235229 513.3951 1.039818 513.8772 0.6583480 514.3593 0.2224350 514.8414 2.6833000E-02 515.3235 7.5180002E-02 515.8057 5.1238999E-02 516.2878 7.1525998E-02 516.7699 0.2032700 517.2520 0.3264470 517.7341 0.4180680 518.2162 0.3305510 518.6984 0.2304150 519.1805 0.8734740 519.6626 1.004822 520.1447 0.6579740 520.6268 0.4264070 521.1089 0.6563190 521.5911 1.095024 522.0732 1.096947 522.5553 0.4374010 523.0374 7.3624000E-02 523.5195 0.4344250 524.0016 0.9673000 524.4838 1.193207 524.9659 1.098991 525.4480 0.9142610 525.9301 0.7928540 526.4122 0.7315750 526.8943 0.7218090 527.3765 0.8741460 527.8586 0.9138410 528.3407 0.7569350 528.8228 0.5282210 529.3049 0.3358920 529.7870 0.1859360 530.2692 2.0369999E-03 530.7513 0.3537220 531.2334 0.8113710 531.7155 0.9891970 532.1976 0.7386090 532.6797 0.5550920 533.1619 0.7664570 533.6440 1.093307 534.1261 1.227043 534.6082 1.096741 535.0903 0.9882280 535.5724 1.140594 536.0546 1.436562 536.5367 1.554108 537.0188 1.429550 537.5009 1.474480 537.9830 2.030388 538.4651 3.019501 538.9473 3.940117 539.4294 4.814316 539.9115 5.602623 540.3936 6.335114 540.8757 6.959274 541.3578 7.307457 541.8400 7.396263 542.3221 7.575623 542.8042 8.235870 543.2863 9.387772 543.7684 10.34867 544.2505 10.80591 544.7326 11.44366 545.2147 12.65415 545.6968 13.97596 546.1790 14.79719 546.6611 14.99733 547.1432 15.15802 547.6253 15.87715 548.1074 17.12840 548.5895 18.61279 549.0717 20.41452 549.5538 22.23615 550.0359 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