#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217407.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_2217407_Fobs loop_ _publ_author_name 'Kuch\'ar, Juraj' '\N,N')nickel(II) tetracyanidonickelate(II) ; _journal_coeditor_code BG2155 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m324 _journal_page_last m325 _journal_volume 64 _journal_year 2008 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.7310 _cell_length_b 13.3770 _cell_length_c 16.2750 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bg2155Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' npnc in P n m a' _shelx_refln_list_code 3 _shelx_f_calc_maximum 254.93 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' 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 92.7766 1.1386 95.1184 0.0000 6 0 0 65.7443 1.9069 -68.4920 0.0000 8 0 0 10.0030 3.8063 9.7075 0.0000 10 0 0 20.1254 2.0279 18.9320 0.0000 2 1 0 84.1751 0.8564 83.6529 0.0000 4 1 0 70.8013 0.6788 -73.8607 0.0000 6 1 0 90.4987 0.5628 94.1616 0.0000 8 1 0 53.3097 0.6905 -52.4283 0.0000 10 1 0 22.0955 1.2250 21.4812 0.0000 2 2 0 95.9441 0.7566 95.2898 0.0000 4 2 0 78.9546 1.0196 -80.9887 0.0000 6 2 0 43.5649 0.7981 43.8100 0.0000 8 2 0 3.5323 4.0952 -3.3602 0.0000 10 2 0 13.5124 2.0812 -13.4497 0.0000 2 3 0 7.5033 3.8570 6.3133 0.0000 4 3 0 70.2640 0.6581 71.2015 0.0000 6 3 0 83.2400 0.9687 -84.4359 0.0000 8 3 0 36.2230 0.8714 35.5785 0.0000 10 3 0 20.9361 1.2765 -21.3580 0.0000 0 4 0 272.7112 5.3936 254.7898 0.0000 2 4 0 163.0278 0.8654 -157.5681 0.0000 4 4 0 102.2565 1.3198 104.9841 0.0000 6 4 0 44.1007 0.7333 -44.5122 0.0000 8 4 0 7.5150 3.0298 8.0001 0.0000 10 4 0 4.6610 4.3778 6.4749 0.0000 2 5 0 77.3489 0.5146 74.9404 0.0000 4 5 0 79.3133 0.8515 -79.8569 0.0000 6 5 0 69.4902 0.9414 70.0483 0.0000 8 5 0 43.2176 0.7794 -42.6907 0.0000 10 5 0 28.2628 0.9790 27.1769 0.0000 0 6 0 172.1320 2.6066 -172.0174 0.0000 2 6 0 129.1223 1.7591 131.7803 0.0000 4 6 0 64.7195 1.1022 -67.2292 0.0000 6 6 0 39.8835 0.6397 40.5293 0.0000 8 6 0 15.6627 1.5596 -15.7743 0.0000 10 6 0 5.4191 4.2012 -7.2270 0.0000 2 7 0 26.7484 1.1135 -26.3029 0.0000 4 7 0 48.3494 0.6221 49.0454 0.0000 6 7 0 59.2704 0.5079 -60.5112 0.0000 8 7 0 48.8596 1.2761 48.2415 0.0000 10 7 0 27.5367 