#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003362.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_2003362 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 685 _journal_page_last 688 _publ_section_title ; 3,5-Diamino-6-(2-methylphenyl)-1,2,4-triazine Monohydrate: an Analogue of Lamotrigine ; _chemical_formula_moiety '2(C10 H11 N5),H2 O1' _chemical_formula_sum 'C20 H24 N10 O' _[local]_cod_chemical_formula_sum_orig 'C20 H24 N10 O1' _chemical_formula_weight 420.4 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2+x,1/2-y,1/2+z' _cell_length_a 9.672(2) _cell_length_b 11.690(2) _cell_length_c 19.184(4) _cell_angle_alpha 90 _cell_angle_beta 95.12(2) _cell_angle_gamma 90 _cell_volume 2160.4(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.29 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9 _cell_measurement_theta_max 32 _exptl_absorpt_coefficient_mu 0.73 _cell_measurement_temperature 293 _exptl_crystal_description 'prismatic' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Colourless' _chemical_compound_source 'Crystallized from acetonitrile' _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 8893 _reflns_number_total 4107 _reflns_number_observed 3373 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents 0.0081 _diffrn_reflns_theta_max 60 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _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 0.0566 _refine_ls_wR_factor_obs 0.0767 _refine_ls_goodness_of_fit_obs 1.37 _refine_ls_number_reflns 3373 _refine_ls_number_parameters 341 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme 'w = 1.0/[\s^2^(F) + 0.010180(F)^2^]' _refine_ls_shift/esd_max 0.640 _refine_diff_density_max 0.37 _refine_diff_density_min -0.27 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'SHELX76 (Sheldrick, 1976)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 -.1122(2) .4359(2) -.1331(1) .047(1) C2 -.0946(2) .4560(2) -.2028(1) .054(1) C3 -.1416(3) .5607(2) -.2326(1) .065(1) C4 -.2049(3) .6407(2) -.1938(2) .071(1) C5 -.2282(3) .6184(3) -.1253(2) .070(1) C6 -.1809(3) .5167(2) -.0947(1) .060(1) C21 -.0219(4) .3721(3) -.2456(2) .082(2) N1 .0897(2) .3437(2) -.0792(1) .055(1) N2 .1615(2) .2597(2) -.0450(1) .057(1) C3t .0912(2) .1658(2) -.0280(1) .046(1) N4 -.0451(2) .1482(1) -.0445(1) .046(1) C5t -.1142(2) .2323(2) -.0798(1) .043(1) C6t -.0440(2) .3352(2) -.0966(1) .047(1) N3 .1651(2) .0867(2) .0091(1) .058(1) N5 -.2488(2) .2193(2) -.0999(1) .056(1) C1' .8190(2) .1842(2) .1726(1) .045(1) C2' .8365(2) .2283(2) .2412(1) .051(1) C3' .9337(3) .1752(2) .2887(1) .065(1) C4' 1.0133(3) .0828(3) .2690(2) .072(1) C5' .9967(3) .0427(2) .2025(2) .072(2) C6' .8984(3) .0913(2) .1546(1) .058(1) C21' .7545(3) .3271(3) .2653(2) .073(1) N1' .6164(2) .1665(1) .0913(1) .044(1) N2' .5211(2) .2060(1) .0409(1) .045(1) C3t' .5309(2) .3161(2) .0224(1) .041(1) N4' .6306(2) .3899(1) .0469(1) .045(1) C5t' .7267(2) .3474(2) .0935(1) .047(1) C6t' .7157(2) .2320(2) .1184(1) .043(1) N3' .4354(2) .3548(2) -.0271(1) .050(1) N5' .8346(2) .4129(2) .1151(1) .070(1) O1A -.4651(2) .0562(2) -.0804(1) .077(1) H3 -.1278(3) .5781(2) -.2869(1) ? H4 -.2368(3) .7216(2) -.2172(2) ? H5 -.2825(3) .6798(3) -.0957(2) ? H6 -.1971(3) .4996(2) -.0407(1) ? H21 -.0063(4) .2929(3) -.2170(2) ? H22 .0743(4) .3979(3) -.2655(2) ? H23 -.1002(4) .3600(3) -.2887(2) ? H31 .2551(30) .1018(25) .0183(4) ? H32 .1200(4) .0163(33) .0236(18) ? H51 -.2976(32) .1610(27) -.0918(15) ? H52 -.2898(31) .2724(27) -.1249(15) ? H3' .9480(3) .2062(2) .3419(1) ? H4' 1.0882(3) .0434(3) .3067(2) ? H5' 1.0598(3) -.0275(2) .1870(2) ? H6' .8833(3) .0565(2) .1023(1) ? H21' .6629(3) .3502(3) .2319(2) ? H22' .8312(3) .3939(3) .2639(2) ? H23' .7274(3) .3162(3) .3183(2) ? H31' .3582(36) .2977(30) -.0318(16) ? H32' .4282(28) .4329(26) -.0408(14) ? H51' .8496(32) .4815(30) .0984(15) ? H52' .9059(31) .3857(26) .1404(16) ? H1A -.5028(34) .0910(30) -.0434(18) ? H2A -.5258(55) .0055(43) -.0940(25) ? _cod_database_code 2003362