#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205024.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2205024_Fobs loop_ _publ_author_name 'Moncol, Jan' 'Gembicky, Milan' 'Coppens, Philip' _publ_section_title ; (Tetrahydroborato)bis(triphenylphosphine)copper(I): a redetermination at 90K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m242 _journal_page_last m243 _journal_volume 61 _journal_year 2005 _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 90.000 _cell_angle_beta 115.516 _cell_angle_gamma 90.000 _cell_length_a 24.2598 _cell_length_b 9.0818 _cell_length_c 15.0164 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file ci6482Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cupph3bh4 in C2/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 355.03 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 4 0 0 85.5637 0.7347 -85.2989 0.0000 6 0 0 191.8780 2.6764 -198.3657 0.0000 8 0 0 62.6351 0.5637 -56.0941 0.0000 10 0 0 204.6423 2.4307 207.7208 0.0000 12 0 0 278.5443 2.6304 287.9087 0.0000 14 0 0 135.6862 1.1681 137.9059 0.0000 16 0 0 11.9052 0.4828 -11.8975 0.0000 18 0 0 49.5554 0.5273 -47.5087 0.0000 20 0 0 90.8190 0.8287 90.2079 0.0000 22 0 0 39.0813 0.8237 37.8201 0.0000 24 0 0 115.8265 1.0474 115.7081 0.0000 26 0 0 43.4992 0.5776 43.5065 0.0000 28 0 0 3.0470 2.6171 -3.3503 0.0000 30 0 0 3.5258 3.1952 3.7515 0.0000 1 1 0 226.1466 1.4828 -239.4241 0.0000 3 1 0 36.0584 0.2378 34.0379 0.0000 5 1 0 15.6490 0.1921 14.8313 0.0000 7 1 0 1.9744 0.7956 -1.9439 0.0000 9 1 0 101.3972 0.6198 -101.8695 0.0000 11 1 0 152.3635 0.9198 -153.5532 0.0000 13 1 0 68.4350 0.4442 -68.4712 0.0000 15 1 0 7.5775 0.5211 -8.2320 0.0000 17 1 0 14.6323 0.3245 13.6357 0.0000 19 1 0 34.9655 0.3338 -34.6178 0.0000 21 1 0 62.4063 0.4448 -60.8711 0.0000 23 1 0 69.4616 0.4862 -69.5686 0.0000 25 1 0 29.7528 0.4588 -29.8409 0.0000 27 1 0 6.2681 1.1943 6.7597 0.0000 29 1 0 8.2398 1.0403 8.4813 0.0000 0 2 0 148.8084 1.9751 -145.6174 0.0000 2 2 0 72.2309 0.4759 70.1363 0.0000 4 2 0 0.0000 0.9726 -2.0140 0.0000 6 2 0 6.9445 0.2585 -8.8891 0.0000 8 2 0 10.1681 0.2553 11.0286 0.0000 10 2 0 100.5647 0.6170 100.3298 0.0000 14 2 0 5.8543 0.5086 -6.7746 0.0000 16 2 0 36.9969 0.3133 -36.5355 0.0000 18 2 0 8.9279 0.4669 7.2292 0.0000 20 2 0 7.3377 0.6108 6.1422 0.0000 22 2 0 64.4765 0.4578 65.0588 0.0000 24 2 0 19.2737 0.3966 19.1587 0.0000 26 2 0 34.0911 0.4432 -32.9354 0.0000 28 2 0 17.3915 0.7567 -16.8389 0.0000 30 2 0 0.0000 2.8855 0.7337 0.0000 1 3 0 25.5761 0.2613 -25.3200 0.0000 3 3 0 50.6122 0.4116 51.6571 0.0000 5 3 0 104.7067 0.6375 105.3671 0.0000 7 3 0 103.0934 0.6303 101.8075 0.0000 9 3 0 21.4068 0.2438 -19.2195 0.0000 11 3 0 12.3060 