#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205105.cif $ #------------------------------------------------------------------------------ # # 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_2205105 loop_ _publ_author_name 'Cousson, A.' 'Nicola\"i, B.' 'Fillaux, F.' _publ_section_title ; Melamine (1,3,5-triazine-2,4,6-triamine): a neutron diffraction study at 14K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o222 _journal_page_last o224 _journal_paper_doi 10.1107/S160053680403332X _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C3 H6 N6' _chemical_formula_moiety 'C3 H6 N6' _chemical_formula_sum 'C3 H6 N6' _chemical_formula_weight 126.12 _chemical_name_systematic ; 1,3,5-triazine-2,4,6-triamine ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 113.30(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.4330(10) _cell_length_b 7.4580(10) _cell_length_c 7.2380(10) _cell_measurement_reflns_used 15 _cell_measurement_temperature 14 _cell_measurement_theta_max 44 _cell_measurement_theta_min 32 _cell_volume 517.25(14) _computing_cell_refinement ; DIF4N (modified linux version of DIF4; Stoe & Cie, 2000) ; _computing_data_collection ; DIF4N (modified linux version of DIF4; Stoe & Cie, 2000) ; _computing_data_reduction ; PRON (modified version of REDU4; Stoe & Cie, 2000) ; _computing_molecular_graphics ; CAMERON (Watkin et al., 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al., 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al., 2001) ; _computing_structure_solution ; CRYSTALS (Watkin et al., 2001) ; _diffrn_ambient_temperature 14 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type ; Orph\ee reactor (Saclay, France): 5-C2 four-circle ; _diffrn_measurement_method \w _diffrn_radiation_monochromator Cu_(220) _diffrn_radiation_probe neutron _diffrn_radiation_type ' neutron ' _diffrn_radiation_wavelength 0.83100 _diffrn_reflns_av_R_equivalents 0.08 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2714 _diffrn_reflns_theta_full 42.580 _diffrn_reflns_theta_max 42.580 _diffrn_reflns_theta_min 3.583 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 2 _diffrn_standards_number 450 _exptl_absorpt_coefficient_mu 0.121 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 1.00 _exptl_absorpt_correction_type none _exptl_crystal_colour ' white ' _exptl_crystal_density_diffrn 1.619 _exptl_crystal_description ' prism ' _exptl_crystal_F_000 204.000 _exptl_crystal_size_max 3.50 _exptl_crystal_size_mid 3.00 _exptl_crystal_size_min 3.00 _refine_diff_density_max 1.81 _refine_diff_density_min -1.67 _refine_ls_extinction_coef 17.2(5) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 1.1111 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 137 _refine_ls_number_reflns 1819 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0467 _refine_ls_shift/su_max 0.000257 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method Prince modified Chebychev polynomial, (Watkin, 1994) W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 1.42 -1.26 0.982 -0.228 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0438 _refine_ls_wR_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.0434 _reflns_number_gt 1819 _reflns_number_total 2327 _reflns_threshold_expression I>3.00\s(I) _cod_data_source_file lh6307.cif _cod_data_source_block I _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 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 517.26(14) _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 2205105 _cod_database_fobs_code 2205105 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z