1.1179 -27.5390 0.0000 0 8 0 143.6411 3.6488 148.2881 0.0000 2 8 0 113.9453 2.0725 -119.2507 0.0000 4 8 0 60.7755 0.7704 61.3900 0.0000 6 8 0 23.4351 0.9030 -23.1411 0.0000 8 8 0 0.0000 3.9715 3.2581 0.0000 10 8 0 3.6031 4.2196 5.3678 0.0000 2 9 0 37.3088 0.6589 38.0526 0.0000 4 9 0 47.9530 0.9292 -47.7883 0.0000 6 9 0 54.0799 0.8175 52.3615 0.0000 8 9 0 39.4241 0.8103 -38.2056 0.0000 0 10 0 101.8396 1.9273 -105.8716 0.0000 2 10 0 83.9074 0.7825 83.6692 0.0000 4 10 0 50.7748 0.5697 -49.4896 0.0000 6 10 0 31.0452 0.9980 29.9041 0.0000 8 10 0 5.5775 3.6482 -6.1923 0.0000 2 11 0 22.0412 1.0040 -22.5274 0.0000 4 11 0 17.3837 1.3754 16.6115 0.0000 6 11 0 23.4811 1.1927 -23.3241 0.0000 8 11 0 21.1069 1.4084 21.9817 0.0000 0 12 0 83.9832 0.7099 83.1445 0.0000 2 12 0 65.1200 0.8618 -64.0343 0.0000 4 12 0 44.2385 0.7892 42.9542 0.0000 6 12 0 25.1202 1.0998 -25.0097 0.0000 2 13 0 27.2323 0.8818 27.1718 0.0000 4 13 0 35.1733 0.8782 -34.8677 0.0000 6 13 0 33.5918 0.8210 34.6190 0.0000 0 14 0 72.2600 2.5295 -72.0362 0.0000 2 14 0 53.2967 0.5518 52.1631 0.0000 4 14 0 28.3001 0.8212 -28.1320 0.0000 2 15 0 18.7176 1.4090 -18.3008 0.0000 2 0 1 113.2679 0.9428 110.4974 0.0000 3 0 1 57.1795 0.8411 -54.6940 0.0000 4 0 1 13.5816 2.0261 13.5610 0.0000 5 0 1 60.9137 0.6452 59.7056 0.0000 6 0 1 27.3896 1.0797 28.5988 0.0000 7 0 1 18.6110 1.2465 -18.1843 0.0000 8 0 1 26.0751 1.1188 -26.1041 0.0000 9 0 1 0.0000 4.3608 0.5362 0.0000 10 0 1 12.5187 2.4379 11.0603 0.0000 11 0 1 9.1234 2.9220 10.0470 0.0000 1 1 1 73.3836 1.0511 -76.1912 0.0000 2 1 1 62.3729 0.6449 62.4726 0.0000 3 1 1 22.1399 0.9853 -21.8966 0.0000 4 1 1 25.9478 0.8024 -25.4146 0.0000 5 1 1 52.1581 0.5202 -54.6839 0.0000 6 1 1 18.4712 1.0993 18.9037 0.0000 7 1 1 57.7542 0.4536 58.6522 0.0000 8 1 1 10.9743 1.7630 11.1680 0.0000 9 1 1 33.9153 0.6753 -32.5120 0.0000 10 1 1 3.9700 3.5270 -5.4900 0.0000 11 1 1 24.3343 0.8508 24.4743 0.0000 1 2 1 31.8283 0.8781 -33.9350 0.0000 2 2 1 60.2808 0.5738 -56.7294 0.0000 3 2 1 18.3391 1.1982 -16.7384 0.0000 4 2 1 8.5067 2.3508 8.8084 0.0000 5 2 1 17.6177 1.1386 16.4018 0.0000 6 2 1 26.3751 0.7649 -26.0997 0.0000 7 2 1 4.3963 3.6728 5.2174 0.0000 8 2 1 17.9687 1.0946 18.3797 0.0000 9 2 1 0.0000 3.4725 -3.4580 0.0000 10 2 