#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/05/2100578.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_2100578 loop_ _publ_author_name 'Tremayne, Maryjane' 'Kariuki, Benson M.' 'Chong, Samantha Y.' 'Seaton, Colin C.' _publ_section_title ; Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives ; _journal_coeditor_code BM5031 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 864 _journal_page_last 874 _journal_paper_doi 10.1107/S0108768106020921 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C12 H15 N3 O6' _chemical_formula_sum 'C12 H15 N3 O6' _chemical_formula_weight 297.27 _chemical_name_common triethyl-1,3,5-triazine-2,4,6-tricarboxylate _chemical_name_systematic ; triethyl-1,3,5-triazine-2,4,6-tricarboxylate ; _space_group_crystal_system hexagonal _space_group_IT_number 176 _space_group_name_Hall '-P 6c' _space_group_name_H-M_alt 'P 63/m' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P63/m _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 2 _cell_length_a 10.9830(3) _cell_length_b 10.9830(5) _cell_length_c 6.7555(2) _cell_measurement_temperature 293 _cell_volume 705.72(4) _computing_structure_refinement 'GSAS (Larson et al. 1994)' _computing_structure_solution 'POSSUM (Tremayne, Seaton 2002)' _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Bruker AXS D5000' _diffrn_radiation_monochromator Ge _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 0.973 _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.39900(10) _exptl_crystal_description powder _exptl_crystal_F_000 312 _refine_ls_goodness_of_fit_all 1.90 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 36 _refine_ls_number_restraints 32 _refine_ls_shift/su_max 0.0 _cod_data_source_file bm5031.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-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 N1 0.4656(2) 0.7739(2) 0.25 0.018(6) 1.0 C2 0.3608(4) 0.7997(5) 0.25 0.033(8) 1.0 C3 0.4133(6) 0.9502(5) 0.25 0.050(10) 1.0 O4 0.3118(4) 0.9825(3) 0.25 0.047(6) 1.0 O5 0.5357(7) 1.0388(9) 0.25 0.066(5) 1.0 C6 0.35250(10) 1.1314(3) 0.25 0.128(8) 1.0 C7 0.22010(10) 1.1413(2) 0.25 0.128(8) 1.0 H8 0.4145(2) 1.1825(4) 0.3818(2) 0.05 1.0 H9 0.1602 1.0913 0.378 0.05 1.0 H10 0.2472 1.2484 0.25 0.05 1.0 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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 N1 C2 1_555 5_565 119.9354 n N1 C2 N1 1_555 3_665 120.0646 n N1 C2 C3 1_555 1_555 110.7(4) n C2 C3 O4 1_555 1_555 113.3(5) n C2 C3 O5 1_555 1_555 124.6(7) n O4 C3 O5 1_555 1_555 122.1(6) n C3 O4 C6 1_555 1_555 118.0(4) n O4 C6 C7 1_555 1_555 108.2(2) n O4 C6 H8 1_555 -4_556 109.8(2) n C7 C6 H8 1_555 -4_556 109.8(2) n H8 C6 H8 1_555 -4_556 109.522(2) n C6 C7 H9 1_555 -4_556 109.00(6) n C6 C7 H10 1_555 1_555 109.4882 n H9 C7 H9 1_555 -4_556 109.489(2) n H9 C7 H10 -4_556 1_555 109.00 n 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 N1 C2 1_555 1.316(6) n C2 C3 1_555 1.453(7) n C3 O4 1_555 1.328(8) n C3 O5 1_555 1.200(10) n O4 C6 1_555 1.464(4) n C6 C7 1_555 1.512(3) n C6 H8 1_555 1.091(3) n C7 H9 1_555 1.06000 n C7 H10 1_555 1.06000 n loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 13478