#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:43:47 +0300 (Thu, 07 Jun 2018) $ #$Revision: 962 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100030.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_8100030 loop_ _publ_author_name 'Venetopoulos, C. C.' 'Rentzeperis, P. J.' _publ_section_title ; Redetermination of the crystal structure of clinohedrite, CaZnSiO4*H2O ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 377 _journal_page_last 392 _journal_volume 144 _journal_year 1976 _chemical_compound_source R120105 _chemical_formula_sum 'Ca H2 O5 Si Zn' _chemical_name_mineral Clinohedrite _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 103.26 _cell_angle_gamma 90 _cell_length_a 5.090 _cell_length_b 15.829 _cell_length_c 5.386 _cell_volume 422.379 _exptl_crystal_density_diffrn 3.390 _cod_original_formula_sum 'Ca Zn Si O5 H2' _cod_database_code 9008260 _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 R120105.rod _rod_data_source.block 3500000 _rod_database.code 8100030 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 9008260 COD http://www.crystallography.net/cod/9008260.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 193.9810 0.0000000E+00 194.4631 0.3392330 194.9452 3.402710 195.4273 4.117920 195.9094 0.2386470 196.3915 1.585083 196.8737 3.0884000E-02 197.3558 3.879639 197.8379 6.286743 198.3200 7.059326 198.8021 6.995728 199.2842 6.337646 199.7664 5.010376 200.2485 4.675659 200.7306 5.996704 201.2127 8.615723 201.6948 10.49902 202.1769 11.44910 202.6591 12.38660 203.1412 14.32129 203.6233 17.46387 204.1054 20.13708 204.5875 21.74524 205.0696 22.46155 205.5518 23.84253 206.0339 25.80957 206.5160 28.50232 206.9981 32.24805 207.4802 37.16638 207.9623 42.11169 208.4445 46.49854 208.9266 50.41785 209.4087 55.96680 209.8908 63.44092 210.3729 71.97961 210.8550 80.66211 211.3372 89.21155 211.8193 98.45154 212.3014 108.5282 212.7835 119.3265 213.2656 131.2260 213.7477 144.1554 214.2299 158.3097 214.7120 173.6444 215.1941 190.1901 215.6762 208.1327 216.1583 227.7628 216.6404 248.8970 217.1226 271.2367 217.6047 295.2289 218.0868 319.8839 218.5689 345.4880 219.0510 375.3976 219.5331 398.9299 220.0153 415.2726 220.4974 425.1592 220.9795 419.8737 221.4616 394.6434 221.9437 359.5153 222.4258 325.3530 222.9080 290.7283 223.3901 260.5052 223.8722 236.4528 224.3543 218.4106 224.8364 205.3162 225.3185 198.3033 225.8007 195.1991 226.2828 193.2845 226.7649 192.1571 227.2470 192.9603 227.7291 196.6005 228.2112 203.7769 228.6934 208.8600 229.1755 212.3090 229.6576 213.2841 230.1397 210.3582 230.6218 201.8842 231.1039 192.4834 231.5861 183.1140 232.0682 173.5013 232.5503 165.3215 233.0324 159.1199 233.5145 153.9873 233.9966 148.6176 234.4788 142.3492 234.9609 137.1622 235.4430 133.6696 235.9251 132.0382 236.4072 130.9843 236.8893 130.8804 237.3715 131.0148 237.8536 130.5336 238.3357 129.4216 238.8178 127.6318 239.2999 124.8541 239.7820 120.8357 