1 6.9740 2.5681 -8.5685 0.0000 11 2 1 12.7088 1.6070 -12.2332 0.0000 0 3 1 34.5909 0.9759 -34.3657 0.0000 1 3 1 18.0819 1.2862 -17.9679 0.0000 2 3 1 0.8236 3.8146 -2.0030 0.0000 3 3 1 63.8229 0.4727 -62.7892 0.0000 4 3 1 18.2591 0.9471 18.1803 0.0000 5 3 1 60.4125 0.4693 60.2347 0.0000 6 3 1 4.7323 3.5032 -3.4199 0.0000 7 3 1 34.1057 0.6132 -33.3883 0.0000 8 3 1 12.4385 1.3371 -12.5238 0.0000 9 3 1 27.7859 0.7014 26.0198 0.0000 10 3 1 4.7252 3.5859 4.6224 0.0000 11 3 1 23.0833 0.8987 -22.3354 0.0000 1 4 1 26.1027 0.7676 25.3638 0.0000 2 4 1 69.7642 0.8392 68.5188 0.0000 3 4 1 4.3717 3.7578 -2.8414 0.0000 4 4 1 27.1254 0.7173 -28.0581 0.0000 5 4 1 0.0000 3.5642 -2.3474 0.0000 6 4 1 28.7192 0.6414 28.6388 0.0000 7 4 1 8.4469 1.9547 -9.2668 0.0000 8 4 1 18.3641 1.0045 -18.0149 0.0000 9 4 1 4.1338 3.4397 -1.3925 0.0000 10 4 1 9.8926 1.7700 10.5434 0.0000 11 4 1 15.1048 1.2582 14.7624 0.0000 0 5 1 65.3900 0.6540 -62.4577 0.0000 1 5 1 33.9913 0.5867 31.6806 0.0000 2 5 1 31.7577 0.5867 32.3342 0.0000 3 5 1 34.4559 0.5845 33.5412 0.0000 4 5 1 21.6382 0.7746 -22.0498 0.0000 5 5 1 49.6256 0.4854 -50.1505 0.0000 6 5 1 9.4586 1.7101 9.0626 0.0000 7 5 1 49.6156 0.8435 48.8090 0.0000 8 5 1 0.0000 3.5657 1.8053 0.0000 9 5 1 34.9111 0.5789 -34.7452 0.0000 10 5 1 2.9958 3.4979 -5.0055 0.0000 1 6 1 6.9347 2.2911 -7.3925 0.0000 2 6 1 55.9514 0.5740 -55.1458 0.0000 3 6 1 3.7289 3.3141 4.9823 0.0000 4 6 1 32.2635 0.5493 32.6519 0.0000 5 6 1 17.6149 0.9368 -17.6599 0.0000 6 6 1 21.7798 0.8403 -22.0530 0.0000 7 6 1 11.9203 1.2898 11.0095 0.0000 8 6 1 17.2968 0.9949 17.9442 0.0000 9 6 1 9.3805 1.7355 9.2412 0.0000 10 6 1 8.8041 1.9629 -9.1629 0.0000 0 7 1 45.0270 0.5792 44.7273 0.0000 1 7 1 12.8951 1.0439 -12.9818 0.0000 2 7 1 25.9117 0.6094 -26.9558 0.0000 3 7 1 22.6414 0.6686 -24.1759 0.0000 4 7 1 14.7918 1.0073 14.4349 0.0000 5 7 1 29.5214 0.6389 27.5999 0.0000 6 7 1 2.7575 3.2055 3.1899 0.0000 7 7 1 38.0400 0.5042 -36.9417 0.0000 8 7 1 4.0653 3.4732 -5.6443 0.0000 9 7 1 33.4015 0.5880 33.2049 0.0000 10 7 1 7.2908 2.6995 6.1687 0.0000 1 8 1 18.3478 0.8092 18.6067 0.0000 2 8 1 25.0968 0.6293 26.7343 0.0000 3 8 1 33.5761 0.5577 -32.5713 0.0000 4 8 1 28.0104 0.6329 -28.7635 0.0000 5 8 1 20.4177 0.7500 20.1551 0.0000 6 