data_MAF-2-C2H2-0.10 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6.21 H10.21 Cu N3' _chemical_formula_weight 190.41 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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M R-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' _cell_length_a 19.6307(14) _cell_length_b 19.6307(14) _cell_length_c 14.2594(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4758.9(6) _cell_formula_units_Z 18 _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 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.196 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1754 _exptl_absorpt_coefficient_mu 2.011 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6775 _exptl_absorpt_correction_T_max 0.6892 _exptl_absorpt_process_details SADABS _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 CCD _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 8264 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 25.98 _reflns_number_total 2077 _reflns_number_gt 1796 _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^)+(0.0344P)^2^+9.9220P] 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_number_reflns 2077 _refine_ls_number_parameters 100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0329 _refine_ls_wR_factor_ref 0.0845 _refine_ls_wR_factor_gt 0.0795 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 Cu1 Cu 0.415121(17) 0.451764(17) 0.56183(2) 0.03244(13) Uani 1 1 d . . . N1 N 0.50564(12) 0.54753(12) 0.61246(14) 0.0347(5) Uani 1 1 d . . . N2 N 0.57447(11) 0.58574(12) 0.56113(14) 0.0334(5) Uani 1 1 d . . . N3 N 0.58865(12) 0.65529(11) 0.68979(14) 0.0323(4) Uani 1 1 d . . . C1 C 0.51699(15) 0.59089(15) 0.68880(18) 0.0360(6) Uani 1 1 d . . . C2 C 0.45817(19) 0.57006(19) 0.7660(2) 0.0604(9) Uani 1 1 d . . . H2A H 0.4099 0.5205 0.7490 0.072 Uiso 1 1 calc R . . H2B H 0.4797 0.5599 0.8237 0.072 Uiso 1 1 calc R . . C3 C 0.4364(3) 0.6302(3) 0.7869(4) 0.118(2) Uani 1 1 d . . . H3A H 0.3996 0.6127 0.8398 0.177 Uiso 1 1 calc R . . H3B H 0.4114 0.6380 0.7317 0.177 Uiso 1 1 calc R . . H3C H 0.4837 0.6798 0.8031 0.177 Uiso 1 1 calc R . . C4 C 0.62205(14) 0.64940(14) 0.60966(17) 0.0328(5) Uani 1 1 d . . . C5 C 0.70294(16) 0.70796(17) 0.5792(2) 0.0506(8) Uani 1 1 d . . . H5A H 0.7069 0.7601 0.5729 0.061 Uiso 1 1 calc R . . H5B H 0.7131 0.6927 0.5169 0.061 Uiso 1 1 calc R . . C6 C 0.7646(2) 0.7142(3) 0.6474(3) 0.0906(14) Uani 1 1 d . . . H6A H 0.8168 0.7537 0.6249 0.136 Uiso 1 1 calc R . . H6B H 0.7619 0.6632 0.6524 0.136 Uiso 1 1 calc R . . H6C H 0.7551 0.7299 0.7091 0.136 Uiso 1 1 calc R . . C7 C 0.615(5) 0.460(4) 0.704(6) 0.15(3) Uiso 0.104(13) 1 d P . . H7 H 0.5831 0.4665 0.6589 0.184 Uiso 0.104(13) 1 calc PR . . C8 C 0.655(7) 0.452(6) 0.760(8) 0.24(6) Uiso 0.104(13) 1 d P . . H8 H 0.6865 0.4448 0.8048 0.292 Uiso 0.104(13) 1 calc PR . . 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 Cu1 0.02874(18) 0.03244(19) 0.0279(2) -0.00345(12) 0.00692(12) 0.00912(13) N1 0.0319(10) 0.0319(10) 0.0297(11) -0.0057(9) 0.0085(9) 0.0080(9) N2 0.0295(10) 0.0323(11) 0.0289(11) -0.0060(8) 0.0036(8) 0.0084(9) N3 0.0384(11) 0.0276(10) 0.0287(11) -0.0057(8) -0.0033(9) 0.0149(9) C1 0.0416(14) 0.0342(13) 0.0277(13) -0.0067(10) 0.0025(11) 0.0155(11) C2 0.0565(19) 0.0596(19) 0.0427(17) -0.0174(15) 0.0170(15) 0.0122(16) C3 0.094(3) 0.098(3) 0.153(5) -0.028(3) 0.059(3) 0.041(3) C4 0.0318(12) 0.0302(12) 0.0304(13) -0.0046(10) -0.0009(10) 0.0109(10) C5 0.0367(14) 0.0433(16) 0.0482(17) -0.0136(13) 0.0036(13) 0.0024(12) C6 0.0386(18) 0.120(4) 0.092(3) -0.016(3) -0.0075(19) 0.023(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 Cu1 N2 1.952(2) 10_666 ? Cu1 N1 1.968(2) . ? Cu1 N3 1.9690(19) 14_456 ? N1 C1 1.330(3) . ? N1 N2 1.382(3) . ? N2 C4 1.321(3) . ? N2 Cu1 1.952(2) 10_666 ? N3 C1 1.341(3) . ? N3 C4 1.351(3) . ? N3 Cu1 1.9690(19) 15_556 ? C1 C2 1.496(4) . ? C2 C3 1.472(5) . ? C4 C5 1.485(3) . ? C5 C6 1.508(5) . ? C7 C8 1.18(13) . ? 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 Cu1 N1 118.37(8) 10_666 . ? N2 Cu1 N3 125.61(8) 10_666 14_456 ? N1 Cu1 N3 115.99(8) . 14_456 ? C1 N1 N2 106.29(19) . . ? C1 N1 Cu1 133.94(17) . . ? N2 N1 Cu1 119.67(15) . . ? C4 N2 N1 105.83(19) . . ? C4 N2 Cu1 132.03(17) . 10_666 ? N1 N2 Cu1 121.97(15) . 10_666 ? C1 N3 C4 103.63(19) . . ? C1 N3 Cu1 129.26(17) . 15_556 ? C4 N3 Cu1 125.99(16) . 15_556 ? N1 C1 N3 111.9(2) . . ? N1 C1 C2 124.6(2) . . ? N3 C1 C2 123.5(2) . . ? C3 C2 C1 115.0(3) . . ? N2 C4 N3 112.3(2) . . ? N2 C4 C5 123.7(2) . . ? N3 C4 C5 123.9(2) . . ? C4 C5 C6 112.2(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.98 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.610 _refine_diff_density_min -0.278 _refine_diff_density_rms 0.069