#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:16:33 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1051 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000501.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_1000501 loop_ _publ_author_name 'Brunton, G. D.' _publ_section_title ; Refinement of the callaghanite structure ; _journal_name_full 'American Mineralogist' _journal_page_first 965 _journal_page_last 965 _journal_volume 58 _journal_year 1973 _chemical_compound_source R050598 _chemical_formula_sum 'C H10 Cu2 Mg2 O11' _chemical_name_mineral Callaghanite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 107.38 _cell_angle_gamma 90 _cell_length_a 10.0060 _cell_length_b 11.7520 _cell_length_c 8.2132 _cell_volume 921.701 _exptl_crystal_density_diffrn 2.690 _cod_original_formula_sum 'Cu2 Mg2 C O11 H10' _cod_database_code 9000379 _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 R050598.rod _rod_data_source.block 3500000 _rod_database.code 1000501 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 9000379 COD http://www.crystallography.net/cod/9000379.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 131.9877 0.0000000E+00 132.4698 0.2888870 132.9520 0.4320560 133.4341 6.4094998E-02 133.9162 0.1086850 134.3983 0.3786050 134.8804 1.344048 135.3625 2.560192 135.8447 3.970463 136.3268 5.712635 136.8089 8.040524 137.2910 10.99704 137.7731 14.28645 138.2552 17.86055 138.7374 21.71585 139.2195 25.76768 139.7016 30.32122 140.1837 34.84062 140.6658 38.08805 141.1479 39.82047 141.6301 40.95419 142.1122 41.76840 142.5943 41.92006 143.0764 42.84166 143.5585 44.48360 144.0406 46.83951 144.5228 50.24458 145.0049 56.01003 145.4870 61.17057 145.9691 64.17712 146.4512 65.48052 146.9333 63.95477 147.4155 58.73356 147.8976 50.16609 148.3797 41.93051 148.8618 33.28704 149.3439 25.39610 149.8260 18.99599 150.3082 14.23360 150.7903 10.70610 151.2724 8.470238 151.7545 7.559107 152.2366 7.389288 152.7188 8.342718 153.2009 9.712139 153.6830 11.30773 154.1651 12.86508 154.6472 14.34847 155.1293 16.06500 155.6115 18.05352 156.0936 20.35567 156.5757 23.37603 157.0578 26.58551 157.5399 29.36658 158.0220 32.33596 158.5042 34.23464 158.9863 34.39299 159.4684 32.52943 159.9505 30.19515 160.4326 27.40752 160.9147 24.52757 161.3969 22.09352 161.8790 20.19140 162.3611 18.84614 162.8432 18.17252 163.3253 18.37407 163.8074 18.66899 164.2896 18.90887 164.7717 18.99251 165.2538 18.71688 165.7359 17.85515 166.2180 16.67793 166.7001 15.34326 167.1823 13.81783 167.6644 12.31522 168.1465 10.95940 168.6286 9.733391 169.1107 8.590565 169.5928 7.681061 170.0750 6.772356 170.5571 5.562983 171.0392 3.832762 171.5213 2.070765 172.0034 0.5716860 172.4855 0.6524520 172.9677 1.510471 173.4498 1.804178 173.9319 1.744822 174.4140 1.643469 174.8961 1.659351 175.3782 1.575672 175.8604 1.164883 176.3425 0.4355180 176.8246 0.5238090 177.3067 1.740162 177.7888 3.151384 178.2709 4.618498 