#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:59:13 +0300 (Thu, 26 Apr 2018) $ #$Revision: 573 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000117.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_1000117 loop_ _publ_author_name 'Keller, P.' 'Lissner, F.' 'Schleid, T.' _publ_section_title ; The crystal structures of zincroselite and gaitite: Two natural polymorphs of Ca2Zn[AsO4]2*2H2O from Tsumeb, Namibia Locality: Tsumeb, Namibia ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 353 _journal_page_last 359 _journal_paper_doi 10.1127/0935-1221/2004/0016-0353 _journal_volume 16 _journal_year 2004 _chemical_compound_source R100192 _chemical_formula_sum 'As2 Ca2 H4 Mg0.14 O10 Zn0.86' _chemical_name_mineral Zincroselite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 107.69 _cell_angle_gamma 90 _cell_length_a 5.827 _cell_length_b 12.899 _cell_length_c 5.646 _cell_volume 404.301 _exptl_crystal_density_diffrn 3.727 _cod_original_formula_sum 'Ca2 (Zn.86 Mg.14) As2 O10 H4' _cod_database_code 9005671 _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 R100192.rod _rod_data_source.block 3500000 _rod_database.code 1000117 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 9005671 COD http://www.crystallography.net/cod/9005671.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 130.1390 0.0000000E+00 130.6211 2.251740 131.1032 4.483551 131.5854 5.932007 132.0675 3.790131 132.5496 0.8425600 133.0317 0.7606810 133.5138 1.220154 133.9959 1.089966 134.4781 0.2977290 134.9602 0.9183960 135.4423 1.974121 135.9244 3.431580 136.4065 6.100281 136.8886 10.59344 137.3708 16.78888 137.8529 22.63226 138.3350 27.53381 138.8171 32.64240 139.2992 38.24500 139.7813 44.28235 140.2635 50.74640 140.7456 57.80096 141.2277 65.76990 141.7098 70.93530 142.1919 71.36829 142.6740 71.23016 143.1561 72.70386 143.6383 75.94067 144.1204 79.76282 144.6025 82.91431 145.0846 85.20801 145.5667 88.32971 146.0488 92.60492 146.5310 97.60950 147.0131 102.9177 147.4952 108.4678 147.9773 114.3139 148.4594 120.5557 148.9415 127.1340 149.4237 134.3429 149.9058 142.1498 150.3879 150.6543 150.8700 160.0432 151.3521 170.6189 151.8342 181.9542 152.3164 193.6946 152.7985 205.7797 153.2806 218.1988 153.7627 230.5939 154.2448 242.9576 154.7269 256.5574 155.2091 271.8903 155.6912 288.3600 156.1733 305.6414 156.6554 323.7866 157.1375 342.9307 157.6196 363.8177 158.1018 387.8078 158.5839 409.4214 159.0660 428.4464 159.5481 445.3650 160.0302 460.3224 160.5123 473.3630 160.9945 484.4246 161.4766 493.4038 161.9587 501.0848 162.4408 504.9510 162.9229 503.1001 163.4050 498.7117 163.8871 494.2570 164.3693 490.6838 164.8514 488.0032 165.3335 486.2911 165.8156 485.2233 166.2977 485.5935 166.7798 487.4609 167.2620 490.8201 167.7441 495.5187 168.2262 501.3588 168.7083 508.8064 169.1904 519.3242 169.6725 533.4045 170.1547 548.6666 170.6368 564.5804 171.1189 581.0034 171.6010 597.3263 172.0831 612.8860 172.5652 628.5411 173.0474 646.0961 173.5295 666.0965 174.0116 686.8453 174.4937 707.3476 174.9758 727.6503 175.4579 747.0752 175.9401 764.2924 176.4222 781.0924 176.9043 799.3067 177.3864 