#------------------------------------------------------------------------------ #$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102215.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_2102215 loop_ _publ_author_name 'Fridman, Natalya' 'Kapon, Moshe' 'Sheynin, Yana' 'Kaftory, Menahem' _publ_section_title ; Different packing in three polymorphs of 2,4,6-trimethoxy-1,3,5-triazine ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 97 _journal_page_last 102 _journal_volume 60 _journal_year 2004 _chemical_formula_moiety 'C6 H9 N3 O3' _chemical_formula_sum 'C6 H9 N3 O3' _chemical_formula_weight 171.16 _chemical_name_systematic ; ? ; _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 14.0270(10) _cell_length_b 14.0270(10) _cell_length_c 7.0880(10) _cell_measurement_reflns_used 488 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.05 _cell_measurement_theta_min 1.82 _cell_volume 1207.8(2) _computing_cell_refinement 'DENZO SMN (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Nonius, 2001)' _computing_data_reduction 'DENZO SMN (Otwinowski & Minor 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 95 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method omega-scans _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0122 _diffrn_reflns_av_sigmaI/netI 0.0259 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 439 _diffrn_reflns_theta_full 25.05 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_theta_min 5.29 _diffrn_standards_decay_% none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_number none _exptl_absorpt_coefficient_mu 0.115 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.412 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'hexagonal rods' _exptl_crystal_F_000 540 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.089 _refine_diff_density_min -0.086 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 40 _refine_ls_number_reflns 238 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0379 _refine_ls_R_factor_gt 0.0320 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.2582P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0801 _refine_ls_wR_factor_ref 0.0818 _reflns_number_gt 204 _reflns_number_total 238 _reflns_threshold_expression >2\s(I) _[local]_cod_data_source_file bk5003.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' 'x, x-y, z+1/2' '-x+y, y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 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 0.0000 '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' N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol N1 0.0372(2) -0.07375(19) 0.4141(3) 0.0596(8) Uani d . 1 N C2 0.1031(2) 0.0353(2) 0.4148(3) 0.0574(10) Uani d . 1 C O3 0.20930(18) 0.06550(15) 0.4181(5) 0.0833(9) Uani d . 1 O C4 0.2881(3) 0.1831(3) 0.4224(7) 0.0990(16) Uani d . 1 C H4A 0.3616 0.1946 0.4245 0.114(16) Uiso calc R 1 H H4B 0.2761 0.2150 0.5333 0.118(16) Uiso calc R 1 H H4C 0.2788 0.2174 0.3121 0.125(17) Uiso calc R 1 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 N1 0.043(2) 0.0442(14) 0.0917(19) 0.0222(16) 0.0030(11) 0.0013(11) C2 0.0416(16) 0.050(2) 0.080(2) 0.0225(14) 0.0004(13) 0.0034(13) O3 0.0398(12) 0.0504(13) 0.156(2) 0.0197(10) 0.0047(12) 0.0067(13) C4 0.045(2) 0.056(2) 0.182(5) 0.0152(16) 0.005(2) 0.007(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance N1 C2 3 1.315(4) N1 C2 . 1.335(4) C2 N1 2 1.315(4) C2 O3 . 1.330(3) O3 C4 . 1.457(4) C4 H4A . 0.9600 C4 H4B . 0.9600 C4 H4C . 0.9600 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 C2 N1 C2 3 112.6(3) N1 C2 O3 2 119.7(2) N1 C2 N1 2 127.4(3) O3 C2 N1 . 112.9(2) C2 O3 C4 . 117.1(3) O3 C4 H4A . 109.5 O3 C4 H4B . 109.5 H4A C4 H4B . 109.5 O3 C4 H4C . 109.5 H4A C4 H4C . 109.5 H4B C4 H4C . 109.5 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion C2 N1 C2 N1 3 2 -0.8(5) C2 N1 C2 O3 3 . 178.7(2) N1 C2 O3 C4 2 . 0.5(4) N1 C2 O3 C4 . . -179.0(3)