240.2642 117.6283 240.7463 115.2297 241.2284 113.5734 241.7105 112.3878 242.1926 110.6722 242.6747 111.1854 243.1569 115.0326 243.6390 122.6783 244.1211 129.9775 244.6032 137.1317 245.0853 143.8281 245.5674 149.5983 246.0496 153.8351 246.5317 158.3800 247.0138 164.2688 247.4959 172.1295 247.9780 177.7358 248.4601 180.0176 248.9423 180.8990 249.4244 182.9889 249.9065 187.0469 250.3886 191.1912 250.8707 194.9690 251.3528 198.4106 251.8350 202.2234 252.3171 206.9265 252.7992 212.4607 253.2813 218.7689 253.7634 225.7113 254.2455 233.5118 254.7277 242.6771 255.2098 253.2400 255.6919 262.4231 256.1740 270.1626 256.6561 276.5293 257.1382 281.7607 257.6204 286.8259 258.1025 288.4189 258.5846 285.3970 259.0667 277.9363 259.5488 269.3362 260.0309 258.9520 260.5131 248.6135 260.9952 240.1658 261.4773 234.0826 261.9594 228.4656 262.4415 222.9863 262.9236 217.6964 263.4058 213.6616 263.8879 211.7428 264.3700 209.6249 264.8521 205.8226 265.3342 200.8674 265.8163 192.4220 266.2985 179.6003 266.7806 163.0358 267.2627 145.5634 267.7448 126.7982 268.2269 108.2982 268.7090 90.82581 269.1912 73.78406 269.6733 59.37683 270.1554 48.00732 270.6375 39.23682 271.1196 31.63843 271.6017 25.38672 272.0839 20.34497 272.5660 16.72620 273.0481 14.72742 273.5302 12.21057 274.0123 8.710571 274.4944 4.902588 274.9766 2.758179 275.4587 2.551880 275.9408 2.988647 276.4229 3.302490 276.9050 3.441772 277.3871 3.789185 277.8693 4.399048 278.3514 5.144775 278.8335 5.532837 279.3156 5.455688 279.7977 5.946045 280.2798 7.805298 280.7620 11.01318 281.2441 13.85046 281.7262 15.97278 282.2083 18.15417 282.6904 21.80151 283.1725 26.94983 283.6547 32.83618 284.1368 39.33264 284.6189 46.31885 285.1010 53.23926 285.5831 60.09851 286.0652 66.82971 286.5474 73.43677 287.0295 79.91174 287.5116 85.93762 287.9937 91.57239 288.4758 96.75891 288.9579 101.0671 289.4401 104.7340 289.9222 106.7656 290.4043 105.4219 290.8864 101.0105 291.3685 95.93188 291.8506 91.10852 292.3328 86.30066 292.8149 80.93311 293.2970 74.97778 293.7791 68.54761 294.2612 61.42676 294.7433 53.84998 295.2255 46.84241 295.7076 40.80383 296.1897 35.54651 296.6718 31.17017 297.1539 27.66089 297.6360 23.93848 298.1182 18.67822 298.6003 12.49890 299.0824 6.767700 299.5645 1.541382 300.0466 2.728149 300.5287 5.112183 301.0109 5.775513 301.4930 5.899048 301.9751 6.422729 302.4572 6.953125 302.9393 6.724243 303.4214 5.215698 303.9036 3.506836 304.3857 2.850952 304.8678 3.011475 305.3499 3.117432 305.8320 2.698853 306.3141 1.895508 306.7963 1.009766 307.2784 0.2490230 307.7605 1.124878 308.2426 4.345581 308.7247 8.698730 309.2068 12.47888 309.6890 13.97888 310.1711 14.96655 310.6532 16.82788 311.1353 19.69080 311.6174 23.35706 312.0995 28.14001 312.5817 33.50513 313.0638 38.67456 313.5459 43.36743 314.0280 47.79712 314.5101 52.82544 314.9922 58.67346 315.4744 62.18213 315.9565 60.89429 316.4386 56.76318 316.9207 52.03577 317.4028 47.90344 317.8849 42.92444 