178.7531 6.134159 179.2352 7.679377 179.7173 9.306633 180.1994 11.01487 180.6815 12.54806 181.1636 13.84225 181.6458 14.82244 182.1279 15.20346 182.6100 14.69162 183.0921 13.57449 183.5742 12.35106 184.0563 10.97624 184.5385 9.704893 185.0206 8.890757 185.5027 8.543613 185.9848 8.360548 186.4669 8.235668 186.9490 8.261824 187.4312 8.661596 187.9133 9.448002 188.3954 10.49339 188.8775 11.65510 189.3596 12.92842 189.8417 14.40094 190.3239 16.18346 190.8060 18.18184 191.2881 19.86539 191.7702 21.24236 192.2523 22.27726 192.7344 22.96081 193.2166 23.28940 193.6987 23.16697 194.1808 22.46975 194.6629 21.23327 195.1450 19.77433 195.6271 18.01650 196.1093 16.22937 196.5914 14.75450 197.0735 13.58910 197.5556 12.75366 198.0377 12.29461 198.5198 12.20784 199.0020 12.31756 199.4841 12.64380 199.9662 13.13057 200.4483 13.72324 200.9304 14.43830 201.4125 15.15566 201.8947 15.75353 202.3768 16.19897 202.8589 16.95457 203.3410 18.06574 203.8231 19.43495 204.3052 20.84427 204.7874 22.26414 205.2695 23.87165 205.7516 25.78949 206.2337 28.06435 206.7158 30.36227 207.1979 32.75058 207.6801 35.10162 208.1622 37.25163 208.6443 39.40215 209.1264 40.78721 209.6085 41.05960 210.0906 40.16566 210.5728 38.27293 211.0549 35.02337 211.5370 31.04808 212.0191 27.82235 212.5012 25.39998 212.9833 23.52820 213.4655 22.15921 213.9476 21.36241 214.4297 20.79600 214.9118 20.53793 215.3939 20.46429 215.8760 20.32388 216.3581 20.26831 216.8403 19.83707 217.3224 18.74678 217.8045 16.76136 218.2866 14.80324 218.7687 12.86830 219.2508 10.98512 219.7330 9.283481 220.2151 7.778164 220.6972 6.430763 221.1793 5.235733 221.6614 4.162999 222.1435 3.297899 222.6257 2.655722 223.1078 2.213924 223.5899 1.908089 224.0720 1.799461 224.5541 1.727884 225.0362 1.612407 225.5184 1.422475 226.0005 1.269706 226.4826 1.163453 226.9647 1.093311 227.4468 1.019803 227.9289 0.9183780 228.4111 0.8536540 228.8932 0.8699180 229.3753 1.035465 229.8574 1.105846 230.3395 1.009595 230.8216 0.7762040 231.3038 0.4974400 231.7859 0.1493110 232.2680 0.1493980 232.7501 0.3366160 233.2322 0.3080340 233.7143 0.3698230 234.1965 0.5686910 234.6786 0.8289970 235.1607 0.9699390 235.6428 0.9715120 236.1249 0.8973550 236.6070 0.7541480 237.0892 0.4541860 237.5713 0.2904040 238.0534 0.3464030 238.5355 0.5158530 239.0176 0.5195300 239.4997 0.2692800 239.9819 1.8817000E-02 240.4640 0.2513680 240.9461 0.3965640 241.4282 0.5677430 241.9103 0.7678680 242.3924 0.9909550 242.8746 1.223402 243.3567 1.479160 243.8388 1.722085 244.3209 1.925474 244.8030 2.050894 245.2851 2.241210 245.7673 2.517909 246.2494 2.852044 246.7315 3.182042 247.2136 3.504895 247.6957 3.830994 248.1778 4.164811 248.6600 4.501749 249.1421 4.846281 249.6242 5.212076 250.1063 5.580839 250.5884 5.925420 251.0705 6.279294 251.5527 6.553208 252.0348 6.709773 252.5169 6.735287 252.9990 6.683472 253.4811 6.503138 253.9632 6.277521 254.4454 6.142715 254.9275 6.069145 255.4096 6.139996 