#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:31 +0300 (Thu, 26 Apr 2018) $ #$Revision: 548 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000096.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_1000096 loop_ _publ_author_name 'Moore, P. B.' 'Araki, T.' _publ_section_title ; Overite, segelerite, and jahnsite: a study in combinatorial polymorphism ; _journal_name_full 'American Mineralogist' _journal_page_first 692 _journal_page_last 702 _journal_volume 62 _journal_year 1977 _chemical_compound_source R080127 _chemical_formula_sum 'Ca Fe H9 Mg O13 P2' _chemical_name_mineral Segelerite _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 14.826 _cell_length_b 18.751 _cell_length_c 7.307 _cell_volume 2031.363 _exptl_crystal_density_diffrn 2.608 _cod_original_formula_sum 'Ca Mg Fe P2 O13 H9' _cod_database_code 9000572 _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 R080127.rod _rod_data_source.block 3500000 _rod_database.code 1000096 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 9000572 COD http://www.crystallography.net/cod/9000572.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 147.9668 0.0000000E+00 148.4490 0.4153900 148.9311 0.7134090 149.4132 0.4532780 149.8953 3.7186000E-02 150.3774 0.1082150 150.8595 7.7789001E-02 151.3417 0.7011570 151.8238 1.529907 152.3059 2.305374 152.7880 2.921738 153.2701 3.546890 153.7522 4.611359 154.2344 6.589233 154.7165 8.535690 155.1986 10.46220 155.6807 12.30798 156.1628 14.01779 156.6449 15.57318 157.1271 17.00906 157.6092 18.44914 158.0913 19.71756 158.5734 21.19000 159.0555 23.26154 159.5376 25.66513 160.0198 27.65718 160.5019 28.74669 160.9840 29.45609 161.4661 30.57858 161.9482 32.50613 162.4303 34.54922 162.9125 35.73987 163.3946 36.39075 163.8767 36.36716 164.3588 35.06700 164.8409 33.03900 165.3230 31.23708 165.8052 30.04749 166.2873 28.93898 166.7694 27.15469 167.2515 24.49089 167.7336 21.81996 168.2157 19.59219 168.6979 17.59076 169.1800 15.54066 169.6621 13.26236 170.1442 10.90762 170.6263 8.938782 171.1084 7.697189 171.5906 6.306549 172.0727 4.168259 172.5548 1.781113 173.0369 0.1528320 173.5190 1.167511 174.0011 1.360764 174.4833 1.552139 174.9654 1.732941 175.4475 1.925461 175.9296 2.386780 176.4117 2.859390 176.8938 2.839279 177.3760 1.868195 177.8581 9.6207000E-02 178.3402 1.335205 178.8223 1.151535 179.3044 1.013718 179.7865 1.332565 180.2687 2.131485 180.7508 3.347900 181.2329 5.000687 181.7150 7.161575 182.1971 8.806015 182.6792 9.637253 183.1614 10.28450 183.6435 11.09238 184.1256 12.07715 184.6077 13.08417 185.0898 14.02213 185.5719 14.86653 186.0541 15.43246 186.5362 15.45265 187.0183 15.33983 187.5004 15.60132 187.9825 16.32095 188.4646 16.86658 188.9468 16.52269 189.4289 15.47093 189.9110 14.37309 190.3931 13.28427 190.8752 12.26211 191.3573 11.41190 191.8395 10.78603 192.3216 10.21463 192.8037 9.602829 193.2858 8.952621 193.7679 8.247742 194.2500 7.444046 