318.3671 35.78101 318.8492 26.59485 319.3313 18.66772 319.8134 13.26965 320.2955 9.462158 320.7776 6.537720 321.2598 4.138672 321.7419 2.734619 322.2240 2.943726 322.7061 4.422974 323.1882 5.475952 323.6703 5.971191 324.1525 5.784058 324.6346 4.797729 325.1167 2.001587 325.5988 0.2299800 326.0809 1.836914 326.5630 2.734375 327.0452 2.692993 327.5273 0.1336670 328.0094 2.343628 328.4915 2.506470 328.9736 1.030518 329.4557 2.905884 329.9379 1.923218 330.4200 0.3420410 330.9021 1.327515 331.3842 0.2210690 331.8663 1.124146 332.3484 2.390015 332.8306 3.680420 333.3127 4.327393 333.7948 4.307739 334.2769 3.685425 334.7590 2.460083 335.2411 0.3162840 335.7233 1.818970 336.2054 3.903442 336.6875 5.935791 337.1696 7.016113 337.6517 6.593872 338.1339 6.336792 338.6160 8.090820 339.0981 12.63110 339.5802 15.24182 340.0623 14.50525 340.5444 11.69409 341.0266 11.23438 341.5087 13.46423 341.9908 16.27014 342.4729 18.56824 342.9550 20.30872 343.4371 21.39087 343.9193 21.74609 344.4014 21.45776 344.8835 20.15149 345.3656 17.84338 345.8477 16.44446 346.3298 17.51733 346.8120 20.46558 347.2941 22.49170 347.7762 23.47693 348.2583 24.13831 348.7404 25.45679 349.2225 27.26233 349.7047 28.77979 350.1868 29.75513 350.6689 30.23865 351.1510 30.34827 351.6331 30.06787 352.1152 29.29346 352.5974 26.97180 353.0795 24.19434 353.5616 23.13684 354.0437 25.26953 354.5258 28.20886 355.0079 29.60413 355.4901 29.70349 355.9722 29.65991 356.4543 30.10620 356.9364 30.82446 357.4185 31.56860 357.9006 32.09290 358.3828 32.80762 358.8649 34.11816 359.3470 35.93164 359.8291 38.00000 360.3112 40.25134 360.7933 42.73523 361.2755 45.54126 361.7576 48.66980 362.2397 52.06946 362.7218 55.97278 363.2039 59.98950 363.6860 63.71301 364.1682 66.42566 364.6503 69.47656 365.1324 73.28210 365.6145 77.85791 366.0966 82.51782 366.5787 86.91882 367.0609 91.52820 367.5430 96.64832 368.0251 101.2625 368.5072 107.7366 368.9893 117.7181 369.4714 129.8611 369.9536 139.4395 370.4357 144.0438 370.9178 148.6710 371.3999 155.3309 371.8820 165.1439 372.3641 174.3593 372.8463 183.4061 373.3284 191.4412 373.8105 197.2050 374.2926 200.1182 374.7747 202.3242 375.2568 204.4926 375.7390 206.4933 376.2211 206.5890 376.7032 204.8817 377.1853 201.1824 377.6674 194.5490 378.1495 184.5858 378.6317 175.7418 379.1138 168.6455 379.5959 162.9435 380.0780 157.6156 380.5601 152.7092 381.0422 149.1241 381.5244 147.7026 382.0065 148.2855 382.4886 149.6863 382.9707 151.5934 383.4528 154.4102 383.9349 159.1080 384.4171 165.6084 384.8992 173.0173 385.3813 181.2986 385.8634 190.2955 386.3455 199.7614 386.8276 209.4480 387.3098 220.2061 387.7919 232.9919 388.2740 247.6245 388.7561 263.5879 389.2382 280.9814 389.7203 299.2059 390.2025 317.5627 390.6846 335.9993 391.1667 354.9987 391.6488 375.1753 392.1309 395.5265 392.6130 415.4644 393.0952 434.9900 393.5773 453.3210 394.0594 470.4293 394.5415 485.8729 395.0236 498.8318 395.5057 510.5291 395.9879 518.4563 