819.5422 177.8685 840.5980 178.3506 861.1813 178.8328 881.2838 179.3149 901.0546 179.7970 921.1230 180.2791 940.7441 180.7612 959.1190 181.2433 976.1032 181.7255 991.6956 182.2076 1006.193 182.6897 1020.765 183.1718 1031.587 183.6539 1038.378 184.1360 1041.669 184.6181 1041.769 185.1003 1038.788 185.5824 1032.977 186.0645 1025.287 186.5466 1015.257 187.0287 1003.489 187.5108 990.6222 187.9930 975.8646 188.4751 958.5013 188.9572 938.0322 189.4393 914.8709 189.9214 891.4012 190.4035 869.6324 190.8857 845.4570 191.3678 818.5726 191.8499 788.9210 192.3320 756.2029 192.8141 719.9726 193.2962 680.4893 193.7784 639.5319 194.2605 595.1618 194.7426 551.9581 195.2247 510.9699 195.7068 472.1545 196.1889 435.0179 196.6711 399.1298 197.1532 364.9050 197.6353 333.4927 198.1174 304.0206 198.5995 277.6173 199.0816 255.3946 199.5638 236.9134 200.0459 219.9420 200.5280 203.1476 201.0101 187.1282 201.4922 173.2122 201.9743 161.7048 202.4565 151.6573 202.9386 142.6594 203.4207 134.7787 203.9028 127.3802 204.3849 119.9990 204.8670 112.9275 205.3492 106.8009 205.8313 102.1461 206.3134 98.09027 206.7955 93.66791 207.2776 88.82867 207.7597 83.89319 208.2419 78.71545 208.7240 73.61102 209.2061 68.96976 209.6882 64.95804 210.1703 61.36130 210.6524 57.82913 211.1346 54.38580 211.6167 51.00714 212.0988 47.79199 212.5809 44.60092 213.0630 41.32428 213.5451 37.96841 214.0273 34.39621 214.5094 30.09882 214.9915 23.91644 215.4736 19.22113 215.9557 17.57550 216.4378 17.05450 216.9200 15.60971 217.4021 12.31647 217.8842 7.996185 218.3663 4.978485 218.8484 3.894623 219.3305 3.391235 219.8127 3.848297 220.2948 4.525940 220.7769 4.596619 221.2590 3.683319 221.7411 2.134918 222.2232 0.9743350 222.7054 0.2400210 223.1875 7.0343003E-02 223.6696 0.2563480 224.1517 0.9248350 224.6338 1.654388 225.1159 2.322357 225.5980 2.902222 226.0802 3.311798 226.5623 3.176300 227.0444 3.318848 227.5265 4.174408 228.0086 5.235413 228.4907 5.716827 228.9729 5.254517 229.4550 4.352325 229.9371 4.359070 230.4192 5.769958 230.9013 7.239014 231.3834 8.394470 231.8656 9.525055 232.3477 11.12314 232.8298 13.41913 233.3119 16.09113 233.7940 18.50171 234.2761 20.74518 234.7583 22.60297 235.2404 23.67212 235.7225 24.36639 236.2046 25.43369 236.6867 27.16245 237.1688 29.25403 237.6510 31.30661 238.1331 33.38629 238.6152 35.16061 239.0973 36.20612 239.5794 36.88437 240.0615 38.14566 240.5437 40.56931 241.0258 42.95789 241.5079 43.64087 241.9900 42.70584 242.4721 41.35229 242.9542 40.31570 243.4364 39.24579 243.9185 37.04160 244.4006 33.01059 244.8827 28.69461 245.3648 25.80377 245.8469 24.15033 246.3290 22.44293 246.8112 20.15540 247.2933 17.35251 247.7754 14.05536 248.2575 9.954254 248.7396 5.898621 249.2217 2.325806 249.7039 0.7456670 250.1860 3.116180 250.6681 4.177551 251.1502 4.360992 251.6323 5.410461 252.1144 7.974274 252.5966 10.45773 253.0787 12.03198 253.5608 12.84622 254.0429 13.22092 254.5250 13.18387 255.0071 12.83426 255.4893 12.59998 255.9714 12.70792 256.4535 12.53412 256.9356 11.49750 257.4177 10.08377 257.8998 9.161896 258.3820 9.488800 258.8641 10.52209 259.3462 10.23517 259.8283 7.739349 260.3104 