#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010695.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2010695 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 362 _journal_page_last 364 _publ_section_title ; 3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine-dimethylformamide (1/1) ; loop_ _publ_author_name 'Janes, Robert W.' _chemical_formula_moiety 'C9 H8 F N5,C3 H7 N O' _chemical_formula_sum 'C12 H15 F N6 O' _[local]_cod_chemical_formula_sum_orig 'C12 H15 F1 N6 O1' _chemical_formula_weight 278.30 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, z+1/2' _cell_length_a 17.0016(10) _cell_length_b 10.6540(10) _cell_length_c 15.9038(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2880.7(4) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.283 _diffrn_ambient_temperature 296(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .0857(2) .5336(3) .3660(3) .0625(11) Uani d D 1 . . C F2 .0122(2) .4567(4) .2518(3) .1128(13) Uani d D 1 . . F C2 .0827(3) .4786(5) .2874(4) .0831(16) Uani d D 1 . . C C3 .1482(4) .4436(6) .2427(4) .111(2) Uani d D 1 . . C H3 .1435 .4048 .1906 .133 Uiso calc R 1 . . H C4 .2193(5) .4668(7) .2762(6) .122(3) Uani d D 1 . . C H4 .2643 .4455 .2462 .147 Uiso calc R 1 . . H C5 .2267(3) .5215(7) .3542(5) .102(2) Uani d D 1 . . C H5 .2763 .5349 .3771 .123 Uiso calc R 1 . . H C6 .1596(2) .5567(5) .3988(4) .0773(14) Uani d D 1 . . C H6 .1646 .5958 .4508 .093 Uiso calc R 1 . . H C6t .01337(19) .5751(3) .4110(3) .0566(10) Uani d D 1 . . C N1 .00907(17) .6932(3) .4315(3) .0618(9) Uani d D 1 . . N N2 -.05424(19) .7379(3) .4735(3) .0653(10) Uani d D 1 . . N C3t -.1123(2) .6559(3) .4906(3) .0609(11) Uani d D 1 . . C N3 -.1761(2) .7027(3) .5286(3) .0794(13) Uani d D 1 . . N H31 -.2144 .6539 .5421 .095 Uiso calc R 1 . . H H32 -.1788 .7816 .5396 .095 Uiso calc R 1 . . H N4 -.11067(19) .5325(3) .4748(3) .0636(10) Uani d D 1 . . N C5t -.0474(2) .4898(3) .4354(3) .0596(11) Uani d D 1 . . C N5 -.0430(2) .3657(3) .4198(3) .0750(12) Uani d D 1 . . N H51 -.0805 .3169 .4354 .090 Uiso calc R 1 . . H H52 -.0026 .3354 .3943 .090 Uiso calc R 1 . . H C1' -.3358(3) .1814(9) .6314(5) .061(4) Uani d PD .617(10) A 1 C F2' -.2633(3) .2396(8) .7512(4) .125(3) Uani d PD .617(10) A 1 F C2' -.3333(4) .2279(9) .7125(5) .074(3) Uani d PD .617(10) A 1 C C3' -.3988(5) .2641(14) .7566(7) .092(5) Uani d PD .617(10) A 1 C H3' -.3944 .2977 .8104 .110 Uiso calc PR .617(10) A 1 H C4' -.4696(6) .250(2) .7202(9) .095(7) Uani d PD .617(10) A 1 C H4' -.5147 .2713 .7499 .114 Uiso calc PR .617(10) A 1 H C5' -.4765(4) .203(2) .6398(8) .124(12) Uani d PD .617(10) A 1 C H5' -.5259 .1940 .6155 .149 Uiso calc PR .617(10) A 1 H C6' -.4092(3) .1710(13) .5947(7) .083(4) Uani d PD .617(10) A 1 C H6' -.4137 .1422 .5397 .099 Uiso calc PR .617(10) A 1 H C6t' -.2636(3) .1392(6) .5865(5) .054(3) Uani d PD .617(10) A 1 C N1' -.2493(5) .0191(6) .5858(9) .055(3) Uani d PD .617(10) A 1 N N2' -.1852(5) -.0267(6) .5457(8) .061(4) Uani d PD .617(10) A 1 N C3t' -.1344(6) .0577(7) .5138(10) .066(5) Uani d PD .617(10) A 1 C N3' -.0721(9) .0108(10) .4729(16) .084(6) Uani d PD .617(10) A 1 N H31' -.0406 .0603 .4467 .100 Uiso calc PR .617(10) A 1 H H32' -.0637 -.0688 .4728 .100 Uiso calc PR .617(10) A 1 H N4' -.1449(7) .1823(7) .5121(11) .071(5) Uani d PD .617(10) A 1 N C5t' -.2081(5) .2254(5) .5515(8) .061(5) Uani d PD .617(10) A 1 C N5' -.2160(7) .3506(6) .5596(12) .077(5) Uani d PD .617(10) A 1 N H51' -.1807 .3999 .5394 .093 Uiso calc PR .617(10) A 1 H H52' -.2564 .3811 .5849 .093 Uiso calc PR .617(10) A 1 H C1" -.3365(5) .1867(13) .6467(7) .062(6) Uani d PD .383(10) A 2 C F2" -.4125(5) .0852(11) .5436(6) .123(5) Uani d PD .383(10) A 2 F C2" -.4090(5) .1590(12) .6122(7) .095(10) Uani d PD .383(10) A 2 C C3" -.4787(5) .2053(19) .6425(12) .115(19) Uani d PD .383(10) A 2 C H3" -.5260 .1882 .6154 .138 Uiso calc PR .383(10) A 2 H C4" -.4770(8) .276(3) .7125(17) .105(14) Uani d PD .383(10) A 2 C H4" -.5238 .3064 .7348 .126 Uiso calc PR .383(10) A 2 H C5" -.4070(9) .3044(18) .7516(10) .089(8) Uani d PD .383(10) A 2 C H5" -.4069 .3499 .8015 .107 Uiso calc PR .383(10) A 2 H C6" -.3362(7) .2647(17) .7162(9) .093(8) Uani d PD .383(10) A 2 C H6" -.2887 .2908 .7394 .111 Uiso calc PR .383(10) A 2 H C6t" -.2616(4) .1469(9) .6061(8) .046(4) Uani d PD .383(10) A 2 C N1" -.2444(9) .0278(10) .6089(13) .066(7) Uani d PD .383(10) A 2 N N2" -.1782(8) -.0161(10) .5721(11) .050(4) Uani d PD .383(10) A 2 N C3t" -.1350(7) .0666(12) .5277(12) .056(7) Uani d PD .383(10) A 2 C N3" -.0689(13) .0221(16) .493(2) .069(7) Uani d PD .383(10) A 2 N H31" -.0561 -.0554 .4998 .083 Uiso calc PR .383(10) A 2 H H32" -.0391 .0710 .4640 .083 Uiso calc PR .383(10) A 2 H N4" -.1488(9) .1900(10) .5217(16) .059(7) Uani d PD .383(10) A 2 N C5t" -.2143(8) .2312(10) .5577(12) .072(9) Uani d PD .383(10) A 2 C N5" -.2359(10) .3509(10) .5434(16) .056(5) Uani d PD .383(10) A 2 N H51" -.2075 .3981 .5117 .068 Uiso calc PR .383(10) A 2 H H52" -.2780 .3802 .5659 .068 Uiso calc PR .383(10) A 2 H O1A .0630(2) .1600(4) .4007(4) .1088(16) Uani d . 1 . . O C1A .1326(4) .1625(6) .3780(5) .1027(19) Uani d . 1 . . C H1A .1591 .2388 .3795 .123 Uiso calc R 1 . . H N1A .1713(3) .0612(5) .3515(4) .0907(15) Uani d . 1 . . N C2A .2513(4) .0774(10) .3220(7) .144(4) Uani d . 