data_MAF-49_C2H6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5.70 H8.09 N8 Zn' _chemical_formula_weight 254.05 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 9.663(3) _cell_length_b 9.663(3) _cell_length_c 20.224(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1635.2(8) _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 0.31 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 770 _exptl_absorpt_coefficient_mu 2.234 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.5443 _exptl_absorpt_correction_T_max 0.5943 _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 9084 _diffrn_reflns_av_R_equivalents 0.0529 _diffrn_reflns_av_sigmaI/netI 0.0784 _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 3.16 _diffrn_reflns_theta_max 26.00 _reflns_number_total 2136 _reflns_number_gt 1980 _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^)+(0.0481P)^2^+2.9275P] 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 Constr _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 -0.02(3) _refine_ls_number_reflns 2136 _refine_ls_number_parameters 138 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0546 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.1203 _refine_ls_wR_factor_gt 0.1117 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.011 _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 -0.06453(7) 0.50641(7) 0.41623(3) 0.0219(2) Uani 1 1 d . . . N1 N 0.3480(5) 0.8303(6) 0.51356(19) 0.0265(10) Uani 1 1 d . . . N2 N 0.4084(5) 0.8123(6) 0.4532(2) 0.0311(11) Uani 1 1 d . . . N3 N 0.1419(5) 0.6831(5) 0.4490(2) 0.0258(10) Uani 1 1 d . . . N4 N 0.0867(5) 0.7459(5) 0.5567(2) 0.0297(10) Uani 1 1 d . . . H41 H -0.0123 0.6519 0.5624 0.036 Uiso 1 1 d R . . H42 H 0.1191 0.7890 0.5979 0.036 Uiso 1 1 d R . . N5 N -0.2035(5) 0.5800(5) 0.3777(2) 0.0276(10) Uani 1 1 d . . . N6 N -0.3962(5) 0.5737(6) 0.3162(2) 0.0264(10) Uani 1 1 d . . . N7 N -0.3136(6) 0.7258(6) 0.3442(2) 0.0302(11) Uani 1 1 d . . . N8 N -0.0907(7) 0.8498(6) 0.4161(3) 0.0442(14) Uani 1 1 d . . . H81 H -0.1215 0.9234 0.4326 0.053 Uiso 1 1 d R . . H82 H -0.0482 0.8351 0.4541 0.053 Uiso 1 1 d R . . C1 C 0.1900(6) 0.7516(6) 0.5090(2) 0.0224(11) Uani 1 1 d . . . C2 C 0.2824(6) 0.7247(6) 0.4175(2) 0.0268(11) Uani 1 1 d . . . C3 C 0.2933(7) 0.6793(7) 0.3468(2) 0.0312(13) Uani 1 1 d . . . H31 H 0.2736 0.7484 0.3167 0.037 Uiso 1 1 calc R . . H32 H 0.4035 0.7012 0.3386 0.037 Uiso 1 1 calc R . . C4 C -0.3299(7) 0.4902(7) 0.3366(2) 0.0244(11) Uani 1 1 d . . . C5 C -0.2023(7) 0.7210(7) 0.3803(3) 0.0298(13) Uani 1 1 d . . . C6 C 0.193(3) 0.975(3) 0.3123(10) 0.075(8) Uiso 