194.7322 6.579437 195.2143 5.727295 195.6964 4.767044 196.1785 4.046387 196.6606 3.795700 197.1427 3.883698 197.6249 4.031403 198.1070 4.071762 198.5891 4.014038 199.0712 3.946365 199.5533 3.778046 200.0354 3.706604 200.5176 3.845612 200.9997 4.139145 201.4818 4.442963 201.9639 4.571991 202.4460 4.507553 202.9281 4.942657 203.4103 6.381943 203.8924 7.895279 204.3745 9.109940 204.8566 10.15260 205.3387 11.38391 205.8208 13.06125 206.3030 15.35040 206.7851 17.50427 207.2672 19.51135 207.7493 21.41951 208.2314 23.06108 208.7135 24.57336 209.1957 26.29153 209.6778 28.54137 210.1599 31.38550 210.6420 34.30078 211.1241 37.29424 211.6062 40.32315 212.0884 43.46465 212.5705 46.65271 213.0526 49.73071 213.5347 52.66022 214.0168 55.44539 214.4989 57.19849 214.9811 57.38977 215.4632 57.07034 215.9453 57.00906 216.4274 57.21396 216.9095 57.04666 217.3916 55.82697 217.8737 53.51486 218.3559 51.60336 218.8380 50.39148 219.3201 49.39438 219.8022 48.14792 220.2843 46.61833 220.7664 45.17120 221.2486 44.17627 221.7307 43.52612 222.2128 42.79051 222.6949 41.59435 223.1770 40.44582 223.6591 40.00705 224.1413 40.36852 224.6234 40.90849 225.1055 41.08731 225.5876 41.13567 226.0697 41.51215 226.5518 42.52338 227.0340 43.82806 227.5161 44.87566 227.9982 45.55766 228.4803 46.35971 228.9624 47.66681 229.4445 49.23398 229.9267 50.78363 230.4088 52.22183 230.8909 53.56369 231.3730 54.84100 231.8551 56.13994 232.3372 57.22528 232.8194 57.91753 233.3015 58.39876 233.7836 58.88304 234.2657 59.49931 234.7478 60.13016 235.2299 60.41138 235.7121 59.96938 236.1942 59.94696 236.6763 61.15678 237.1584 62.71629 237.6405 63.59477 238.1227 63.27264 238.6048 62.32526 239.0869 62.30753 239.5690 64.05151 240.0511 65.26462 240.5332 65.36859 241.0154 64.88628 241.4975 64.27141 241.9796 63.71579 242.4617 63.21509 242.9438 62.79640 243.4259 62.67982 243.9081 62.26755 244.3902 61.31097 244.8723 60.15497 245.3544 59.06647 245.8365 58.15125 246.3186 57.44514 246.8008 57.01717 247.2829 56.91963 247.7650 57.08310 248.2471 57.88713 248.7292 58.73630 249.2113 58.89502 249.6935 58.15694 250.1756 57.15778 250.6577 57.19301 251.1398 59.82407 251.6219 61.19937 252.1040 60.79636 252.5862 59.47859 253.0683 57.90735 253.5504 56.30643 254.0325 54.60991 254.5146 52.71214 254.9967 50.57477 255.4789 48.27690 255.9610 45.49136 256.4431 42.74968 256.9252 40.57156 257.4073 39.05919 257.8894 37.83948 258.3716 36.39157 258.8537 34.51740 259.3358 32.98758 259.8179 31.88928 260.3000 31.07489 260.7821 30.44130 261.2643 29.96309 261.7464 29.62219 262.2285 29.37587 262.7106 29.21237 263.1927 29.34006 263.6748 29.78691 264.1570 30.51047 264.6391 31.56805 265.1212 32.94218 265.6033 34.38925 266.0854 35.72435 266.5675 36.92299 267.0497 37.87888 267.5318 38.20490 268.0139 38.54950 268.4960 39.42418 268.9781 40.85161 269.4602 42.62157 269.9424 44.83014 270.4245 47.28734 270.9066 48.91602 271.3887 49.16528 271.8708 48.97891 272.3529 