1 . . C H2A1 .2719 -.0022 .3042 .173 Uiso calc R 1 . . H H2A2 .2832 .1102 .3666 .173 Uiso calc R 1 . . H H2A3 .2517 .1348 .2755 .173 Uiso calc R 1 . . H C3A .1379(7) -.0588(9) .3511(10) .170(5) Uani d . 1 . . C H3A1 .1754 -.1182 .3299 .204 Uiso calc R 1 . . H H3A2 .0921 -.0588 .3158 .204 Uiso calc R 1 . . H H3A3 .1232 -.0817 .4073 .204 Uiso calc R 1 . . H O1B -.3249(2) .5582(4) .5804(4) .0980(14) Uani d . 1 . . O C1B -.3907(3) .5592(5) .6087(4) .0766(14) Uani d . 1 . . C H1B -.4194 .4850 .6052 .092 Uiso calc R 1 . . H N1B -.4256(2) .6569(4) .6443(3) .0768(11) Uani d . 1 . . N C2B -.3860(5) .7758(7) .6472(8) .138(3) Uani d . 1 . . C H2B1 -.4188 .8361 .6753 .166 Uiso calc R 1 . . H H2B2 -.3753 .8038 .5910 .166 Uiso calc R 1 . . H H2B3 -.3374 .7669 .6774 .166 Uiso calc R 1 . . H C3B -.5048(4) .6498(9) .6770(6) .115(2) Uani d . 1 . . C H3B1 -.5193 .7296 .7005 .138 Uiso calc R 1 . . H H3B2 -.5073 .5866 .7200 .138 Uiso calc R 1 . . H H3B3 -.5404 .6287 .6324 .138 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .072(3) .052(2) .064(3) -.0006(18) .009(2) .0043(19) F2 .143(3) .104(2) .091(3) -.027(2) -.014(2) -.018(2) C2 .113(4) .065(3) .072(4) -.008(3) .016(3) -.006(3) C3 .152(6) .088(4) .093(5) -.020(4) .058(5) -.016(4) C4 .147(7) .087(5) .132(8) .001(4) .079(6) .010(4) C5 .079(3) .117(5) .112(6) .004(3) .034(4) .016(4) C6 .066(3) .085(3) .081(4) -.005(2) .015(2) .015(3) C6t .058(2) .0431(19) .068(3) .0000(16) .0017(19) .0023(18) N1 .066(2) .0485(18) .071(2) .0008(15) .0055(18) -.0032(17) N2 .067(2) .0464(17) .082(3) -.0044(15) .009(2) .0014(19) C3t .063(2) .042(2) .078(3) .0024(17) .002(2) .0012(19) N3 .067(2) .050(2) .122(4) -.0001(16) .020(2) -.007(2) N4 .0600(18) .0408(17) .090(3) .0013(13) .0079(19) .0023(18) C5t .065(2) .0425(19) .071(3) -.0029(17) -.002(2) .002(2) N5 .066(2) .0427(17) .116(4) -.0019(15) .020(2) -.002(2) C1' .079(11) .050(7) .053(5) -.001(6) .008(5) .008(4) F2' .127(5) .146(6) .101(5) .010(4) -.026(4) -.038(4) C2' .085(7) .051(7) .086(9) .013(4) .007(6) -.007(5) C3' .140(12) .054(9) .080(8) .016(7) .029(8) -.004(5) C4' .098(12) .082(11) .104(12) .023(7) .050(10) .010(8) C5' .098(15) .16(2) .112(16) .052(12) -.015(11) -.022(14) C6' .051(7) .105(10) .093(8) .015(6) .013(5) -.025(7) C6t' .056(6) .051(6) .055(6) .000(4) -.003(4) -.007(4) N1' .070(5) .037(4) .057(8) -.002(3) .008(4) -.007(3) N2' .069(5) .047(4) .067(8) -.003(3) .009(5) -.008(4) C3t' .084(10) .025(5) .089(9) -.003(5) .021(6) .004(4) N3' .081(9) .055(7) .115(12) .003(5) .042(9) -.010(6) N4' .057(8) .062(10) .094(10) .009(6) .019(7) .007(8) C5t' .074(9) .027(6) .082(10) -.005(6) -.010(7) .009(5) N5' .061(7) .046(5) .125(11) .008(3) .014(7) .000(4) C1" .049(12