255.8917 6.416688 256.3738 6.956164 256.8560 7.430486 257.3381 7.810339 257.8202 8.151733 258.3023 8.547132 258.7844 9.002872 259.2665 9.492509 259.7487 10.03078 260.2308 10.63566 260.7129 11.13743 261.1950 11.49588 261.6771 11.79356 262.1592 12.14285 262.6414 12.56094 263.1235 12.98356 263.6056 13.41289 264.0877 13.86158 264.5698 14.16536 265.0519 14.28740 265.5341 14.31497 266.0162 14.34517 266.4983 14.38144 266.9804 14.40824 267.4625 14.41078 267.9446 14.39033 268.4268 14.42285 268.9089 14.52164 269.3910 14.64980 269.8731 14.79745 270.3552 14.99719 270.8373 15.06511 271.3195 14.88202 271.8016 14.49510 272.2837 14.40907 272.7658 14.68030 273.2479 15.12511 273.7300 15.61427 274.2122 16.16262 274.6943 16.65740 275.1764 17.08422 275.6585 17.43746 276.1406 17.67910 276.6227 17.79866 277.1049 17.84251 277.5870 17.85527 278.0691 17.84213 278.5512 17.73347 279.0333 17.49860 279.5154 17.16835 279.9976 16.87228 280.4797 16.63011 280.9618 16.32116 281.4439 15.81646 281.9260 15.11729 282.4081 14.45261 282.8903 13.85905 283.3724 13.30576 283.8545 12.72611 284.3366 12.12013 284.8187 11.48981 285.3008 10.81638 285.7830 10.10246 286.2651 9.464299 286.7472 8.919077 287.2293 8.437198 287.7114 7.965706 288.1935 7.503265 288.6757 7.047789 289.1578 6.612137 289.6399 6.181118 290.1220 5.698209 290.6041 5.143647 291.0862 4.623435 291.5684 4.311772 292.0505 4.173702 292.5326 3.982935 293.0147 3.584572 293.4968 3.064283 293.9789 2.656641 294.4611 2.384874 294.9432 2.180212 295.4253 1.930306 295.9074 1.641335 296.3895 1.397242 296.8716 1.061216 297.3538 1.221109 297.8359 1.275700 298.3180 1.220503 298.8001 0.7017850 299.2822 0.7863040 299.7643 0.6314630 300.2465 0.4688760 300.7286 0.6443790 301.2107 0.2038350 301.6928 0.3835360 302.1749 0.3258010 302.6570 0.3847660 303.1392 0.2037670 303.6213 9.9048004E-02 304.1034 0.2336320 304.5855 0.2318850 305.0676 2.2219000E-02 305.5497 4.5061000E-02 306.0319 0.1612150 306.5140 0.3754990 306.9961 0.5193870 307.4782 0.6044030 307.9603 0.6291350 308.4424 0.5607180 308.9246 0.5079450 309.4067 0.5702190 309.8888 0.7163300 310.3709 0.8617870 310.8530 0.9548230 311.3351 1.034479 311.8173 1.143399 312.2994 1.314692 312.7815 1.462381 313.2636 1.501526 313.7457 1.484868 314.2278 1.506477 314.7100 1.652641 315.1921 1.831000 315.6742 1.996110 316.1563 2.129058 316.6384 2.242590 317.1205 2.281723 317.6027 2.340104 318.0848 2.532934 318.5669 3.105086 319.0490 3.632112 319.5311 3.911227 320.0132 3.923717 320.4954 3.949360 320.9775 4.081259 321.4596 4.252353 321.9417 4.404049 322.4238 4.481975 322.9059 4.583451 323.3881 4.776614 323.8702 5.044430 324.3523 5.203296 324.8344 5.103119 325.3165 4.967674 325.7986 4.928480 326.2808 5.216642 326.7629 5.341509 327.2450 5.154111 327.7271 4.749732 328.2092 4.505012 328.6913 4.583224 329.1735 4.680278 329.6556 4.670626 330.1377 4.455410 330.6198 4.323778 331.1019 4.335142 331.5840 4.413384 332.0662 4.418526 332.5483 4.286986 