data_MAF-49 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H6 N8 Zn' _chemical_formula_weight 243.55 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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P3121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' _cell_length_a 9.6963(15) _cell_length_b 9.6963(15) _cell_length_c 20.126(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1638.7(4) _cell_formula_units_Z 6 _cell_measurement_temperature 195(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 732 _exptl_absorpt_coefficient_mu 2.225 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5271 _exptl_absorpt_correction_T_max 0.6286 _exptl_absorpt_process_details "REQAB; Jacobson, 1998" _exptl_special_details ; ? ; _diffrn_ambient_temperature 195(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_type "XtaLAB P300DS" _diffrn_measurement_method "/w scan" _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8918 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 26.00 _reflns_number_total 2129 _reflns_number_gt 2090 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.2113P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.004(11) _refine_ls_number_reflns 2129 _refine_ls_number_parameters 139 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0190 _refine_ls_R_factor_gt 0.0186 _refine_ls_wR_factor_ref 0.0491 _refine_ls_wR_factor_gt 0.0489 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.05813(3) 0.50966(3) 0.416759(10) 0.01527(7) Uani 1 1 d . . . N1 N 0.3541(2) 0.8398(2) 0.51145(8) 0.0188(4) Uani 1 1 d . . . N2 N 0.4138(2) 0.8209(2) 0.45087(8) 0.0209(4) Uani 1 1 d . . . N3 N 0.1481(2) 0.6894(2) 0.44728(8) 0.0178(4) Uani 1 1 d . . . N4 N 0.0934(2) 0.7556(2) 0.55494(9) 0.0225(4) Uani 1 1 d . . . H41 H 0.010(3) 0.670(3) 0.5560(11) 0.027(7) Uiso 1 1 d . . . H42 H 0.140(3) 0.801(3) 0.5935(13) 0.029(7) Uiso 1 1 d . . . N5 N -0.2008(2) 0.5791(2) 0.37723(8) 0.0200(4) Uani 1 1 d . . . N6 N -0.3931(2) 0.5697(2) 0.31586(8) 0.0198(4) Uani 1 1 d . . . N7 N -0.3095(3) 0.7228(2) 0.34212(9) 0.0235(4) Uani 1 1 d . . . N8 N -0.0844(3) 0.8502(3) 0.41315(13) 0.0424(7) Uani 1 1 d . . . H81 H -0.0647 0.8373 0.4555 0.051 Uiso 1 1 d R . . H82 H -0.085(5) 0.927(5) 0.4109(15) 0.062(12) Uiso 1 1 d . . . C1 C 0.1969(3) 0.7603(3) 0.50748(9) 0.0175(5) Uani 1 1 d . . . C2 C 0.2881(3) 0.7313(3) 0.41569(10) 0.0180(4) Uani 1 1 d . . . C3 C 0.2988(3) 0.6828(3) 0.34543(9) 0.0221(5) Uani 1 1 d . . . H31 H 0.2793 0.7504 0.3144 0.026 Uiso 1 1 calc R . . H32 H 0.4085 0.7041 0.3375 0.026 Uiso 1 1 calc R . . C4 C -0.3271(3) 0.4883(3) 0.33705(9) 0.0166(4) Uani 1 1 d . . . C5 C -0.1978(3) 0.7208(3) 0.37865(11) 0.0233(5) Uani 1 1 d . . . 