) .065(13) .071(11) .004(9) .016(8) -.013(10) F2" .089(6) .161(11) .118(8) .015(6) -.026(5) -.065(8) C2" .10(2) .11(2) .068(11) -.013(15) .009(11) .020(12) C3" .062(15) .09(2) .19(4) -.007(13) .08(2) .00(2) C4" .086(16) .066(14) .16(3) .024(11) .056(17) .014(14) C5" .120(17) .048(13) .100(15) .015(9) .048(12) -.004(9) C6" .154(19) .048(11) .076(13) .012(8) .053(13) -.014(7) C6t" .077(11) .032(7) .029(6) -.004(6) .002(5) -.003(4) N1" .089(11) .065(10) .044(11) .002(7) .001(6) -.009(6) N2" .061(7) .040(6) .048(10) -.001(4) .001(6) -.011(5) C3t" .035(8) .069(15) .064(10) .013(8) -.005(7) -.012(9) N3" .064(10) .022(6) .12(2) .011(5) .012(8) -.010(7) N4" .061(13) .012(8) .104(17) .000(7) .014(11) -.012(8) C5t" .049(12) .077(18) .091(18) .019(11) .031(12) -.020(12) N5" .035(6) .036(6) .098(12) .003(4) .011(8) .014(5) O1A .078(2) .091(3) .157(5) .014(2) .037(3) -.002(3) C1A .115(5) .081(4) .112(5) .006(3) .014(4) -.003(4) N1A .079(3) .107(4) .086(3) .028(3) .004(2) -.006(3) C2A .096(5) .194(10) .142(8) -.012(6) .016(5) -.022(7) C3A .194(9) .105(7) .211(13) -.015(6) .019(9) -.038(8) O1B .073(2) .079(2) .142(4) .0139(16) .026(2) -.002(2) C1B .073(3) .064(3) .093(4) .000(2) .005(3) -.002(3) N1B .074(2) .077(3) .079(3) .0065(19) .005(2) .001(2) C2B .119(5) .085(4) .211(10) .003(4) .026(6) -.030(6) C3B .091(4) .143(6) .111(6) .008(4) .031(4) -.012(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.382(7) no C1 C6t . 1.490(5) yes F2 C2 . 1.346(6) yes C2 C3 . 1.371(7) no C3 C4 . 1.344(11) no C4 C5 . 1.376(11) no C5 C6 . 1.394(7) no C6t N1 . 1.303(4) yes C6t C5t . 1.429(5) yes N1 N2 . 1.353(4) yes N2 C3t . 1.346(4) yes C3t N3 . 1.338(5) yes C3t N4 . 1.338(4) yes N4 C5t . 1.326(5) yes C5t N5 . 1.347(4) yes C1' C6' . 1.382(6) no C1' C2' . 1.382(7) no C1' C6t' . 1.490(5) no F2' C2' . 1.346(6) no C2' C3' . 1.372(7) no C3' C4' . 1.344(11) no C4' C5' . 1.376(11) no C5' C6' . 1.394(7) no C6t' N1' . 1.303(4) no C6t' C5t' . 1.430(5) no N1' N2' . 1.353(4) no N2' C3t' . 1.347(4) no C3t' N4' . 1.339(4) no C3t' N3' . 1.339(5) no N4' C5t' . 1.326(5) no C5t' N5' . 1.347(5) no C1" C2" . 1.382(7) no C1" C6" . 1.383(6) no C1" C6t" . 1.490(5) no F2" C2" . 1.346(6) no C2" C3" . 1.371(7) no C3" C4" . 1.344(11) no C4" C5" . 1.376(11) no C5" C6" . 1.394(7) no C6t" N1" . 1.303(4) no C6t" C5t" . 1.430(5) no N1" N2" . 1.353(4) no N2" C3t" . 1.347(4) no C3t" N4" . 1.339(4) no C3t" N3" . 1.339(5) no N4" C5t" . 1.326(5) no C5t" N5" . 1.347(5) no O1A C1A . 1.238(8) no C1A N1A . 1.333(8) no N1A C3A . 1.399(11) no N1A C2A . 1.448(9) no O1B C1B . 1.206(6) no C1B N1B . 1.326(7) no N1B C2B . 1.435(9) no N1B C3B . 1.446(8) no _cod_database_code 2010695