0.349(17) 1 d PDU A -1 H61 H 0.0815 0.9161 0.3273 0.090 Uiso 0.349(17) 1 calc PR A -1 H62 H 0.2266 1.0880 0.3072 0.090 Uiso 0.349(17) 1 calc PR A -1 H63 H 0.2611 0.9627 0.3449 0.090 Uiso 0.349(17) 1 calc PR A -1 C7 C 0.207(5) 0.907(4) 0.2453(12) 0.113(10) Uiso 0.349(17) 1 d PDU A -1 H71 H 0.3186 0.9355 0.2380 0.136 Uiso 0.349(17) 1 calc PR A -1 H72 H 0.1726 0.9518 0.2098 0.136 Uiso 0.349(17) 1 calc PR A -1 H73 H 0.1394 0.7903 0.2456 0.136 Uiso 0.349(17) 1 calc PR A -1 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 0.0203(3) 0.0226(3) 0.0219(3) -0.0006(2) -0.0004(2) 0.0101(3) N1 0.024(2) 0.032(3) 0.022(2) -0.0040(19) 0.0030(18) 0.013(2) N2 0.024(2) 0.035(3) 0.031(2) -0.008(2) 0.0023(19) 0.012(2) N3 0.023(2) 0.026(2) 0.027(2) -0.0055(18) 0.0004(18) 0.0106(19) N4 0.025(2) 0.034(3) 0.026(2) -0.0075(19) 0.0011(18) 0.011(2) N5 0.031(2) 0.027(2) 0.028(2) -0.0017(19) -0.0054(19) 0.017(2) N6 0.032(2) 0.025(2) 0.025(2) -0.0024(19) -0.0063(18) 0.016(2) N7 0.034(3) 0.026(2) 0.033(2) -0.009(2) -0.013(2) 0.016(2) N8 0.054(3) 0.028(3) 0.055(3) -0.016(2) -0.028(3) 0.024(3) C1 0.022(3) 0.020(3) 0.024(2) -0.004(2) -0.003(2) 0.010(2) C2 0.025(3) 0.026(3) 0.027(3) -0.003(2) 0.002(2) 0.011(2) C3 0.029(3) 0.028(3) 0.029(3) -0.005(2) 0.006(2) 0.009(3) C4 0.031(3) 0.026(3) 0.020(2) -0.003(2) -0.005(2) 0.017(2) C5 0.032(3) 0.025(3) 0.033(3) -0.006(2) -0.008(2) 0.015(2) _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 1.958(4) 4_456 ? Zn1 N5 1.968(4) . ? Zn1 N6 1.977(4) 5_665 ? Zn1 N3 1.982(4) . ? N1 C1 1.326(7) . ? N1 N2 1.400(6) . ? N1 Zn1 1.958(4) 4_566 ? N2 C2 1.300(7) . ? N3 C1 1.349(6) . ? N3 C2 1.365(7) . ? N4 C1 1.368(6) . ? N4 H41 0.9402 . ? N4 H42 0.9139 . ? N5 C5 1.357(7) . ? N5 C4 1.369(7) . ? N6 C4 1.322(7) . ? N6 N7 1.395(6) . ? N6 Zn1 1.977(4) 5_565 ? N7 C5 1.319(7) . ? N8 C5 1.377(7) . ? N8 H81 0.9577 . ? N8 H82 0.9143 . ? C2 C3 1.516(7) . ? C3 C4 1.484(8) 5_665 ? C3 H31 0.9900 . ? C3 H32 0.9900 . ? C4 C3 1.484(8) 5_565 ? C6 C7 1.5402(11) . ? C6 H61 0.9800 . ? C6 H62 0.9800 . ? C6 H63 0.9800 . ? C7 H71 0.9800 . ? C7 H72 0.9800 . ? C7 H73 0.9800 . ? 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 N5 112.9(2) 4_456 . ? N1 Zn1 N6 110.02(19) 4_456 5_665 ? N5 Zn1 N6 114.08(18) . 5_665 ? N1 Zn1 N3 109.64(19) 4_456 . ? N5 Zn1 N3 113.3(2) . . ? N6 Zn1 N3 95.66(19) 5_665 . ? C1 N1 N2 107.5(4) . . ? C1 N1 Zn1 136.4(4) . 4_566 ? N2 N1 Zn1 115.5(3) . 4_566 ? C2 N2 N1 104.6(4) . . ? C1 N3 C2 103.2(4) . . ? C1 N3 Zn1 132.5(4) . . ? C2 N3 Zn1 121.4(3) . . ? C1 N4 H41 119.7 . . ? C1 N4 H42 123.1 . . ? H41 N4 H42 106.2 . . ? C5 N5 C4 102.6(4) . . ? C5 N5 Zn1 133.0(4) . . ? C4 N5 Zn1 124.4(4) . . ? C4 N6 N7 108.6(4) . . ? C4 N6 Zn1 123.4(4) . 