333.0304 4.183610 333.5125 4.174409 333.9946 4.287065 334.4767 4.341599 334.9589 4.307520 335.4410 4.244485 335.9231 4.234532 336.4052 4.307682 336.8873 4.353158 337.3694 4.329954 337.8516 4.244493 338.3336 4.205339 338.8158 4.212754 339.2979 4.266560 339.7800 4.410732 340.2621 4.673930 340.7442 4.791293 341.2263 4.680789 341.7085 4.416677 342.1906 4.262704 342.6727 4.233930 343.1548 4.193847 343.6369 4.026697 344.1190 3.748009 344.6012 3.535857 345.0833 3.411707 345.5654 3.333117 346.0475 3.277846 346.5296 3.245044 347.0117 3.157803 347.4939 2.913688 347.9760 2.577791 348.4581 2.383874 348.9402 2.363126 349.4223 2.376585 349.9044 2.255498 350.3866 2.033469 350.8687 1.824277 351.3508 1.656049 351.8329 1.534844 352.3150 1.497680 352.7971 1.541347 353.2793 1.564903 353.7614 1.489894 354.2435 1.341875 354.7256 1.153076 355.2077 0.8843870 355.6898 0.6440950 356.1720 0.5638130 356.6541 0.6057310 357.1362 0.6182430 357.6183 0.4862970 358.1004 0.2975300 358.5826 0.1262230 359.0647 2.2949999E-02 359.5468 0.1373620 360.0289 0.2086150 360.5110 0.2422180 360.9931 0.2504700 361.4753 0.1803570 361.9574 0.1300970 362.4395 0.1669650 362.9216 0.3147090 363.4037 0.4412570 363.8858 0.5149370 364.3680 0.5417030 364.8501 0.5269490 365.3322 0.4020500 365.8143 0.3077330 366.2964 0.3095830 366.7785 0.4041350 367.2607 0.4284020 367.7428 0.3058630 368.2249 0.1487830 368.7070 2.3185000E-02 369.1891 0.1151520 369.6712 0.1581290 370.1534 2.8558001E-02 370.6355 0.2007670 371.1176 0.2944500 371.5997 0.1427690 372.0818 1.9090000E-03 372.5639 1.6563000E-02 373.0461 0.1884210 373.5282 0.2144370 374.0103 1.7577000E-02 374.4924 0.3540840 374.9745 0.5567890 375.4566 0.5942180 375.9388 0.6004150 376.4209 0.6070600 376.9030 0.6145630 377.3851 0.6170270 377.8672 0.6051620 378.3493 0.6178730 378.8315 0.7318230 379.3136 0.9519200 379.7957 1.051581 380.2778 0.9580870 380.7599 0.7518740 381.2420 0.6339920 381.7242 0.6061260 382.2063 0.5641160 382.6884 0.3926500 383.1705 0.1449870 383.6526 2.0934001E-02 384.1347 5.2618001E-02 384.6169 0.1543430 385.0990 0.2475740 385.5811 0.3273590 386.0632 0.3726540 386.5453 0.3804630 387.0274 0.3453860 387.5096 0.2226960 387.9917 1.4684000E-02 388.4738 0.1467400 388.9559 0.1383430 389.4380 2.5125001E-02 389.9201 0.1132480 390.4023 0.2942630 390.8844 0.4426310 391.3665 0.4701700 391.8486 0.4122700 392.3307 0.3974520 392.8128 0.6117850 393.2950 0.8082990 393.7771 0.7900580 394.2592 0.4225300 394.7413 0.1188720 395.2234 7.4049003E-02 395.7055 0.1646140 396.1877 0.1997540 396.6698 4.9555998E-02 397.1519 7.8300998E-02 397.6340 9.6427001E-02 398.1161 1.7310999E-02 398.5982 6.2729001E-02 399.0804 4.5379002E-02 399.5625 0.1825080 400.0446 0.2573980 400.5267 0.2071210 401.0088 0.1892350 401.4909 0.2550150 401.9731 0.3665200 402.4552 0.3540230 402.9373 0.1295870 403.4194 7.5567998E-02 403.9015 0.1327580 404.3836 1.5553000E-02 404.8658 7.9631001E-02 405.3479 4.0929001E-02 405.8300 