396.4700 521.3732 396.9521 518.9141 397.4342 513.6431 397.9163 506.1902 398.3984 495.9570 398.8806 482.3519 399.3627 462.7516 399.8448 442.5930 400.3269 422.2637 400.8090 401.7593 401.2911 381.6515 401.7733 361.8164 402.2554 342.2229 402.7375 322.8945 403.2196 304.1809 403.7017 284.6783 404.1838 264.0664 404.6660 243.0312 405.1481 223.2272 405.6302 204.5557 406.1123 187.0983 406.5944 170.8545 407.0765 155.7758 407.5587 142.1278 408.0408 129.8746 408.5229 118.8566 409.0050 108.8512 409.4871 99.89783 409.9692 92.30615 410.4514 86.45947 410.9335 81.52478 411.4156 75.46191 411.8977 68.45093 412.3798 62.15186 412.8619 57.99487 413.3441 55.34351 413.8262 53.27417 414.3083 51.92480 414.7904 50.00928 415.2725 45.75879 415.7546 40.03955 416.2368 34.55151 416.7189 29.76843 417.2010 25.80261 417.6831 22.76404 418.1652 20.65979 418.6473 19.21704 419.1295 19.10059 419.6116 19.17578 420.0937 18.33252 420.5758 15.10999 421.0579 12.66321 421.5400 12.97998 422.0222 14.85461 422.5043 15.33838 422.9864 11.94324 423.4685 8.652222 423.9506 7.293091 424.4327 8.963135 424.9149 9.263184 425.3970 6.740234 425.8791 3.512451 426.3612 1.601440 426.8433 1.122803 427.3254 1.880493 427.8076 4.715942 428.2897 9.047241 428.7718 10.30566 429.2539 7.165161 429.7360 3.523193 430.2181 1.922485 430.7003 2.759521 431.1824 2.494507 431.6645 0.5375980 432.1466 1.768921 432.6287 1.712524 433.1108 0.7722170 433.5930 2.749512 434.0751 3.074707 434.5572 2.081909 435.0393 0.3363040 435.5214 2.179199 436.0035 3.984497 436.4857 2.986328 436.9678 0.2653810 437.4499 1.563843 437.9320 1.771118 438.4141 1.194214 438.8962 0.2033690 439.3784 0.9289550 439.8605 1.374146 440.3426 0.2746580 440.8247 1.405762 441.3068 2.969604 441.7889 4.330933 442.2711 5.491821 442.7532 7.147339 443.2353 8.297729 443.7174 7.905762 444.1995 3.653198 444.6816 5.7128999E-02 445.1638 2.092041 445.6459 2.588135 446.1280 2.287720 446.6101 3.9917000E-02 447.0922 2.039307 447.5743 2.519897 448.0565 0.4796140 448.5386 0.5678710 449.0207 7.7758998E-02 449.5028 1.069580 449.9849 1.732788 450.4670 1.794800 450.9492 1.678345 451.4313 1.385864 451.9134 0.9930420 452.3955 1.148682 452.8776 2.131958 453.3597 2.736694 453.8419 1.881836 454.3240 0.3814700 454.8061 2.417480 455.2882 4.172119 455.7703 5.431519 456.2524 5.549927 456.7346 4.699463 457.2167 4.082520 457.6988 4.941162 458.1809 6.045410 458.6630 4.724976 459.1451 1.170044 459.6273 2.142944 460.1094 2.702759 460.5915 2.059082 461.0736 2.307007 461.5557 4.327637 462.0378 6.417969 462.5200 7.360718 463.0021 7.623413 463.4842 8.069702 463.9663 8.886719 464.4484 10.14429 464.9305 12.25366 465.4127 15.33289 465.8948 17.43970 466.3769 17.14722 466.8590 16.35950 467.3411 16.43359 467.8232 16.79443 468.3054 19.01318 468.7875 24.46265 469.2696 31.51392 469.7517 35.93799 470.2338 36.00488 470.7159 36.57385 471.1981 39.72754 471.6802 45.61719 472.1623 49.79858 472.6444 51.79126 473.1265 53.21155 473.6086 