8 1 27.9808 0.6083 27.9924 0.0000 7 8 1 5.9665 2.7543 -6.2527 0.0000 8 8 1 16.5446 1.1266 -16.2839 0.0000 9 8 1 8.8927 2.0613 -9.0716 0.0000 0 9 1 46.0145 0.5470 -45.0791 0.0000 1 9 1 23.1120 0.6690 23.2904 0.0000 2 9 1 24.7224 0.6022 24.3432 0.0000 3 9 1 13.3792 1.1983 13.5021 0.0000 4 9 1 16.0121 1.0532 -15.8182 0.0000 5 9 1 26.5330 0.6497 -26.6623 0.0000 6 9 1 0.0000 3.3738 -1.1902 0.0000 7 9 1 29.1303 0.6357 28.5399 0.0000 8 9 1 3.4708 3.6740 5.0471 0.0000 9 9 1 25.1507 0.7103 -26.1028 0.0000 1 10 1 3.1590 3.0954 0.7600 0.0000 2 10 1 24.0767 0.6809 -23.7418 0.0000 3 10 1 8.7823 1.6876 8.8865 0.0000 4 10 1 13.9936 1.1597 13.1195 0.0000 5 10 1 9.7095 1.4963 -11.5131 0.0000 6 10 1 9.7981 1.6713 -10.8124 0.0000 7 10 1 4.7402 3.3416 3.7447 0.0000 8 10 1 7.9190 2.0544 9.4740 0.0000 0 11 1 39.0859 0.7648 39.4263 0.0000 1 11 1 21.3193 0.7830 22.4249 0.0000 2 11 1 19.4566 0.8142 -18.9268 0.0000 3 11 1 28.8121 0.6254 -28.3447 0.0000 4 11 1 12.4139 1.1732 12.4291 0.0000 5 11 1 30.8749 0.5714 30.5202 0.0000 6 11 1 6.5284 2.5685 -7.5837 0.0000 7 11 1 23.3768 0.8131 -22.4487 0.0000 8 11 1 0.6058 3.5539 -0.1116 0.0000 1 12 1 0.0000 3.2251 0.2559 0.0000 2 12 1 17.3969 1.0414 16.8423 0.0000 3 12 1 5.7522 2.5841 -5.9643 0.0000 4 12 1 4.6970 3.2377 -5.8883 0.0000 5 12 1 4.9955 2.9248 4.3309 0.0000 6 12 1 7.5011 2.2575 7.4026 0.0000 7 12 1 3.2977 3.4039 -2.6952 0.0000 0 13 1 23.6174 1.1192 -23.0724 0.0000 1 13 1 7.8983 1.9701 8.9729 0.0000 2 13 1 14.0088 1.1847 13.6205 0.0000 3 13 1 8.3177 2.0659 7.4644 0.0000 4 13 1 11.0607 1.4015 -11.2451 0.0000 5 13 1 19.5386 0.8352 -20.1413 0.0000 6 13 1 0.3621 3.5599 3.5659 0.0000 1 14 1 4.2934 3.5942 -5.7278 0.0000 2 14 1 10.7502 1.5551 -12.0509 0.0000 3 14 1 10.9829 1.5904 10.9474 0.0000 4 14 1 8.5319 1.8476 9.9938 0.0000 5 14 1 6.0646 2.9282 -5.9315 0.0000 0 15 1 17.2703 1.5233 17.0707 0.0000 1 15 1 8.3196 2.1245 9.1428 0.0000 2 15 1 11.0226 1.6152 -11.4379 0.0000 3 15 1 4.5689 3.5188 -2.8992 0.0000 1 0 2 6.4666 5.4417 4.5961 0.0000 2 0 2 179.3880 2.5972 -174.6346 0.0000 3 0 2 39.4779 0.8945 -39.5559 0.0000 4 0 2 25.5571 1.3025 27.4732 0.0000 5 0 2 10.2898 2.6854 -11.3212 0.0000 6 0 2 34.4553 0.9459 -34.8352 0.0000 7 0 2 30.3603 0.9357 31.8351 0.0000 8 0 2 9.5785 2.4302 