48.86606 272.8351 48.86426 273.3172 49.27592 273.7993 50.52818 274.2814 52.29370 274.7635 53.49094 275.2456 53.82521 275.7278 53.91360 276.2099 54.16573 276.6920 54.56158 277.1741 54.93227 277.6562 55.28789 278.1383 55.51147 278.6205 55.41061 279.1026 54.81412 279.5847 54.22249 280.0668 54.15588 280.5489 54.46843 281.0310 54.25723 281.5132 52.85316 281.9953 51.10185 282.4774 50.30032 282.9595 50.62383 283.4416 50.91998 283.9237 50.50748 284.4059 49.49423 284.8880 48.30923 285.3701 46.96814 285.8522 45.61444 286.3343 44.35942 286.8164 43.20067 287.2986 42.17090 287.7807 41.27635 288.2628 40.53062 288.7449 40.06609 289.2270 40.16232 289.7091 40.07449 290.1913 38.75072 290.6734 36.57928 291.1555 35.01270 291.6376 35.29822 292.1197 36.70813 292.6018 37.37593 293.0840 36.96901 293.5661 36.25681 294.0482 35.39690 294.5303 34.60336 295.0124 34.36737 295.4945 35.31422 295.9767 36.80104 296.4588 37.67015 296.9409 37.72945 297.4230 37.64920 297.9051 37.84077 298.3872 38.09618 298.8694 38.14435 299.3515 37.85938 299.8336 37.43387 300.3157 37.14067 300.7978 37.00888 301.2799 36.73999 301.7621 36.05931 302.2442 35.25237 302.7263 34.59550 303.2084 34.17206 303.6905 33.75093 304.1726 33.05728 304.6548 32.08054 305.1369 31.08972 305.6190 30.15771 306.1011 29.19560 306.5832 28.00867 307.0653 26.60973 307.5475 25.47830 308.0296 25.19702 308.5117 25.67250 308.9938 25.78470 309.4759 25.11559 309.9580 24.42342 310.4402 24.33311 310.9223 24.67068 311.4044 24.81602 311.8865 24.30255 312.3686 23.28590 312.8507 22.36348 313.3329 21.45459 313.8150 20.82280 314.2971 20.86906 314.7792 21.21948 315.2613 21.17513 315.7434 20.32870 316.2256 18.95680 316.7077 17.58572 317.1898 16.12314 317.6719 14.88461 318.1540 14.04523 318.6361 13.47929 319.1183 13.12798 319.6004 13.02611 320.0825 12.94569 320.5646 12.64540 321.0467 12.14307 321.5288 11.30669 322.0110 9.398773 322.4931 7.574844 322.9752 7.002045 323.4573 7.894852 323.9394 8.883041 324.4215 8.602127 324.9037 7.082382 325.3858 5.589371 325.8679 4.097046 326.3500 2.978546 326.8321 2.666168 327.3142 3.032211 327.7964 3.315460 328.2785 2.881882 328.7606 1.899811 329.2427 1.197174 329.7248 0.9290470 330.2069 0.7589260 330.6891 0.3197480 331.1712 0.1864010 331.6533 0.2882390 332.1354 0.5575410 332.6175 1.773453 333.0996 2.110809 333.5818 1.343277 334.0639 0.4234920 334.5460 0.2610630 335.0281 0.7977910 335.5102 1.267151 335.9923 1.706467 336.4745 2.058777 336.9566 2.253448 337.4387 2.283615 337.9208 2.247772 338.4029 2.226059 338.8850 2.102737 339.3671 1.680161 339.8492 0.9136960 340.3314 0.2582240 340.8135 0.1604000 341.2956 0.5234830 341.7777 0.7168880 342.2598 0.5511320 342.7419 0.3005980 343.2241 0.2119450 343.7062 0.2571260 344.1883 0.2958370 344.6704 0.2044680 345.1525 6.9412000E-02 345.6346 8.1909001E-02 346.1168 0.2678220 346.5989 0.5478970 347.0810 1.093170 347.5631 1.676407 348.0452 1.818115 348.5273 0.9736480 349.0095 1.6022000E-02 