0.2904 -14.7235 0.0000 13 3 0 11.9270 0.4421 -11.6568 0.0000 15 3 0 60.1801 0.4102 62.7063 0.0000 17 3 0 102.2403 0.6424 104.3322 0.0000 19 3 0 5.2077 0.8178 4.3614 0.0000 21 3 0 23.0263 0.3559 -23.4812 0.0000 23 3 0 18.5925 0.6236 -18.1427 0.0000 25 3 0 21.9926 0.4866 21.9706 0.0000 27 3 0 63.8796 0.8166 63.2844 0.0000 29 3 0 20.8093 0.7425 20.9898 0.0000 0 4 0 116.0806 1.2403 -108.5767 0.0000 2 4 0 65.0083 0.4411 -64.2640 0.0000 4 4 0 121.3494 0.7377 -122.7237 0.0000 6 4 0 105.4740 0.6958 -109.1502 0.0000 8 4 0 57.5661 0.3841 -59.3636 0.0000 10 4 0 41.6551 0.3143 -40.6445 0.0000 12 4 0 30.0591 0.3153 -28.9559 0.0000 14 4 0 73.6169 0.5163 -72.1208 0.0000 16 4 0 127.8291 0.7875 -130.5220 0.0000 18 4 0 79.1843 0.5220 -79.1198 0.0000 20 4 0 5.2715 1.0092 5.2704 0.0000 22 4 0 6.0994 0.9698 5.6992 0.0000 24 4 0 42.7480 0.8648 -43.1688 0.0000 26 4 0 58.2229 0.6789 -58.4972 0.0000 28 4 0 73.5860 0.7815 -74.2883 0.0000 1 5 0 69.5291 0.4478 64.4633 0.0000 3 5 0 15.2897 0.2487 19.7075 0.0000 5 5 0 97.3362 0.6036 97.4754 0.0000 7 5 0 146.2787 0.8869 147.1083 0.0000 9 5 0 45.7778 0.3622 43.9055 0.0000 11 5 0 20.7356 0.2943 20.6426 0.0000 13 5 0 43.4451 0.3416 42.4537 0.0000 15 5 0 43.9562 0.3522 44.5940 0.0000 17 5 0 68.3085 0.4670 66.0611 0.0000 19 5 0 75.1375 0.5943 76.5000 0.0000 21 5 0 5.9313 1.4410 5.9366 0.0000 23 5 0 22.5350 0.6018 22.9508 0.0000 25 5 0 30.5873 0.6354 30.7593 0.0000 27 5 0 48.6609 0.6731 47.5558 0.0000 0 6 0 36.8941 0.4227 36.6944 0.0000 2 6 0 3.7303 0.7169 3.3312 0.0000 4 6 0 27.6976 0.3628 -28.2869 0.0000 6 6 0 130.8553 0.7990 -130.4320 0.0000 8 6 0 45.2704 0.3873 -43.7469 0.0000 10 6 0 15.7796 0.3053 16.0865 0.0000 12 6 0 25.8431 0.3159 25.9716 0.0000 14 6 0 25.0337 0.3705 -25.5340 0.0000 16 6 0 22.2509 0.5566 -21.6914 0.0000 18 6 0 57.2966 0.5558 -57.2106 0.0000 20 6 0 12.1263 0.7740 -13.2278 0.0000 22 6 0 14.5201 0.7669 14.3624 0.0000 24 6 0 3.1459 2.6341 -3.1764 0.0000 26 6 0 45.6177 0.6692 -45.1524 0.0000 1 7 0 70.2311 0.4650 -69.1453 0.0000 3 7 0 5.5462 0.6013 4.6913 0.0000 5 7 0 89.1019 0.5672 89.5711 0.0000 7 7 0 26.4793 0.3372 -25.2411 0.0000 9 7 0 15.5566 0.4382 -15.7274 0.0000 11 7 0 77.2481 0.5098 -76.9640 0.0000 13 7 0 28.5672 0.3677 -28.1807 0.0000 15 7 0 67.7461 0.6668 66.3217 0.0000 17 7 0 36.9733 0.8021 36.6172 0.0000 19 7 0 10.5513 0.8955 -11.8023 0.0000 21 7 0 51.1582 0.6477 -50.7798 0.0000 23 7 0 56.7747 0.6905 -56.5984 0.0000 25 7 0 32.6865 0.7485 31.4268 0.0000 0 8 0 96.8862 0.8710 94.6894 0.0000 2 8 0 62.2867 0.4349 59.9843 0.0000 4 8 0 21.8650 0.3258 -21.9168 0.0000 6 8 0 40.2836 0.3509 41.2174 0.0000 8 8 0 55.0085 0.4455 54.8645 0.0000 10 8 0 73.0960 0.5815 73.4082 0.0000 12 8 0 78.4594 