5.330566 260.7925 4.053406 261.2747 3.214142 261.7568 1.977539 262.2389 2.1240000E-02 262.7210 2.777496 263.2031 6.479370 263.6852 12.13736 264.1674 16.99063 264.6495 19.58014 265.1316 21.48520 265.6137 24.58694 266.0958 29.76181 266.5779 35.89447 267.0601 40.24091 267.5422 41.68463 268.0243 43.22882 268.5064 44.72498 268.9885 46.79877 269.4706 50.16220 269.9528 55.03867 270.4349 60.80377 270.9170 66.27783 271.3991 71.13446 271.8812 76.28857 272.3633 81.25674 272.8455 86.80737 273.3276 93.50504 273.8097 101.4940 274.2918 110.4911 274.7739 120.1038 275.2560 130.4216 275.7382 141.2692 276.2202 152.5159 276.7024 164.2696 277.1845 176.5154 277.6666 189.3501 278.1487 203.0319 278.6308 218.0566 279.1129 235.0057 279.5951 251.1428 280.0772 265.5080 280.5593 280.0546 281.0414 296.5280 281.5235 314.4794 282.0056 331.8086 282.4878 346.4497 282.9699 358.2123 283.4520 369.0411 283.9341 380.4564 284.4162 389.7401 284.8983 395.2633 285.3805 397.6330 285.8626 398.3548 286.3447 398.3438 286.8268 397.6351 287.3089 398.6310 287.7910 402.4322 288.2732 406.6171 288.7553 409.7920 289.2374 412.8819 289.7195 417.5580 290.2016 424.8078 290.6837 434.4482 291.1659 445.9028 291.6480 460.0862 292.1301 474.9062 292.6122 490.0659 293.0943 505.6561 293.5764 521.7875 294.0586 538.5867 294.5407 556.0122 295.0228 574.0474 295.5049 594.7777 295.9870 613.5328 296.4691 629.9355 296.9513 644.3779 297.4334 658.0021 297.9155 671.0081 298.3976 681.5046 298.8797 686.3422 299.3618 684.5675 299.8440 677.3968 300.3261 663.9629 300.8082 645.9190 301.2903 623.4849 301.7724 597.1488 302.2545 568.7127 302.7367 540.0600 303.2188 511.4073 303.7009 481.7756 304.1830 448.6515 304.6651 416.5162 305.1472 387.8573 305.6294 362.8439 306.1115 340.6158 306.5936 320.6304 307.0757 302.8918 307.5578 286.0529 308.0399 269.6302 308.5221 254.4275 309.0042 241.0376 309.4863 229.1542 309.9684 218.2349 310.4505 208.0537 310.9326 198.6436 311.4148 190.2583 311.8969 182.6063 312.3790 176.1552 312.8611 171.1523 313.3432 167.4275 313.8253 164.7434 314.3075 163.0564 314.7896 162.2736 315.2717 162.0781 315.7538 162.5503 316.2359 163.3647 316.7180 164.4480 317.2001 165.9859 317.6823 168.2604 318.1644 171.2657 318.6465 174.6893 319.1286 178.1510 319.6107 181.2834 320.0928 185.5597 320.5750 191.4903 321.0571 198.1288 321.5392 204.9614 322.0213 211.7697 322.5034 218.4183 322.9855 224.6441 323.4677 230.3445 323.9498 236.4865 324.4319 242.8669 324.9140 249.8394 325.3961 257.5721 325.8782 265.9679 326.3604 274.9883 326.8425 284.7105 327.3246 295.1228 327.8067 305.8218 328.2888 316.0340 328.7709 327.3676 329.2531 340.8674 329.7352 355.6286 330.2173 370.0953 330.6994 383.5014 331.1815 396.4144 331.6636 410.4922 332.1458 426.8861 332.6279 443.0833 333.1100 459.6625 333.5921 475.6050 334.0742 489.9301 334.5563 502.2745 335.0385 513.2874 335.5206 524.0084 336.0027 535.8528 336.4848 543.1954 336.9669 544.8309 337.4490 543.5362 337.9312 541.0198 338.4133 537.4017 338.8954 531.8363 339.3775 523.3800 339.8596 511.7785 340.3417 500.1585 340.8239 488.3040 341.3060 476.6764 341.7881 464.8449 342.2702 453.3640 342.7523 443.3107 343.2344 