#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003274.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_2003274 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 440 _journal_page_last 442 _publ_section_title ; A Lamotrigine Analogue: 3,5-Diamino-6-(2-fluorophenyl)-1,2,4- triazine Methanol Solvate ; _chemical_formula_moiety 'C9 H8 F1 N5,C1 H4 O1' _chemical_formula_sum 'C10 H12 F1 N5 O1' _chemical_formula_weight 237.2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,-y,-z' '-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 15.412(8) _cell_length_b 8.169(2) _cell_length_c 19.487(4) _cell_angle_alpha 90 _cell_angle_beta 110.91(3) _cell_angle_gamma 90 _cell_volume 2291.8(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17 _cell_measurement_theta_max 26 _exptl_absorpt_coefficient_mu 0.804 _cell_measurement_temperature 293 _exptl_crystal_description 'Prismatic' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Pale yellow' _chemical_compound_source 'Crystallized from methanol' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w-2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 8770 _reflns_number_total 4164 _reflns_number_observed 3095 _reflns_observed_criterion 'I>3\s(I)' _diffrn_reflns_av_R_equivalents 0.0185 _diffrn_reflns_theta_max 68 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% <10 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0579 _refine_ls_wR_factor_obs 0.0733 _refine_ls_goodness_of_fit_obs ? _refine_ls_number_reflns 3095 _refine_ls_number_parameters 362 _refine_ls_hydrogen_treatment 'see text' _refine_ls_weighting_scheme 'w = 1.0/[\s^2^(F) + 0.023475(F)^2^]' _refine_ls_shift/esd_max 0.774 _refine_diff_density_max 0.32 _refine_diff_density_min -0.26 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'SHELX' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .4913(1) .4602(3) .2357(1) .048(1) C2 .4744(2) .5255(3) .1671(1) .052(1) C3 .3873(2) .5406(4) .1136(2) .064(1) C4 .3121(2) .4856(4) .1295(2) .070(1) C5 .3249(2) .4189(4) .1981(2) .072(2) C6 .4137(2) .4074(3) .2509(2) .063(1) F2 .5471(1) .5819(2) .1494(1) .069(1) N1 .5979(1) .4970(2) .3589(1) .052(1) N2 .6802(1) .4815(3) .4143(1) .053(1) C3t .7496(2) .4114(3) .3983(1) .049(1) N4 .7434(1) .3521(2) .3325(1) .048(1) C5t .6610(1) .3634(3) .2788(1) .044(1) C6t .5858(2) .4444(3) .2922(1) .045(1) N3 .8306(2) .3930(3) .4536(1) .059(1) N5 .6505(1) .2929(3) .2150(1) .049(1) C1' 1.0568(2) .0207(3) .2819(1) .051(1) C2' 1.1302(2) .1009(3) .2699(1) .063(1) C3' 1.2193(2) .1002(4) .3206(2) .075(1) C4' 1.2381(2) .0157(4) .3857(2) .071(1) C5' 1.1667(2) -.0661(4) .3993(1) .067(1) C6' 1.0775(2) -.0641(3) .3480(1) .059(1) F2' 1.1141(1) .1862(3) .2083(1) .093(1) N1' .9473(1) -.0191(3) .1596(1) .057(1) N2' .8621(1) -.0173(3) .1075(1) .057(1) C3t' .7912(2) .0311(3) .1279(1) .051(1) N4' .7990(1) .0828(2) .1951(1) .049(1) C5t' .8839(1) .0851(3) .2457(1) .045(1) C6t' .9611(2) .0263(3) .2271(1) .048(1) N3' .7066(2) .0291(4) .0766(1) .063(2) N5' .8945(1) .1409(3) .3123(1) .054(1) O1A .5226(1) .3397(3) .5835(1) .063(1) C1A .4777(2) .2620(4) .5161(1) .072(2) O1B .0160(1) .2752(3) .4528(1) .076(1) C1B .0742(3) .2144(6) .5197(2) .102(3) H3 .3784(2) .5939(4) .0608(2) .1517(175) H4 .2431(2) .4942(4) .0887(2) .1069(119) H5 .2657(2) .3759(4) .2104(2) .0904(102) H6 .4228(2) .3572(3) .3043(2) .0434(56) H31 .8314(20) .4367(36) .4954(17) .0710(84) H32 .8830(19) .3780(31) .4430(14) .0533(65) H51 .5993(20) .2712(34) .1782(16) .0661(76) H52 .7004(18) .2409(33) .2135(14) .0518(64) H3' 1.2739(2) .1653(4) .3096(2) .0807(91) H4' 1.3079(2) .0130(4) .4258(2) .1089(27) H5' 1.1811(2) -.1316(4) .4503(1) .0886(100) H6' 1.0230(2) -.1292(3) .3591(1) .0162(36) H31' .7077(24) .0111(44) .0364(2) .0860(102) H32' .6586(21) .0615(36) .0892(16) .0647(78) H51' .9487(18) .1390(31) .3433(14) .0504(64) H52' .8385(22) .2179(43) .3121(18) .0877(96) H1A .4960(33) .4025(60) .5979(28) .1392(185) H2A .4286(2) .1883(4) .5306(1) .8689(323) H3A .5177(2) .1845(4) .4937(1) .1711(203) H4A .4406(2) .3521(4) .4757(1) .1443(166) H1B .0364 .3346 .4200 .2542(354) H2B .0312(3) .1608(6) .5470(2) .1647(209) H3B .1142(3) .3138(6) .5526(2) .2619(329) H4B .1207(3) .1226(6) .5127(2) .3342(323)