0.6157 77.7615 0.0000 14 8 0 0.2960 2.1959 -0.3163 0.0000 16 8 0 18.9933 0.6350 -19.3984 0.0000 18 8 0 32.4243 0.6114 32.6744 0.0000 20 8 0 45.3619 0.6383 45.0398 0.0000 22 8 0 70.3672 0.7851 70.5762 0.0000 24 8 0 28.1478 0.8243 28.3867 0.0000 1 9 0 74.3270 0.5471 -72.9141 0.0000 3 9 0 24.5581 0.3535 -24.2851 0.0000 5 9 0 35.5522 0.3565 -35.6818 0.0000 7 9 0 34.1329 0.3601 -34.4866 0.0000 9 9 0 63.3424 0.5354 -62.5950 0.0000 11 9 0 59.7661 0.5978 -59.8874 0.0000 13 9 0 31.4496 0.5895 -30.4386 0.0000 15 9 0 14.1752 0.7717 -15.0466 0.0000 17 9 0 38.0935 0.6196 -38.4965 0.0000 19 9 0 28.8530 0.6527 -28.4443 0.0000 21 9 0 45.6054 0.6765 -45.9147 0.0000 0 10 0 81.1634 0.7741 81.2385 0.0000 2 10 0 57.5158 0.4357 58.0020 0.0000 4 10 0 18.7981 0.4027 -18.7807 0.0000 6 10 0 26.2811 0.4497 -27.1773 0.0000 8 10 0 18.4790 0.4963 17.8773 0.0000 10 10 0 43.3799 0.5367 43.8435 0.0000 12 10 0 69.1247 0.7323 69.6217 0.0000 14 10 0 19.4948 0.7016 19.5322 0.0000 16 10 0 3.3134 2.6923 -3.5294 0.0000 18 10 0 9.9814 1.1887 -10.5041 0.0000 1 11 0 47.4025 0.4168 -46.4508 0.0000 3 11 0 3.5747 1.9413 -4.7552 0.0000 5 11 0 40.3066 0.4827 40.7407 0.0000 7 11 0 17.5130 0.6496 17.3630 0.0000 9 11 0 10.9609 1.1025 -11.9005 0.0000 11 11 0 34.5655 0.7196 -35.7709 0.0000 13 11 0 39.8062 0.8018 -39.1402 0.0000 15 11 0 11.1819 1.0911 11.0099 0.0000 0 12 0 14.6573 1.0103 -14.5717 0.0000 2 12 0 0.0000 2.5875 -2.4599 0.0000 4 12 0 20.1803 0.8178 -19.7453 0.0000 6 12 0 42.9127 0.5781 -43.6905 0.0000 8 12 0 25.3401 0.6697 -25.6356 0.0000 10 12 0 9.2066 1.3188 -8.8965 0.0000 -31 1 1 47.3100 0.6865 -45.7568 0.0000 -29 1 1 21.5366 0.5552 -23.4946 0.0000 -27 1 1 25.2572 0.4428 -25.4473 0.0000 -25 1 1 30.2082 0.3877 -29.4997 0.0000 -23 1 1 24.1686 0.3553 23.8226 0.0000 -21 1 1 33.9878 0.3430 -33.4701 0.0000 -19 1 1 113.2687 0.7056 -111.3027 0.0000 -17 1 1 54.4420 0.3852 -49.7531 0.0000 -15 1 1 92.5672 0.5800 -91.8673 0.0000 -13 1 1 2.9885 0.7993 -5.3424 0.0000 -9 1 1 31.7801 0.2465 -34.5834 0.0000 -7 1 1 163.8470 0.9861 -163.0922 0.0000 -5 1 1 321.5139 3.9374 -355.0115 0.0000 -3 1 1 28.7924 0.2157 28.3474 0.0000 -1 1 1 23.9659 0.1862 -23.3177 0.0000 1 1 1 2.3459 0.4045 2.2158 0.0000 3 1 1 5.1102 0.3325 -5.4159 0.0000 5 1 1 136.2430 0.8643 -135.2951 0.0000 7 1 1 214.1953 1.2916 -218.8837 0.0000 9 1 1 8.9293 0.2756 -12.7099 0.0000 11 1 1 66.1893 0.4273 -66.9246 0.0000 13 1 1 38.8028 0.3039 -39.0343 0.0000 15 1 1 35.3494 0.3463 -36.4615 0.0000 17 1 1 16.1588 0.3230 -14.2306 0.0000 19 1 1 96.7337 0.6169 -96.6255 0.0000 21 1 1 8.4215 0.5891 -9.4095 0.0000 23 1 1 34.6910 0.3778 -34.6828 0.0000 25 1 1 15.3363 0.4955 -15.5551 0.0000 27 1 1 38.5159 0.4599 -37.0871 0.0000 29 1 1 8.2447 