349.4916 0.1580810 349.9737 1.429291 350.4558 2.372971 350.9379 2.207611 351.4200 1.343018 351.9022 0.3851930 352.3843 0.8426670 352.8664 1.593185 353.3485 0.9264220 353.8306 0.7485050 354.3127 1.746017 354.7949 1.416794 355.2770 0.5628050 355.7591 0.1629640 356.2412 0.1959690 356.7233 0.3467410 357.2054 0.5975340 357.6876 0.8672330 358.1697 1.023178 358.6518 1.043350 359.1339 0.9849850 359.6160 0.8402250 360.0981 0.6417390 360.5803 0.5605160 361.0624 0.6990050 361.5445 0.9000240 362.0266 1.068222 362.5087 1.195831 362.9908 1.237839 363.4730 1.151443 363.9551 0.9674990 364.4372 0.7954250 364.9193 0.6522370 365.4014 0.4926450 365.8835 0.2386930 366.3657 3.9062999E-02 366.8478 0.1509860 367.3299 2.7500000E-04 367.8120 0.1926120 368.2941 3.4393001E-02 368.7762 0.5713040 369.2584 1.068741 369.7405 1.342667 370.2226 1.498001 370.7047 1.561035 371.1868 1.557297 371.6689 1.682693 372.1511 2.164902 372.6332 3.024811 373.1153 3.591415 373.5974 3.763824 374.0795 3.781143 374.5616 3.733658 375.0438 3.624298 375.5259 3.368027 376.0080 2.869385 376.4901 2.311111 376.9722 2.367981 377.4543 3.669083 377.9365 4.760818 378.4186 5.415146 378.9007 5.824768 379.3828 6.198380 379.8649 6.593109 380.3470 6.908508 380.8292 6.951065 381.3113 6.429382 381.7934 6.562744 382.2755 8.040161 382.7576 9.487167 383.2397 9.961761 383.7219 9.643951 384.2040 9.365509 384.6861 9.805481 385.1682 10.90555 385.6503 11.71823 386.1324 12.02081 386.6146 12.26388 387.0967 12.36470 387.5788 12.49933 388.0609 12.93521 388.5430 13.78252 389.0251 14.80519 389.5073 15.55151 389.9894 15.95912 390.4715 16.23329 390.9536 16.12483 391.4357 16.10234 391.9178 16.57640 392.4000 17.49574 392.8821 18.39702 393.3642 18.81708 393.8463 18.74075 394.3284 18.73830 394.8105 19.04491 395.2927 19.17487 395.7748 18.91110 396.2569 18.37909 396.7390 17.74509 397.2211 17.03856 397.7032 16.46602 398.1854 16.57921 398.6675 17.69623 399.1496 18.36176 399.6317 17.71077 400.1138 16.78046 400.5959 16.32004 401.0781 16.44695 401.5602 16.81012 402.0423 17.17529 402.5244 17.54211 403.0065 17.80614 403.4886 17.86064 403.9708 17.91385 404.4529 18.20885 404.9350 18.61267 405.4171 18.78194 405.8992 18.34480 406.3813 17.80730 406.8635 17.97176 407.3456 18.84369 407.8277 19.59949 408.3098 19.94382 408.7919 20.00101 409.2740 19.89702 409.7562 19.54240 410.2383 19.29648 410.7204 19.32684 411.2025 19.56981 411.6846 19.81604 412.1667 20.04573 412.6489 20.40154 413.1310 21.00842 413.6131 21.82947 414.0952 22.75446 414.5773 24.15120 415.0594 25.37164 415.5416 25.58643 416.0237 24.89005 416.5058 24.30525 416.9879 24.51836 417.4700 25.39809 417.9521 26.18695 418.4343 26.78745 418.9164 27.40096 419.3985 28.10176 419.8806 28.84406 420.3627 29.52176 420.8448 30.10933 421.3270 30.74043 421.8091 31.61171 422.2912 32.78371 422.7733 34.03934 423.2554 35.84557 423.7375 37.33461 424.2197 37.58351 424.7018 36.95346 425.1839 36.69727 425.6660 37.78914 426.1481 