5_565 ? N7 N6 Zn1 127.7(3) . 5_565 ? C5 N7 N6 103.6(4) . . ? C5 N8 H81 117.4 . . ? C5 N8 H82 120.7 . . ? H81 N8 H82 98.9 . . ? N1 C1 N3 111.0(5) . . ? N1 C1 N4 125.6(5) . . ? N3 C1 N4 123.2(5) . . ? N2 C2 N3 113.7(4) . . ? N2 C2 C3 122.3(5) . . ? N3 C2 C3 124.0(5) . . ? C4 C3 C2 114.5(4) 5_665 . ? C4 C3 H31 108.6 5_665 . ? C2 C3 H31 108.6 . . ? C4 C3 H32 108.6 5_665 . ? C2 C3 H32 108.6 . . ? H31 C3 H32 107.6 . . ? N6 C4 N5 110.7(5) . . ? N6 C4 C3 125.5(5) . 5_565 ? N5 C4 C3 123.8(5) . 5_565 ? N7 C5 N5 114.5(5) . . ? N7 C5 N8 122.9(5) . . ? N5 C5 N8 122.5(5) . . ? C7 C6 H61 109.5 . . ? C7 C6 H62 109.5 . . ? H61 C6 H62 109.5 . . ? C7 C6 H63 109.5 . . ? H61 C6 H63 109.5 . . ? H62 C6 H63 109.5 . . ? C6 C7 H71 109.5 . . ? C6 C7 H72 109.5 . . ? H71 C7 H72 109.5 . . ? C6 C7 H73 109.5 . . ? H71 C7 H73 109.5 . . ? H72 C7 H73 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N1 N2 C2 0.0(6) . . . . ? Zn1 N1 N2 C2 172.8(4) 4_566 . . . ? N1 Zn1 N3 C1 -33.5(5) 4_456 . . . ? N5 Zn1 N3 C1 93.5(5) . . . . ? N6 Zn1 N3 C1 -147.2(5) 5_665 . . . ? N1 Zn1 N3 C2 123.5(4) 4_456 . . . ? N5 Zn1 N3 C2 -109.4(4) . . . . ? N6 Zn1 N3 C2 9.9(4) 5_665 . . . ? N1 Zn1 N5 C5 110.1(5) 4_456 . . . ? N6 Zn1 N5 C5 -123.4(5) 5_665 . . . ? N3 Zn1 N5 C5 -15.3(6) . . . . ? N1 Zn1 N5 C4 -72.8(4) 4_456 . . . ? N6 Zn1 N5 C4 53.7(5) 5_665 . . . ? N3 Zn1 N5 C4 161.8(4) . . . . ? C4 N6 N7 C5 -0.3(6) . . . . ? Zn1 N6 N7 C5 -175.2(4) 5_565 . . . ? N2 N1 C1 N3 -0.3(6) . . . . ? Zn1 N1 C1 N3 -170.9(4) 4_566 . . . ? N2 N1 C1 N4 -176.9(5) . . . . ? Zn1 N1 C1 N4 12.5(9) 4_566 . . . ? C2 N3 C1 N1 0.5(6) . . . . ? Zn1 N3 C1 N1 160.6(4) . . . . ? C2 N3 C1 N4 177.2(5) . . . . ? Zn1 N3 C1 N4 -22.7(8) . . . . ? N1 N2 C2 N3 0.4(6) . . . . ? N1 N2 C2 C3 178.3(5) . . . . ? C1 N3 C2 N2 -0.6(6) . . . . ? Zn1 N3 C2 N2 -163.4(4) . . . . ? C1 N3 C2 C3 -178.5(5) . . . . ? Zn1 N3 C2 C3 18.7(7) . . . . ? N2 C2 C3 C4 136.5(6) . . . 5_665 ? N3 C2 C3 C4 -45.7(8) . . . 5_665 ? N7 N6 C4 N5 -0.2(6) . . . . ? Zn1 N6 C4 N5 174.9(3) 5_565 . . . ? N7 N6 C4 C3 177.7(6) . . . 5_565 ? Zn1 N6 C4 C3 -7.1(8) 5_565 . . 5_565 ? C5 N5 C4 N6 0.7(6) . . . . ? Zn1 N5 C4 N6 -177.1(3) . . . . ? C5 N5 C4 C3 -177.3(5) . . . 5_565 ? Zn1 N5 C4 C3 4.9(8) . . . 5_565 ? N6 N7 C5 N5 0.8(7) . . . . ? N6 N7 C5 N8 178.8(5) . . . . ? C4 N5 C5 N7 -1.0(7) . . . . ? Zn1 N5 C5 N7 176.6(4) . . . . ? C4 N5 C5 N8 -179.0(5) . . . . ? Zn1 N5 C5 N8 -1.5(9) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.656 _refine_diff_density_min -0.633 _refine_diff_density_rms 0.119