#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012828.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_2012828 loop_ _publ_author_name 'Perp\'etuo, Genivaldo Julio' 'Janczak, Jan' _publ_section_title ; 3-Amino-1,2,4-triazine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o431 _journal_page_last o432 _journal_paper_doi 10.1107/S0108270102009733 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C3 H4 N4' _chemical_formula_sum 'C3 H4 N4' _chemical_formula_weight 96.10 _chemical_melting_point .448E-305 _chemical_name_common 3-amino-1,2,4-triazine _chemical_name_systematic ; 3-amino-1,2,4-triazine ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens refall _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 84.03(3) _cell_angle_beta 76.88(3) _cell_angle_gamma 77.81(3) _cell_formula_units_Z 2 _cell_length_a 5.2250(10) _cell_length_b 6.1660(10) _cell_length_c 7.0790(10) _cell_measurement_reflns_used 28 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 14 _cell_measurement_theta_min 8 _cell_volume 216.73(7) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990b)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.959 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method \w/2\q _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 0.013 _diffrn_reflns_av_sigmaI/netI 0.023 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2005 _diffrn_reflns_theta_full 28.22 _diffrn_reflns_theta_max 28.22 _diffrn_reflns_theta_min 2.96 _diffrn_standards_decay_% 0.7 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.106 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.972 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'face-indexed (SHELXTL; Sheldrick, 1990)' _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.473 _exptl_crystal_density_meas 1.47 _exptl_crystal_density_method flotation _exptl_crystal_description parallelepiped _exptl_crystal_F_000 100 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.18 _refine_diff_density_min -0.16 _refine_ls_extinction_coef 0.061(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 81 _refine_ls_number_reflns 1021 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.007 _refine_ls_R_factor_all 0.059 _refine_ls_R_factor_gt 0.034 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.0537P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.070 _refine_ls_wR_factor_ref 0.083 _reflns_number_gt 668 _reflns_number_total 1021 _reflns_threshold_expression I>2\s(I) _cod_data_source_file na1577.cif _cod_data_source_block I _cod_database_code 2012828 _cod_database_fobs_code 2012828 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 0.0622(2) 0.86837(18) 0.21037(17) 0.0517(4) Uani d . 1 . . N N2 0.2138(2) 0.67434(17) 0.15160(16) 0.0443(3) Uani d . 1 . . N C3 0.1087(2) 0.4881(2) 0.20347(18) 0.0388(3) Uani d . 1 . . C N4 -0.1390(2) 0.48287(18) 0.31155(16) 0.0431(3) Uani d . 1 . . N C5 -0.2827(3) 0.6771(2) 0.3636(2) 0.0478(4) Uani d . 1 . . C C6 -0.1826(3) 0.8721(3) 0.3126(2) 0.0561(4) Uani d . 1 . . C N7 0.2662(3) 0.29792(19) 0.14369(19) 0.0500(3) Uani d . 1 . . N H5 -0.464(3) 0.682(2) 0.443(2) 0.050(4) Uiso d . 1 . . H H1 0.204(3) 0.173(3) 0.161(2) 0.049(4) Uiso d . 1 . . H H2 0.411(3) 0.306(2) 0.064(2) 0.051(4) Uiso d . 1 . . H H6 -0.296(3) 1.026(3) 0.358(2) 0.062(4) Uiso d . 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 0.0538(7) 0.0364(6) 0.0614(8) -0.0142(5) 0.0021(6) -0.0076(5) N2 0.0423(6) 0.0340(6) 0.0539(7) -0.0122(5) 0.0011(5) -0.0049(5) C3 0.0401(7) 0.0347(7) 0.0410(7) -0.0115(5) -0.0035(5) -0.0020(5) N4 0.0399(6) 0.0406(6) 0.0475(6) -0.0142(5) -0.0005(5) -0.0025(5) C5 0.0386(7) 0.0477(8) 0.0532(8) -0.0104(6) 0.0021(6) -0.0072(6) C6 0.0528(9) 0.0425(8) 0.0649(10) -0.0065(7) 0.0051(7) -0.0109(7) N7 0.0463(7) 0.0332(6) 0.0642(8) -0.0138(5) 0.0075(6) -0.0046(5) 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 _geom_angle_publ_flag C6 N1 N2 119.10(10) y N1 N2 C3 118.10(10) y N7 C3 N4 118.60(10) y N7 C3 N2 116.40(10) y N4 C3 N2 124.90(10) y C5 N4 C3 115.00(10) y N4 C5 C6 121.80(10) y N4 C5 H5 118.1(8) n C6 C5 H5 120.1(8) n N1 C6 C5 121.00(10) y N1 C6 H6 117.5(9) n C5 C6 H6 121.5(9) n C3 N7 H1 120.8(9) n C3 N7 H2 117.2(10) n H1 N7 H2 120.1(14) 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 C6 . 1.316(2) y N1 N2 . 1.336(2) y N2 C3 . 1.357(2) y C3 N7 . 1.330(2) y C3 N4 . 1.351(2) y N4 C5 . 1.311(2) y C5 C6 . 1.393(2) y C5 H5 . 0.981(15) ? C6 H6 . 1.044(15) ? N7 H1 . 0.883(16) ? N7 H2 . 0.842(16) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N7 H1 N1 1_555 1_555 1_545 0.88(2) 2.13(2) 3.013(2) 178(2) yes N7 H2 N2 1_555 1_555 2_665 0.84(2) 2.21(2) 3.054(2) 178(2) yes