435.3766 343.7166 429.4117 344.1987 424.7918 344.6808 422.1967 345.1629 420.3287 345.6450 419.0048 346.1271 418.4087 346.6093 418.8140 347.0914 420.3054 347.5735 422.6864 348.0556 425.6712 348.5377 430.1353 349.0198 433.6086 349.5020 435.5150 349.9841 437.0199 350.4662 439.1759 350.9483 441.9150 351.4304 444.1806 351.9125 444.8385 352.3947 443.7948 352.8768 441.7502 353.3589 439.7620 353.8410 435.7603 354.3231 428.7270 354.8052 419.0863 355.2874 407.6876 355.7695 395.0487 356.2516 381.2488 356.7337 366.4102 357.2158 350.1100 357.6979 333.2169 358.1800 315.9491 358.6621 298.1801 359.1443 279.5958 359.6264 259.9873 360.1085 240.2646 360.5906 221.9108 361.0727 205.2421 361.5548 189.1585 362.0370 173.2917 362.5191 158.1504 363.0012 144.1969 363.4833 131.3143 363.9654 119.1873 364.4475 107.3315 364.9297 95.69086 365.4118 85.25729 365.8939 76.43842 366.3760 68.52286 366.8581 61.22519 367.3402 54.60428 367.8224 48.90723 368.3045 44.61160 368.7866 41.11606 369.2687 36.38608 369.7508 29.46072 370.2329 23.48694 370.7151 19.89417 371.1972 17.50250 371.6793 15.29776 372.1614 13.05759 372.6435 10.65768 373.1256 7.901337 373.6078 4.769104 374.0899 1.632019 374.5720 1.811127 375.0541 4.861511 375.5362 6.969116 376.0183 8.183868 376.5005 9.013947 376.9826 9.764893 377.4647 10.40244 377.9468 10.78415 378.4289 10.84638 378.9110 10.77881 379.3932 10.80267 379.8753 10.79288 380.3574 10.45959 380.8395 9.557617 381.3216 8.436401 381.8037 7.659088 382.2859 7.240570 382.7680 6.344086 383.2501 4.197906 383.7322 1.624908 384.2143 3.5216998E-02 384.6964 0.5345150 385.1786 0.9013370 385.6607 1.518250 386.1428 2.442993 386.6249 3.999817 387.1070 6.476074 387.5891 8.992401 388.0713 10.36548 388.5534 10.71368 389.0355 11.16840 389.5176 12.23993 389.9997 13.34634 390.4818 13.68271 390.9640 13.27634 391.4461 13.12137 391.9282 13.81183 392.4103 15.36163 392.8924 17.54428 393.3745 20.35846 393.8567 23.73642 394.3388 27.85849 394.8209 32.49976 395.3030 37.10461 395.7851 41.47104 396.2672 45.93893 396.7494 51.17920 397.2315 57.37259 397.7136 63.94116 398.1957 71.63190 398.6778 79.22498 399.1599 85.34451 399.6420 90.09421 400.1241 95.07608 400.6063 101.8588 401.0884 110.5609 401.5705 117.7847 402.0526 122.6023 402.5347 127.2162 403.0168 132.2102 403.4990 137.4752 403.9811 142.8159 404.4632 148.1292 404.9453 153.2747 405.4274 157.8598 405.9095 161.4526 406.3917 165.1566 406.8738 168.6326 407.3559 172.4712 407.8380 177.2470 408.3201 182.9282 408.8022 188.9363 409.2844 194.7325 409.7665 200.2580 410.2486 206.1388 410.7307 212.3784 411.2128 218.9948 411.6949 226.1357 412.1771 233.6134 412.6592 241.2673 413.1413 249.1030 413.6234 256.7775 414.1055 263.5406 414.5876 269.3136 415.0698 274.4872 415.5519 279.3339 416.0340 283.4638 416.5161 286.5910 416.9982 288.6853 417.4803 289.7686 417.9625 289.8431 418.4446 288.9265 418.9267 287.2062 419.4088 285.0555 419.8909 281.3885 420.3730 274.9156 420.8552 266.6010 421.3373 258.3538 421.8194 250.8136 422.3015 243.6212 422.7836 236.4359 423.2657 229.2700 423.7479 221.9770 424.2300 214.4102 424.7121 206.7824 425.1942 199.4501 425.6763 192.5569 426.1584 185.3467 