39.99600 426.6302 41.62115 427.1124 42.03500 427.5945 42.54550 428.0766 43.18088 428.5587 44.04253 429.0408 45.38086 429.5229 47.22102 430.0051 49.10210 430.4872 50.35875 430.9693 50.86942 431.4514 51.22356 431.9335 50.95251 432.4156 50.96463 432.8978 51.79385 433.3799 53.22148 433.8620 54.67169 434.3441 55.79272 434.8262 56.68202 435.3083 57.58231 435.7905 58.45428 436.2726 59.42184 436.7547 60.59348 437.2368 61.85219 437.7189 63.13315 438.2010 64.43236 438.6832 65.63696 439.1653 66.55623 439.6474 67.26228 440.1295 68.17178 440.6116 69.41647 441.0938 70.73286 441.5759 71.80420 442.0580 72.73705 442.5401 73.89680 443.0222 75.53603 443.5043 77.33728 443.9865 79.06818 444.4686 80.70941 444.9507 82.10722 445.4328 83.03029 445.9149 83.83081 446.3970 85.36595 446.8792 87.84941 447.3613 90.28120 447.8434 92.43314 448.3255 94.36853 448.8076 96.05708 449.2897 97.52951 449.7719 99.10886 450.2540 101.1296 450.7361 103.6280 451.2182 105.9908 451.7003 108.3647 452.1824 110.4721 452.6646 112.0399 453.1467 113.3217 453.6288 114.7216 454.1109 116.4202 454.5930 118.2854 455.0751 120.0798 455.5573 121.7754 456.0394 123.5294 456.5215 125.2351 457.0036 126.9767 457.4857 128.9616 457.9678 131.1047 458.4500 133.0934 458.9321 134.6420 459.4142 135.8217 459.8963 137.1664 460.3784 138.9694 460.8605 140.5507 461.3427 141.5133 461.8248 142.2169 462.3069 143.1100 462.7890 144.3241 463.2711 145.4844 463.7532 146.1331 464.2354 146.3036 464.7175 146.4708 465.1996 146.6591 465.6817 146.8707 466.1638 147.1809 466.6459 147.5099 467.1281 147.6615 467.6102 147.5573 468.0923 147.3109 468.5744 147.1132 469.0565 146.9005 469.5386 146.2522 470.0208 144.9410 470.5029 143.1896 470.9850 141.3803 471.4671 139.5319 471.9492 137.5482 472.4313 135.4561 472.9135 133.2026 473.3956 130.6605 473.8777 127.8351 474.3598 124.8837 474.8419 121.9990 475.3240 119.1486 475.8062 115.8385 476.2883 111.5781 476.7704 107.5150 477.2525 103.8387 477.7346 100.5089 478.2167 97.65599 478.6989 95.23559 479.1810 92.80865 479.6631 89.75668 480.1452 85.99653 480.6273 82.12185 481.1094 77.70599 481.5916 73.63335 482.0737 70.38077 482.5558 67.64185 483.0379 64.84038 483.5200 61.66302 484.0021 58.39745 484.4843 55.62092 484.9664 53.42251 485.4485 51.24608 485.9306 48.92744 486.4127 46.65585 486.8948 44.58736 487.3770 42.69193 487.8591 40.81793 488.3412 38.82893 488.8233 36.82544 489.3054 35.06781 489.7875 33.60226 490.2697 32.03030 490.7518 30.01921 491.2339 27.86572 491.7160 26.12206 492.1981 24.87750 492.6802 23.80666 493.1624 22.85290 493.6445 21.97201 494.1266 21.12646 494.6087 20.30277 495.0908 19.42770 495.5729 18.40356 496.0551 17.23684 496.5372 16.22285 497.0193 15.49638 497.5014 14.74423 497.9835 13.76990 498.4656 12.74370 498.9478 11.91859 499.4299 11.37280 499.9120 10.97143 500.3941 10.54846 500.8762 10.13610 501.3583 9.554253 501.8405 8.638618 502.3226 7.721687 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