5.7326000E-02 406.3121 0.1590700 406.7942 0.2654910 407.2763 0.3664690 407.7585 0.4599700 408.2406 0.5456640 408.7227 0.6186540 409.2048 0.6780070 409.6869 0.7291140 410.1690 0.7654830 410.6512 0.7935060 411.1333 0.8525290 411.6154 0.7346900 412.0975 1.041388 412.5796 1.224920 413.0617 1.291905 413.5439 0.8926800 414.0260 1.094743 414.5081 1.056030 414.9902 1.007601 415.4723 1.294348 415.9544 0.9619950 416.4366 1.241955 416.9187 1.270870 417.4008 1.405194 417.8829 1.292640 418.3650 1.253045 418.8471 1.455730 419.3293 1.528655 419.8114 1.393655 420.2935 1.534258 420.7756 1.169819 421.2577 1.232917 421.7398 1.479402 422.2220 1.332007 422.7041 1.455626 423.1862 1.484572 423.6683 1.052672 424.1504 1.191553 424.6325 1.102436 425.1147 0.9422930 425.5968 0.6965780 426.0789 0.5941700 426.5610 0.6855200 427.0431 0.8682170 427.5252 1.066953 428.0074 1.314158 428.4895 1.478307 428.9716 1.537733 429.4537 1.530016 429.9358 1.500297 430.4179 1.409858 430.9001 1.387953 431.3822 1.555061 431.8643 1.929441 432.3464 2.217596 432.8285 2.395517 433.3106 2.549946 433.7928 2.797792 434.2749 3.128523 434.7570 3.456286 435.2391 3.767538 435.7212 4.049440 436.2033 4.233960 436.6855 4.334107 437.1676 4.497373 437.6497 4.905771 438.1318 5.421912 438.6139 5.817289 439.0960 6.024858 439.5782 6.223444 440.0603 6.578983 440.5424 7.030278 441.0245 7.456743 441.5066 7.796356 441.9887 8.109586 442.4709 8.459438 442.9530 8.841745 443.4351 9.124396 443.9172 9.160472 444.3993 9.132527 444.8814 9.173009 445.3636 9.368965 445.8457 9.546949 446.3278 9.659320 446.8099 9.737432 447.2920 9.848618 447.7741 9.988469 448.2563 10.16128 448.7384 10.37800 449.2205 10.65154 449.7026 10.88332 450.1847 11.05958 450.6668 11.20884 451.1490 11.35062 451.6311 11.47881 452.1132 11.63138 452.5953 11.83350 453.0774 12.05026 453.5595 12.16055 454.0417 12.14569 454.5238 12.20417 455.0059 12.53541 455.4880 13.06003 455.9701 13.33959 456.4522 13.33130 456.9344 13.24015 457.4165 13.29718 457.8986 13.44974 458.3807 13.55203 458.8628 13.56273 459.3449 13.48826 459.8271 13.26122 460.3092 12.93524 460.7913 12.72037 461.2734 12.84248 461.7555 13.04804 462.2376 13.11878 462.7198 13.00061 463.2019 12.85474 463.6840 12.71309 464.1661 12.59835 464.6482 12.53893 465.1303 12.55008 465.6125 12.60858 466.0946 12.71530 466.5767 12.86819 467.0588 13.04510 467.5409 13.26745 468.0230 13.49313 468.5052 13.69044 468.9873 13.79160 469.4694 14.05022 469.9515 14.57204 470.4336 15.15878 470.9157 15.49573 471.3979 15.47414 471.8800 15.57805 472.3621 15.97206 472.8442 16.58397 473.3263 17.04153 473.8084 17.31317 474.2906 17.67501 474.7727 18.40761 475.2548 19.42654 475.7369 20.32767 476.2190 21.06884 476.7011 21.70292 477.1833 22.21337 477.6654 22.66744 478.1475 23.25231 478.6296 24.22583 479.1117 25.24260 479.5938 25.85808 480.0760 26.14271 480.5581 26.54573 481.0402 27.47702 481.5223 28.54782 482.0044 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