8.4541 0.0000 9 0 2 29.6483 0.9323 -30.6898 0.0000 10 0 2 8.7970 2.8541 9.0704 0.0000 11 0 2 17.1079 1.5825 18.1767 0.0000 1 1 2 1.5419 4.6166 0.5113 0.0000 2 1 2 18.0008 1.3972 16.6453 0.0000 3 1 2 117.2975 0.8894 115.2771 0.0000 4 1 2 78.5748 0.5261 -78.9632 0.0000 5 1 2 70.8219 0.5050 -72.0038 0.0000 6 1 2 61.4668 0.4180 62.8639 0.0000 7 1 2 19.0493 0.9502 17.9726 0.0000 8 1 2 42.4223 0.5159 -42.2834 0.0000 9 1 2 1.5162 3.5195 -2.3662 0.0000 10 1 2 21.3056 0.8847 20.8261 0.0000 11 1 2 0.8042 3.6582 -0.1563 0.0000 0 2 2 159.9067 1.4495 -154.1605 0.0000 1 2 2 97.1650 0.8232 -92.0126 0.0000 2 2 2 161.0705 1.3605 155.1561 0.0000 3 2 2 3.9822 3.8619 -4.6902 0.0000 4 2 2 67.5937 0.7441 -69.5940 0.0000 5 2 2 1.6182 3.6387 -2.8259 0.0000 6 2 2 35.8034 0.5412 36.3671 0.0000 7 2 2 9.0659 2.0385 -7.2175 0.0000 8 2 2 6.6049 2.7307 -7.6401 0.0000 9 2 2 21.3558 0.8489 19.9159 0.0000 10 2 2 2.9561 3.6242 -2.8746 0.0000 11 2 2 14.5426 1.3444 -14.8185 0.0000 1 3 2 26.6907 0.8556 24.9496 0.0000 2 3 2 23.8835 0.9081 22.5049 0.0000 3 3 2 37.4675 0.5901 -37.1843 0.0000 4 3 2 63.4357 0.4406 65.2674 0.0000 5 3 2 5.4307 3.1252 5.4479 0.0000 6 3 2 49.9161 0.5842 -50.3444 0.0000 7 3 2 6.2165 2.9872 -6.1538 0.0000 8 3 2 27.2010 0.7200 26.9472 0.0000 9 3 2 3.5213 3.3875 3.1321 0.0000 10 3 2 16.9430 1.0888 -17.3971 0.0000 11 3 2 3.8187 3.7194 3.4439 0.0000 0 4 2 69.3559 1.1682 67.5182 0.0000 1 4 2 62.1303 0.4899 62.6143 0.0000 2 4 2 135.6425 1.1640 -132.0241 0.0000 3 4 2 1.5622 3.5878 0.3244 0.0000 4 4 2 78.9222 0.8805 79.6925 0.0000 5 4 2 3.0584 3.4282 -3.5224 0.0000 6 4 2 29.2984 0.6559 -28.7298 0.0000 7 4 2 10.2869 1.6672 11.9142 0.0000 8 4 2 7.5533 2.3616 6.8181 0.0000 9 4 2 21.4394 0.8704 -21.2309 0.0000 10 4 2 0.0000 3.5478 1.9663 0.0000 11 4 2 11.8229 1.6405 12.3886 0.0000 1 5 2 10.5766 1.6479 -10.1572 0.0000 2 5 2 9.3754 1.8669 11.1613 0.0000 3 5 2 19.2681 0.8897 19.8619 0.0000 4 5 2 58.3049 0.4266 -60.1827 0.0000 5 5 2 24.4792 0.7485 -24.7140 0.0000 6 5 2 41.8800 0.5230 42.6090 0.0000 7 5 2 15.3820 1.1356 15.9507 0.0000 8 5 2 31.9446 0.6271 -31.5968 0.0000 9 5 2 0.0000 3.6415 -1.1553 0.0000 10 5 2 19.0389 1.1262 18.6543 0.0000 0 6 2 109.1310 1.1830 -109.7962 0.0000 1 6 2 25.3963 0.6552 -26.4712 0.0000 2 6 2 119.3345 