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 Zn1 0.01417(13) 0.01546(14) 0.01573(11) -0.00073(9) -0.00013(9) 0.00707(12) N1 0.0154(10) 0.0182(10) 0.0197(8) -0.0046(7) -0.0004(7) 0.0059(9) N2 0.0177(10) 0.0219(10) 0.0199(9) -0.0053(8) 0.0026(7) 0.0074(9) N3 0.0156(10) 0.0168(10) 0.0198(8) -0.0031(7) -0.0001(7) 0.0071(8) N4 0.0167(10) 0.0226(11) 0.0217(9) -0.0057(8) 0.0008(7) 0.0049(9) N5 0.0216(10) 0.0190(10) 0.0210(8) -0.0044(7) -0.0082(7) 0.0112(9) N6 0.0230(10) 0.0168(11) 0.0213(8) -0.0040(8) -0.0053(7) 0.0112(9) N7 0.0271(12) 0.0171(10) 0.0284(9) -0.0063(8) -0.0105(9) 0.0126(9) N8 0.0521(17) 0.0242(13) 0.0547(14) -0.0183(11) -0.0334(13) 0.0219(12) C1 0.0192(12) 0.0140(12) 0.0201(10) -0.0017(8) -0.0014(8) 0.0088(9) C2 0.0185(11) 0.0147(11) 0.0179(9) -0.0012(8) 0.0033(8) 0.0061(9) C3 0.0218(12) 0.0186(12) 0.0194(10) -0.0043(9) 0.0041(8) 0.0053(11) C4 0.0184(12) 0.0172(11) 0.0145(9) -0.0019(7) -0.0015(8) 0.0092(10) C5 0.0272(14) 0.0192(12) 0.0258(10) -0.0073(9) -0.0084(10) 0.0134(11) _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 Zn1 N1 1.9622(17) 4_456 ? Zn1 N6 1.9800(18) 5_665 ? Zn1 N3 1.9821(18) . ? Zn1 N5 1.9830(18) . ? N1 C1 1.322(3) . ? N1 N2 1.401(2) . ? N1 Zn1 1.9622(17) 4_566 ? N2 C2 1.297(3) . ? N3 C1 1.356(2) . ? N3 C2 1.364(3) . ? N4 C1 1.370(3) . ? N5 C5 1.359(3) . ? N5 C4 1.361(3) . ? N6 C4 1.311(3) . ? N6 N7 1.392(3) . ? N6 Zn1 1.9800(18) 5_565 ? N7 C5 1.317(3) . ? N8 C5 1.373(3) . ? C2 C3 1.510(3) . ? C3 C4 1.497(3) 5_665 ? C4 C3 1.497(3) 5_565 ? 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 N1 Zn1 N6 110.43(8) 4_456 5_665 ? N1 Zn1 N3 110.31(7) 4_456 . ? N6 Zn1 N3 95.01(8) 5_665 . ? N1 Zn1 N5 112.77(8) 4_456 . ? N6 Zn1 N5 113.81(7) 5_665 . ? N3 Zn1 N5 113.23(8) . . ? C1 N1 N2 107.62(16) . . ? C1 N1 Zn1 135.23(15) . 4_566 ? N2 N1 Zn1 116.29(13) . 4_566 ? C2 N2 N1 104.54(17) . . ? C1 N3 C2 102.86(18) . . ? C1 N3 Zn1 131.72(15) . . ? C2 N3 Zn1 122.28(14) . . ? C5 N5 C4 102.98(18) . . ? C5 N5 Zn1 131.95(16) . . ? C4 N5 Zn1 124.99(15) . . ? C4 N6 N7 108.63(17) . . ? C4 N6 Zn1 124.35(15) . 5_565 ? N7 N6 Zn1 126.72(14) . 5_565 ? C5 N7 N6 103.93(18) . . ? N1 C1 N3 110.96(18) . . ? N1 C1 N4 126.10(19) . . ? N3 C1 N4 122.8(2) . . ? N2 C2 N3 114.02(18) . . ? N2 C2 C3 122.13(19) . . ? N3 C2 C3 123.83(19) . . ? C4 C3 C2 114.61(17) 5_665 . ? N6 C4 N5 110.82(19) . . ? N6 C4 C3 125.27(19) . 5_565 ? N5 C4 C3 123.89(19) . 5_565 ? N7 C5 N5 113.6(2) . . ? N7 C5 N8 123.8(2) . . ? N5 C5 N8 122.5(2) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.293 _refine_diff_density_min -0.249 _refine_diff_density_rms 0.050