426.6406 176.9995 427.1227 168.2520 427.6048 160.5151 428.0869 154.0090 428.5690 147.9069 429.0511 141.4544 429.5333 134.6605 430.0154 128.3957 430.4975 122.9149 430.9796 117.7137 431.4617 112.4112 431.9438 107.1805 432.4260 102.2585 432.9081 97.70612 433.3902 93.77417 433.8723 91.14627 434.3544 91.41623 434.8365 90.39343 435.3187 86.40652 435.8008 82.11969 436.2829 80.08102 436.7650 80.34286 437.2471 80.94006 437.7292 79.87854 438.2114 77.03400 438.6935 75.42197 439.1756 76.08545 439.6577 76.94083 440.1398 77.39554 440.6219 77.77841 441.1040 78.68835 441.5862 80.41177 442.0683 82.64581 442.5504 84.62964 443.0325 85.94827 443.5146 87.84418 443.9967 90.73413 444.4789 94.13873 444.9610 97.80740 445.4431 101.6456 445.9252 105.7038 446.4073 110.0177 446.8894 114.6965 447.3716 120.0303 447.8537 126.4355 448.3358 132.3514 448.8179 137.6067 449.3000 141.7094 449.7821 143.9175 450.2643 143.9622 450.7464 142.9857 451.2285 142.1869 451.7106 141.2875 452.1927 138.8724 452.6748 134.6388 453.1570 128.8124 453.6391 120.9221 454.1212 111.4073 454.6033 102.0435 455.0854 93.25528 455.5675 84.86420 456.0497 76.44620 456.5318 68.09720 457.0139 60.39636 457.4960 53.61395 457.9781 47.77545 458.4602 42.97443 458.9424 39.21912 459.4245 36.23947 459.9066 34.38171 460.3887 33.20901 460.8708 32.10693 461.3529 30.92917 461.8351 30.04602 462.3172 29.91214 462.7993 30.58023 463.2814 31.12897 463.7635 31.50461 464.2456 31.90152 464.7278 32.09894 465.2099 32.34259 465.6920 32.90720 466.1741 33.90848 466.6562 35.38037 467.1383 37.54895 467.6205 40.91251 468.1026 43.45206 468.5847 44.24066 469.0668 44.97455 469.5489 46.56146 470.0310 48.75082 470.5132 50.65955 470.9953 51.57065 471.4774 52.00516 471.9595 53.60236 472.4416 56.94672 472.9237 59.29697 473.4059 58.83438 473.8880 57.42963 474.3701 56.65738 474.8522 56.69901 475.3343 56.99380 475.8164 57.74265 476.2986 58.43884 476.7807 57.51584 477.2628 54.53226 477.7449 51.41129 478.2270 49.78552 478.7091 49.23782 479.1913 47.96777 479.6734 45.27344 480.1555 42.52090 480.6376 40.51797 481.1197 38.95560 481.6018 37.15848 482.0839 34.89981 482.5660 32.43729 483.0482 30.07797 483.5303 27.79810 484.0124 25.80759 484.4945 24.40451 484.9766 23.00281 485.4587 21.13162 485.9409 18.99457 486.4230 17.15286 486.9051 15.92743 487.3872 15.09610 487.8693 14.05676 488.3514 12.83160 488.8336 11.29272 489.3157 8.739594 489.7978 6.474487 490.2799 5.641388 490.7620 6.067017 491.2441 6.574493 491.7263 6.227020 492.2084 5.184692 492.6905 4.215302 493.1726 3.380432 493.6547 2.481842 494.1368 1.082855 494.6190 0.2361450 495.1011 0.7531430 495.5832 0.2616270 496.0653 0.3798830 496.5474 0.5021060 497.0295 0.2609250 497.5117 0.2220760 497.9938 0.5704350 498.4759 0.6589050 498.9580 0.3605350 499.4401 2.191437 499.9222 3.211578 500.4044 2.540771 500.8865 1.854126 501.3686 2.284882 501.8507 3.293884 502.3328 3.658691 502.8149 2.940033 503.2971 1.912628 503.7792 1.705261 504.2613 2.653931 504.7434 3.239197 505.2255 3.569763 505.7076 3.474152 506.1898 2.478485 506.6719 1.035522 507.1540 1.9623000E-02 507.6361 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