0.8292 121.5212 0.0000 3 6 2 3.7195 3.4130 4.6532 0.0000 4 6 2 65.9490 0.6687 -66.7836 0.0000 5 6 2 5.5517 2.9027 -7.5081 0.0000 6 6 2 25.4116 0.7263 26.0186 0.0000 7 6 2 17.7273 1.0557 -17.2444 0.0000 8 6 2 8.7822 2.2317 -10.2243 0.0000 9 6 2 23.1847 0.7921 23.4786 0.0000 10 6 2 3.6968 3.8661 -2.1602 0.0000 1 7 2 34.2269 0.5378 34.2814 0.0000 2 7 2 14.8898 0.9914 -14.6913 0.0000 3 7 2 28.1426 0.6360 -27.2230 0.0000 4 7 2 39.0354 0.5275 39.8506 0.0000 5 7 2 15.6385 1.1296 15.2146 0.0000 6 7 2 36.8530 0.5098 -37.2138 0.0000 7 7 2 11.3760 1.5239 -11.1626 0.0000 8 7 2 35.6124 0.5992 34.7895 0.0000 9 7 2 4.0362 3.6910 3.8628 0.0000 10 7 2 18.0224 1.0487 -18.6081 0.0000 0 8 2 89.1847 1.1038 87.9488 0.0000 1 8 2 41.9107 0.4626 43.7320 0.0000 2 8 2 91.7759 1.0520 -93.2464 0.0000 3 8 2 11.3900 1.2636 -11.6064 0.0000 4 8 2 54.3443 0.5929 54.4248 0.0000 5 8 2 9.9268 1.5850 10.1340 0.0000 6 8 2 18.9162 0.8616 -18.2510 0.0000 7 8 2 4.5566 3.3923 2.2240 0.0000 8 8 2 8.1283 2.2603 8.7505 0.0000 9 8 2 17.3983 1.0910 -17.3300 0.0000 1 9 2 26.1453 0.5902 -25.4978 0.0000 2 9 2 18.2645 0.9048 19.2204 0.0000 3 9 2 28.8553 0.5832 28.1291 0.0000 4 9 2 33.0083 0.6237 -33.1241 0.0000 5 9 2 16.3480 1.0131 -15.9698 0.0000 6 9 2 31.0037 0.5485 30.7179 0.0000 7 9 2 8.8210 1.7958 9.6636 0.0000 8 9 2 30.2776 0.6985 -29.5432 0.0000 9 9 2 6.5438 2.9744 -5.8287 0.0000 0 10 2 66.7335 0.7653 -66.6078 0.0000 1 10 2 1.1218 3.1456 -1.1757 0.0000 2 10 2 68.1616 0.6435 67.8504 0.0000 3 10 2 0.3766 3.2119 -0.4683 0.0000 4 10 2 49.4433 0.4727 -48.2322 0.0000 5 10 2 0.0000 3.3702 3.9453 0.0000 6 10 2 18.8457 0.8575 19.0463 0.0000 7 10 2 10.5885 1.6521 -9.5264 0.0000 8 10 2 5.1267 3.4201 -7.3197 0.0000 1 11 2 0.0000 3.2579 1.4926 0.0000 2 11 2 10.9449 1.4645 -10.9806 0.0000 3 11 2 6.7682 2.4529 -8.1102 0.0000 4 11 2 23.0090 0.7474 22.2092 0.0000 5 11 2 15.5281 1.1178 16.3038 0.0000 6 11 2 22.9070 0.7767 -22.4509 0.0000 7 11 2 6.9824 2.6587 -7.4333 0.0000 8 11 2 17.5413 1.1364 18.1526 0.0000 0 12 2 37.5204 0.6465 37.9605 0.0000 1 12 2 3.5149 3.1657 2.9514 0.0000 2 12 2 44.7834 0.4834 -43.8128 0.0000 3 12 2 3.7143 3.4503 2.2281 0.0000 4 12 2 37.3348 0.5245 36.3896 0.0000 5 12 2 10.1365 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