x+1/2,-y+1/2,z 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_occupancy _atom_site_type_symbol C1 0.17300(10) 0.65231(13) 0.07285(14) 0.0028 Uani 1.0000 C C2 0.12101(9) 0.51341(13) 0.31363(14) 0.0029 Uani 1.0000 C C3 0.06430(10) 0.80507(12) 0.24100(14) 0.0026 Uani 1.0000 C N1 0.22332(8) 0.64800(10) -0.07076(11) 0.0050 Uani 1.0000 N N2 0.12275(8) 0.36680(10) 0.42209(11) 0.0051 Uani 1.0000 N N3 0.01348(7) 0.96283(9) 0.27868(11) 0.0048 Uani 1.0000 N N4 0.06065(7) 0.66176(9) 0.35010(10) 0.0041 Uani 1.0000 N N5 0.11664(7) 0.80893(9) 0.09890(10) 0.0038 Uani 1.0000 N N6 0.18120(7) 0.50207(9) 0.18040(10) 0.0041 Uani 1.0000 N H1 0.2411(3) 0.7663(4) -0.1263(4) 0.0185 Uani 1.0000 H H2 0.2715(3) 0.5352(4) -0.0883(4) 0.0183 Uani 1.0000 H H3 0.1577(4) 0.2514(4) 0.3879(5) 0.0229 Uani 1.0000 H H4 0.0621(3) 0.3627(4) 0.5037(4) 0.0188 Uani 1.0000 H H5 -0.0184(3) 1.0510(3) 0.1610(4) 0.0176 Uani 1.0000 H H6 -0.0537(3) 0.9515(4) 0.3478(5) 0.0204 Uani 1.0000 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 0.0029(3) 0.0027(3) 0.0026(3) 0.0006(2) 0.0008(3) 0.0010(2) C2 0.0034(3) 0.0017(3) 0.0035(3) 0.0003(2) 0.0013(3) 0.0010(2) C3 0.0029(3) 0.0016(3) 0.0031(3) 0.0004(2) 0.0011(3) 0.0004(2) N1 0.0067(3) 0.0045(3) 0.0049(3) 0.0013(2) 0.0037(2) 0.00096(19) N2 0.0064(3) 0.0037(3) 0.0059(3) 0.00021(19) 0.0031(2) 0.0017(2) N3 0.0059(2) 0.0030(2) 0.0051(2) 0.00112(19) 0.0018(2) 0.00005(19) N4 0.0055(3) 0.0034(2) 0.0043(3) 0.00080(19) 0.0029(2) 0.00074(19) N5 0.0048(2) 0.0026(2) 0.0044(3) 0.00099(18) 0.0023(2) 0.00097(19) N6 0.0055(3) 0.0025(2) 0.0049(2) 0.00132(18) 0.0029(2) 0.00120(18) H1 0.0267(12) 0.0121(9) 0.0219(11) 0.0022(8) 0.0153(9) 0.0054(8) H2 0.0249(11) 0.0124(9) 0.0220(10) 0.0054(8) 0.0146(9) -0.0001(8) H3 0.0367(15) 0.0116(9) 0.0286(13) 0.0085(9) 0.0217(12) 0.0016(9) H4 0.0220(10) 0.0190(10) 0.0224(11) 0.0027(8) 0.0162(9) 0.0047(8) H5 0.0220(10) 0.0137(9) 0.0162(9) 0.0054(8) 0.0070(8) 0.0066(8) H6 0.0242(11) 0.0180(10) 0.0260(12) 0.0035(9) 0.0180(10) 0.0012(9) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O ' 0.0000 0.0000 'Varley F. Sears, Neutron News, vol 3, n3 (1992) p26-37' 'C ' 0.0000 0.0000 'Varley F. Sears, Neutron News, vol 3, n3 (1992) p26-37' 'N ' 0.0000 0.0000 'Varley F. Sears, Neutron News, vol 3, n3 (1992) p26-37' 'H ' 0.0000 0.0000 'Varley F. Sears, Neutron News, vol 3, n3 (1992) p26-37' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N1 C1 N5 117.02(8) yes N1 C1 N6 118.30(8) yes N5 C1 N6 124.68(8) yes N2 C2 N4 116.94(8) yes N2 C2 N6 117.77(8) yes N4 C2 N6 125.28(8) yes N3 C3 N4 117.88(8) yes N3 C3 N5 116.34(8) yes N4 C3 N5 125.76(8) yes C1 N1 H1 118.42(17) yes C1 N1 H2 118.91(17) yes H1 N1 H2 119.6(2) yes C2 N2 H3 118.49(18) yes C2 N2 H4 119.59(17) yes H3 N2 H4 119.0(2) yes C3 N3 H5 114.42(17) yes C3 N3 H6 115.30(17) yes H5 N3 H6 113.9(2) yes C2 N4 C3 114.53(7) yes C1 N5 C3 114.76(7) yes C1 N6 C2 114.87(7) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 N1 1.3376(12) yes C1 N5 1.3539(12) yes C1 N6 1.3475(12) yes C2 N2 1.3420(12) yes C2 N4 1.3497(12) yes C2 N6 1.3457(12) yes C3 N3 1.3618(12) yes C3 N4 1.3382(12) yes C3 N5 1.3420(12) yes N1 H1 1.017(3) yes N1 H2 1.013(3) yes N2 H3 1.003(3) yes N2 H4 1.022(3) yes N3 H5 1.022(3) yes N3 H6 1.013(3) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N3 C3 N5 C1 176.64(8) yes C3 N5 C1 N1 178.32(8) yes C3 N4 C2 N2 178.66(8) yes H1 N1 C1 N1 -94.89(7) yes H2 N1 C1 N5 176.29(17) yes H3 N2 C2 N6 -7.47(17) yes H4 N2 C2 N4 13.01(17) yes H5 N3 C3 N5 25.12(17) yes H6 N3 C3 N4 -21.30(17) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 7667 2 PubChem 7955