#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:30:04 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301811 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000356.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_4000356 loop_ _publ_author_name 'V. Enkelmann' _publ_section_title ; Imi-2 ; _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_moiety 'C12 H18 N4 O3 ' _chemical_formula_sum 'C12 H18 N4 O3' _chemical_formula_weight 266.301 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 92.2424(12) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.2688(3) _cell_length_b 11.7627(4) _cell_length_c 15.8656(7) _cell_measurement_reflns_used 105 _cell_measurement_temperature 120 _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 1355.48(9) _diffrn_measurement_device KappaCCD _diffrn_measurement_method CCD _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 -0.05054 _diffrn_orient_matrix_UB_12 -0.12687 _diffrn_orient_matrix_UB_13 -0.01675 _diffrn_orient_matrix_UB_21 -0.02670 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.08059 _diffrn_orient_matrix_UB_31 -0.05605 _diffrn_orient_matrix_UB_32 0.02210 _diffrn_orient_matrix_UB_33 -0.01857 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type ' MoK\a' _diffrn_radiation_wavelength_id all _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 11326 _diffrn_reflns_theta_max 28.98 _exptl_absorpt_coefficient_mu 0.10 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Cube _exptl_crystal_F_000 568 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.1035 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 173 _refine_ls_number_reflns 2383 _refine_ls_R_factor_gt 0.0517 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.010 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method= Tukey and Prince W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 3.39 -0.341 2.17 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0559 _reflns_d_resolution_high 0.61 _reflns_d_resolution_low 1.99 _reflns_limit_h_max 9 _reflns_limit_h_min 0 _reflns_limit_k_max 16 _reflns_limit_k_min 0 _reflns_limit_l_max 21 _reflns_limit_l_min -21 _reflns_number_total 3499 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C12 H18 N4 O3 ' _cod_database_code 4000356 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X+ 1/2,+Y+ 1/2,-Z+ 1/2' '+X+ 1/2,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type O1 0.13413(18) 0.24737(12) 0.55579(8) 0.0196 1.0000 Uani O2 0.20109(17) 0.02068(11) 0.59923(8) 0.0178 1.0000 Uani O3 0.11580(18) -0.17557(12) 0.70400(8) 0.0188 1.0000 Uani N2 -0.2731(2) 0.32805(15) 0.5470(1) 0.0208 1.0000 Uani N4 -0.0658(2) -0.39783(15) 0.7090(1) 0.0191 1.0000 Uani C1 -0.1345(3) 0.35086(16) 0.49834(11) 0.0165 1.0000 Uani C10 -0.0693(3) -0.31594(17) 0.76650(11) 0.0176 1.0000 Uani N1 -0.1929(2) 0.37524(13) 0.4188(1) 0.0170 1.0000 Uani N3 -0.2162(2) -0.32721(15) 0.8154(1) 0.0204 1.0000 Uani C2 -0.3812(3) 0.36803(17) 0.41588(12) 0.0211 1.0000 Uani C3 -0.4294(3) 0.33900(18) 0.49480(13) 0.0223 1.0000 Uani C11 -0.3124(3) -0.42158(19) 0.78870(12) 0.0226 1.0000 Uani C12 -0.2186(3) -0.46421(18) 0.72282(12) 0.0205 1.0000 Uani H1 -0.1175(2) 0.39014(13) 0.3716(1) 0.0168 1.0000 Uiso H3 -0.2468(2) -0.27021(15) 0.8627(1) 0.0198 1.0000 Uiso H21 -0.4548(3) 0.38583(17) 0.36248(12) 0.0227 1.0000 Uiso H31 -0.5584(3) 0.31490(18) 0.51620(13) 0.0277 1.0000 Uiso H111 -0.4448(3) -0.44458(19) 0.81340(12) 0.0276 1.0000 Uiso H121 -0.2595(3) -0.53261(18) 0.68762(12) 0.0201 1.0000 Uiso C4 0.0643(3) 0.35321(17) 0.52599(13) 0.0215 1.0000 Uani H41 0.0878(3) 0.41741(17) 0.57089(13) 0.0256 1.0000 Uiso H42 0.1386(3) 0.38181(17) 0.47459(13) 0.0256 1.0000 Uiso C5 0.1256(3) 0.16009(17) 0.49382(12) 0.0218 1.0000 Uani H51 -0.0116(3) 0.13589(17) 0.48352(12) 0.0263 1.0000 Uiso H52 0.1643(3) 0.19399(17) 0.43812(12) 0.0263 1.0000 Uiso C6 0.2571(3) 0.06762(17) 0.52198(12) 0.0206 1.0000 Uani H61 0.2538(3) 0.00442(17) 0.48038(12) 0.0218 1.0000 Uiso H62 0.3796(3) 0.10582(17) 0.52548(12) 0.0218 1.0000 Uiso C7 0.3295(3) -0.06211(17) 0.62991(12) 0.0192 1.0000 Uani H71 0.3297(3) -0.12581(17) 0.58941(12) 0.0186 1.0000 Uiso H72 0.4497(3) -0.02961(17) 0.63261(12) 0.0186 1.0000 Uiso C8 0.2747(3) -0.10545(18) 0.71414(12) 0.0202 1.0000 Uani H81 0.3797(3) -0.16235(18) 0.74044(12) 0.0198 1.0000 Uiso H82 0.2559(3) -0.02885(18) 0.75344(12) 0.0198 1.0000 Uiso C9 0.0744(3) -0.22762(18) 0.78157(11) 0.0220 1.0000 Uani H91 0.1945(3) -0.25852(18) 0.80387(11) 0.0284 1.0000 Uiso H92 0.0429(3) -0.17372(18) 0.82377(11) 0.0284 1.0000 Uiso loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C ' 'C ' 0.0033 0.0016 'Waasmaier & Kirfel, 1995' 'H ' 'H ' 0.0000 0.0000 'Waasmaier & Kirfel, 1995' 'O ' 'O ' 0.0106 0.0060 'Waasmaier & Kirfel, 1995' 'N ' 'N ' 0.0061 0.0033 'Waasmaier & Kirfel, 1995' loop_ _diffrn_radiation_wavelength 0.71073 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 85802725