55.57886 474.0908 58.87439 474.5729 62.33154 475.0550 66.03796 475.5371 69.44922 476.0192 71.50964 476.5013 72.28076 476.9835 72.29028 477.4656 71.61267 477.9477 70.42883 478.4298 69.23621 478.9119 68.06958 479.3940 66.06323 479.8762 62.13367 480.3583 57.07629 480.8404 51.94409 481.3225 47.09961 481.8046 42.17468 482.2867 36.51135 482.7689 30.63257 483.2510 25.83960 483.7331 23.62708 484.2152 21.68921 484.6973 19.17590 485.1794 16.06653 485.6616 12.52002 486.1437 7.215210 486.6258 2.221558 487.1079 0.9099120 487.5900 1.800781 488.0721 1.466187 488.5543 0.7104490 489.0364 3.822388 489.5185 5.124023 490.0006 4.015015 490.4827 2.652832 490.9648 2.049683 491.4470 2.064453 491.9291 1.675415 492.4112 0.7156980 492.8933 5.1270002E-03 493.3754 0.5506590 493.8575 2.146973 494.3397 3.875732 494.8218 5.724976 495.3039 7.423828 495.7860 8.178345 496.2681 8.337769 496.7502 9.078003 497.2324 11.54407 497.7145 14.60449 498.1966 16.82031 498.6787 18.13354 499.1608 20.71924 499.6429 27.27344 500.1251 34.78809 500.6072 40.70044 501.0893 42.59326 501.5714 45.20679 502.0535 49.96460 502.5356 56.08569 503.0178 61.87573 503.4999 67.68384 503.9820 73.00293 504.4641 77.71436 504.9462 81.71484 505.4283 85.79321 505.9105 90.70654 506.3926 94.49561 506.8747 95.85229 507.3568 94.70508 507.8389 91.45459 508.3210 85.61768 508.8032 78.68262 509.2853 73.07593 509.7674 68.75269 510.2495 65.19165 510.7316 62.40894 511.2137 60.07373 511.6959 57.35059 512.1780 54.25977 512.6601 51.28662 513.1422 48.81201 513.6243 46.75073 514.1064 45.10938 514.5886 44.04419 515.0707 43.06958 515.5528 41.90601 516.0349 40.55933 516.5170 39.19385 516.9991 36.49072 517.4813 35.25854 517.9634 37.66870 518.4455 43.12695 518.9276 46.55420 519.4097 45.55835 519.8918 43.96924 520.3740 43.24219 520.8561 43.57104 521.3382 44.12256 521.8203 45.12891 522.3024 46.01636 522.7845 45.94385 523.2667 44.62305 523.7488 43.84229 524.2309 44.20068 524.7130 45.04541 525.1951 44.66187 525.6772 43.07178 526.1594 41.33521 526.6415 40.49756 527.1236 39.87964 527.6057 37.54468 528.0878 33.44019 528.5699 29.59229 529.0521 28.25342 529.5342 28.05127 530.0163 27.11035 530.4984 24.52051 530.9805 21.91895 531.4626 20.20264 531.9448 19.11719 532.4269 18.16724 532.9090 16.78198 533.3911 15.87183 533.8732 15.97876 534.3553 17.13062 534.8375 17.71948 535.3196 17.19067 535.8017 16.52051 536.2838 16.25879 536.7659 16.63428 537.2480 16.61938 537.7302 15.98267 538.2123 15.21753 538.6944 14.97656 539.1765 15.26831 539.6586 16.21216 540.1407 18.05200 540.6229 20.41016 541.1050 22.44116 541.5871 24.16772 542.0692 25.49365 542.5513 25.93066 543.0334 26.18457 543.5156 27.24878 543.9977 29.21313 544.4798 31.92041 544.9619 35.21313 545.4440 39.16235 545.9261 43.88574 546.4083 49.62964 546.8904 55.74976 547.3725 61.79321 547.8546 67.95337 548.3367 74.82031 548.8188 82.53931 549.3010 90.86328 549.7831 100.3667 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