1.3439 -7.7433 0.0000 -30 2 1 12.3708 0.9496 12.9363 0.0000 -28 2 1 31.5331 0.8307 31.6265 0.0000 -26 2 1 48.1224 0.4527 47.2164 0.0000 -24 2 1 43.0375 0.3883 42.7695 0.0000 -22 2 1 34.8037 0.3550 35.8437 0.0000 -20 2 1 51.8348 0.3898 51.7201 0.0000 -18 2 1 17.3914 0.3717 16.5116 0.0000 -16 2 1 65.7830 0.4397 63.8619 0.0000 -14 2 1 115.1528 0.7077 115.7434 0.0000 -12 2 1 50.3682 0.3469 52.9073 0.0000 -10 2 1 33.2425 0.2829 38.4846 0.0000 -8 2 1 114.0995 0.6934 113.1702 0.0000 -6 2 1 62.8510 0.3974 60.7154 0.0000 -4 2 1 148.7041 0.8970 147.9870 0.0000 -2 2 1 14.0259 0.2054 -10.8297 0.0000 0 2 1 75.3581 0.4627 74.0800 0.0000 2 2 1 104.5566 0.7319 103.8908 0.0000 4 2 1 88.6816 0.5472 86.9889 0.0000 6 2 1 143.0445 0.8618 141.6302 0.0000 8 2 1 41.1862 0.2945 44.7980 0.0000 10 2 1 35.6850 0.3323 40.2165 0.0000 12 2 1 103.2819 0.6394 101.9293 0.0000 14 2 1 31.3907 0.2916 30.6240 0.0000 16 2 1 55.4267 0.3938 53.5631 0.0000 18 2 1 82.9443 0.5405 82.9083 0.0000 20 2 1 54.3242 0.4087 55.0238 0.0000 22 2 1 8.7657 0.6299 8.3716 0.0000 24 2 1 23.0358 0.3914 22.3463 0.0000 26 2 1 27.9680 0.4929 28.6067 0.0000 28 2 1 31.6458 0.6508 31.1566 0.0000 -29 3 1 38.1697 0.6513 -37.9502 0.0000 -27 3 1 34.0443 0.4893 -34.4446 0.0000 -25 3 1 31.0546 0.4692 -29.5409 0.0000 -23 3 1 22.4134 0.4934 -22.9412 0.0000 -21 3 1 39.7043 0.3566 -41.3844 0.0000 -19 3 1 28.7117 0.3244 -28.6795 0.0000 -17 3 1 67.7382 0.4547 -65.9580 0.0000 -15 3 1 118.7934 0.7310 -117.8054 0.0000 -13 3 1 34.9330 0.2896 -36.0428 0.0000 -11 3 1 24.3693 0.2665 -28.1981 0.0000 -7 3 1 79.4693 0.4957 -79.3998 0.0000 -5 3 1 182.2742 1.0937 -181.2654 0.0000 -3 3 1 148.3309 0.8919 -145.0830 0.0000 -1 3 1 82.2426 0.5417 -80.0124 0.0000 1 3 1 0.6218 1.0840 0.4571 0.0000 3 3 1 52.7422 0.3444 -53.6337 0.0000 5 3 1 95.9585 0.5886 -95.0628 0.0000 7 3 1 66.8098 0.4279 -69.2204 0.0000 9 3 1 128.8768 0.7837 -128.8103 0.0000 11 3 1 45.4089 0.3287 -48.9628 0.0000 13 3 1 50.4734 0.3600 -51.4888 0.0000 15 3 1 12.4253 0.4658 -11.5127 0.0000 17 3 1 43.7252 0.3524 -42.9650 0.0000 19 3 1 85.8896 0.5601 -87.5967 0.0000 21 3 1 32.2312 0.3625 -30.9633 0.0000 23 3 1 34.9538 0.4190 -34.3294 0.0000 25 3 1 24.0872 0.6353 -24.6253 0.0000 27 3 1 7.3964 1.4862 -7.2103 0.0000 29 3 1 54.5727 0.7187 -51.6603 0.0000 -28 4 1 21.9486 0.6836 23.4172 0.0000 -26 4 1 11.9866 1.0109 13.4132 0.0000 -24 4 1 0.8410 2.1190 0.4415 0.0000 -22 4 1 24.9748 0.5763 -25.6270 0.0000 -20 4 1 27.3878 0.3804 28.5131 0.0000 -18 4 1 42.9268 0.3489 40.4584 0.0000 -16 4 1 48.1834 0.3592 46.1421 0.0000 -14 4 1 21.8403 0.3867 21.3883 0.0000 -12 4 1 5.1433 0.5450 6.1172 0.0000 -10 4 1 1.6049 1.3071 -0.7252 0.0000 -8 4 1 2.7282 0.7972 4.1002 0.0000 -6 4 1 