#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100686.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_1100686 _chemical_formula_sum 'C3 H4 N4' _chemical_formula_weight 96.10 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.20950(10) _cell_length_b 14.1845(5) _cell_length_c 6.0638(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.545(2) _cell_angle_gamma 90.00 _cell_volume 439.01(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 1716 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method ? _exptl_crystal_F_000 200 _exptl_absorpt_coefficient_mu 0.105 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.4445 _exptl_absorpt_correction_T_max 0.4804 _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5927 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 29.51 _reflns_number_total 1172 _reflns_number_observed 850 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0508P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0561(139) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1172 _refine_ls_number_parameters 65 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0716 _refine_ls_R_factor_obs 0.0477 _refine_ls_wR_factor_all 0.1228 _refine_ls_wR_factor_obs 0.1124 _refine_ls_goodness_of_fit_all 1.010 _refine_ls_goodness_of_fit_obs 1.096 _refine_ls_restrained_S_all 1.010 _refine_ls_restrained_S_obs 1.096 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group N1 N 0.2475(2) 0.57512(8) 0.6820(2) 0.0380(3) Uani 1 d . . N2 N 0.3881(2) 0.60521(9) 0.8778(2) 0.0425(4) Uani 1 d . . N3 N 0.5427(2) 0.65253(8) 0.4825(2) 0.0363(3) Uani 1 d . . N4 N 0.1886(2) 0.56679(9) 0.2986(2) 0.0437(4) Uani 1 d . . H4A H 0.0511(2) 0.53328(9) 0.2989(2) 0.052 Uiso 1 calc R . H4B H 0.2345(2) 0.57994(9) 0.1736(2) 0.052 Uiso 1 calc R . C1 C 0.3303(3) 0.59827(9) 0.4917(2) 0.0316(3) Uani 1 d . . C2 C 0.6013(3) 0.65556(10) 0.8796(3) 0.0435(4) Uani 1 d . . H2B H 0.7023(3) 0.67519(10) 1.0161(3) 0.052 Uiso 1 calc R . C3 C 0.6765(3) 0.67962(10) 0.6789(2) 0.0395(4) Uani 1 d . . H3B H 0.8262(3) 0.71598(10) 0.6845(2) 0.047 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0373(6) 0.0486(7) 0.0290(6) 0.0000(5) 0.0089(5) -0.0059(5) N2 0.0461(7) 0.0528(8) 0.0289(7) -0.0022(5) 0.0078(5) -0.0051(6) N3 0.0375(6) 0.0373(6) 0.0355(6) 0.0026(5) 0.0105(5) -0.0031(5) N4 0.0446(7) 0.0599(9) 0.0270(6) 0.0001(5) 0.0077(5) -0.0168(6) C1 0.0316(7) 0.0343(7) 0.0295(7) 0.0034(5) 0.0079(5) 0.0012(5) C2 0.0455(8) 0.0501(9) 0.0329(7) -0.0061(6) 0.0033(6) -0.0063(7) C3 0.0357(8) 0.0392(8) 0.0435(8) -0.0018(6) 0.0075(6) -0.0053(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 N2 1.334(2) . ? N1 C1 1.351(2) . ? N2 C2 1.319(2) . ? N3 C3 1.312(2) . ? N3 C1 1.358(2) . ? N4 C1 1.330(2) . ? C2 C3 1.394(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 N1 C1 118.06(12) . . ? C2 N2 N1 119.48(12) . . ? C3 N3 C1 114.73(12) . . ? N4 C1 N1 117.04(12) . . ? N4 C1 N3 117.87(12) . . ? N1 C1 N3 125.08(12) . . ? N2 C2 C3 120.59(14) . . ? N3 C3 C2 122.00(13) . . ? _refine_diff_density_max 0.224 _refine_diff_density_min -0.179 _refine_diff_density_rms 0.038 1