120.3803 0.7324 114.0067 0.0000 -4 4 1 34.4156 0.2639 34.0942 0.0000 -2 4 1 1.9049 0.9498 2.1486 0.0000 0 4 1 54.1103 0.3570 51.4978 0.0000 2 4 1 12.0271 0.2312 -7.9210 0.0000 4 4 1 62.0961 0.4004 59.7136 0.0000 6 4 1 23.3125 0.2450 24.1342 0.0000 8 4 1 43.6938 0.3171 41.7531 0.0000 10 4 1 19.1220 0.2725 17.5798 0.0000 12 4 1 1.0894 1.4497 0.5949 0.0000 14 4 1 64.8396 0.4368 64.9632 0.0000 16 4 1 6.1633 0.6474 -7.7625 0.0000 18 4 1 20.1760 0.3417 19.9674 0.0000 20 4 1 17.5991 0.3882 16.9592 0.0000 22 4 1 3.7102 1.9899 -3.8961 0.0000 24 4 1 30.5676 0.6009 31.2609 0.0000 26 4 1 12.4069 0.9574 10.6068 0.0000 28 4 1 22.5266 0.7431 22.4044 0.0000 -29 5 1 0.0000 2.8885 0.7168 0.0000 -27 5 1 12.3505 0.9871 11.5406 0.0000 -25 5 1 6.2463 1.5714 6.3018 0.0000 -23 5 1 24.4461 0.5125 25.0723 0.0000 -21 5 1 34.3703 0.4391 34.3870 0.0000 -19 5 1 1.7879 1.9237 1.0786 0.0000 -17 5 1 33.7154 0.4092 35.0443 0.0000 -15 5 1 49.1986 0.3671 49.4916 0.0000 -13 5 1 12.7836 0.5342 12.0683 0.0000 -11 5 1 23.7008 0.2823 24.8473 0.0000 -9 5 1 5.4752 0.5405 6.5662 0.0000 -7 5 1 16.3248 0.2740 17.2437 0.0000 -5 5 1 83.0634 0.5221 78.8505 0.0000 -3 5 1 76.6207 0.4855 73.2224 0.0000 -1 5 1 27.5241 0.2543 30.1970 0.0000 3 5 1 37.4299 0.2875 39.4696 0.0000 5 5 1 11.2603 0.2838 -10.4793 0.0000 7 5 1 64.8545 0.4261 63.0089 0.0000 9 5 1 63.5320 0.4219 60.8947 0.0000 11 5 1 44.6814 0.3629 44.0588 0.0000 13 5 1 18.5380 0.3063 18.5877 0.0000 15 5 1 0.8490 1.6580 -0.3863 0.0000 17 5 1 9.1621 0.5605 8.3882 0.0000 19 5 1 42.5511 0.5614 42.3994 0.0000 21 5 1 15.1061 0.6118 14.9066 0.0000 23 5 1 31.8292 0.6116 31.8785 0.0000 25 5 1 4.7817 2.1770 -3.7871 0.0000 27 5 1 15.8391 0.9056 15.7250 0.0000 -26 6 1 33.9279 0.9144 -34.4600 0.0000 -24 6 1 19.2862 0.7065 -19.5589 0.0000 -22 6 1 26.1788 0.5141 -24.6591 0.0000 -20 6 1 35.5580 0.4900 -35.2133 0.0000 -18 6 1 23.3538 0.4950 -22.3025 0.0000 -16 6 1 53.0584 0.4338 -53.3518 0.0000 -14 6 1 38.5184 0.3706 -38.9867 0.0000 -12 6 1 84.0527 0.5416 -82.3701 0.0000 -10 6 1 2.7168 1.2037 2.3726 0.0000 -8 6 1 65.0229 0.4344 -66.8180 0.0000 -6 6 1 68.7185 0.4721 -66.2526 0.0000 -4 6 1 68.3677 0.4490 -66.4996 0.0000 -2 6 1 24.9727 0.2773 -27.2238 0.0000 0 6 1 75.4582 0.4868 -73.7039 0.0000 2 6 1 84.4936 0.5361 -84.5855 0.0000 4 6 1 49.3618 0.4362 -48.4923 0.0000 6 6 1 35.8581 0.3042 -38.3763 0.0000 8 6 1 66.0373 0.4415 -64.6318 0.0000 10 6 1 5.2751 1.2361 -3.7693 0.0000 12 6 1 83.8340 0.5428 -83.6433 0.0000 14 6 1 50.1437 0.4129 -50.7916 0.0000 16 6 1 15.9330 0.4650 -14.7938 0.0000 18 6 1 43.6449 0.5451 -43.4841 0.0000 20 6 1 35.1516 0.5950 -35.4866 0.0000 22 6 1 14.3957 0.8091 -13.3385 0.0000 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