# Copyright The Royal Society of Chemistry, 1998 data_cuthpz _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [Cu2(SCN)2(C4H4N2)] _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C6 H4 Cu2 N4 S2' _chemical_formula_weight 323.33 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.792(2) _cell_length_b 13.877(4) _cell_length_c 6.548(2) _cell_angle_alpha 90.00 _cell_angle_beta 113.95(2) _cell_angle_gamma 90.00 _cell_volume 481.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 44 _cell_measurement_theta_min 20 _cell_measurement_theta_max 22 _exptl_crystal_description tablet _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.233 _exptl_crystal_density_method ? _exptl_crystal_F_000 316 _exptl_absorpt_coefficient_mu 9.195 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min 0.123 _exptl_absorpt_correction_T_max 0.287 _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ; Stoe Stadi-4 diffractometer with Oxford Cryosystems variable temperature device. ; _diffrn_measurement_method Omega-theta _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 4 _diffrn_reflns_number 2048 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_av_sigmaI/netI 0.0131 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 6.38 _diffrn_reflns_theta_max 70.20 _reflns_number_total 818 _reflns_number_observed 802 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Stoe DIF4' _computing_cell_refinement 'Stoe DIF4' _computing_data_reduction 'Stoe REDU4' _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+1.6129P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment Riding _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0057(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 817 _refine_ls_number_parameters 65 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0449 _refine_ls_R_factor_obs 0.0442 _refine_ls_wR_factor_all 0.1229 _refine_ls_wR_factor_obs 0.1217 _refine_ls_goodness_of_fit_all 1.123 _refine_ls_goodness_of_fit_obs 1.131 _refine_ls_restrained_S_all 1.149 _refine_ls_restrained_S_obs 1.131 _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 Cu1 Cu 0.68559(11) 0.68252(5) 0.13753(12) 0.0298(4) Uani 1 d . . S1 S 0.7911(2) 0.67058(8) -0.1721(2) 0.0257(4) Uani 1 d . . C2 C 1.1020(8) 0.6701(3) -0.0502(8) 0.0235(10) Uani 1 d . . N3 N 1.3220(8) 0.6688(3) 0.0313(7) 0.0327(10) Uani 1 d . . N4 N 0.8772(6) 0.5735(3) 0.3492(6) 0.0241(8) Uani 1 d . . C5 C 0.7522(8) 0.4985(3) 0.3809(8) 0.0278(10) Uani 1 d . . H5 H 0.5764(8) 0.4950(3) 0.2989(8) 0.033 Uiso 1 calc R . C6 C 0.8715(8) 0.4257(3) 0.5296(8) 0.0272(10) Uani 1 d . . H6 H 0.7751(8) 0.3743(3) 0.5468(8) 0.033 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 Cu1 0.0134(4) 0.0373(6) 0.0366(6) 0.0066(3) 0.0080(3) 0.0022(2) S1 0.0125(6) 0.0349(7) 0.0273(7) -0.0003(4) 0.0058(4) -0.0031(4) C2 0.016(2) 0.026(2) 0.027(2) -0.001(2) 0.008(2) -0.001(2) N3 0.022(2) 0.039(2) 0.037(2) -0.001(2) 0.012(2) 0.000(2) N4 0.017(2) 0.028(2) 0.028(2) -0.001(2) 0.0094(14) 0.0015(14) C5 0.013(2) 0.032(2) 0.036(3) 0.001(2) 0.008(2) -0.001(2) C6 0.016(2) 0.028(2) 0.035(2) 0.002(2) 0.008(2) -0.004(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 N3 1.940(4) 1_455 ? Cu1 N4 2.047(4) . ? Cu1 S1 2.3377(15) 4_576 ? Cu1 S1 2.349(2) . ? S1 C2 1.647(4) . ? S1 Cu1 2.3377(15) 4_575 ? C2 N3 1.165(7) . ? N3 Cu1 1.940(4) 1_655 ? N4 C5 1.332(6) . ? N4 C6 1.345(5) 3_766 ? C5 C6 1.379(7) . ? C6 N4 1.345(5) 3_766 ? 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 N3 Cu1 N4 112.4(2) 1_455 . ? N3 Cu1 S1 106.69(13) 1_455 4_576 ? N4 Cu1 S1 109.31(11) . 4_576 ? N3 Cu1 S1 107.96(14) 1_455 . ? N4 Cu1 S1 105.83(11) . . ? S1 Cu1 S1 114.75(5) 4_576 . ? C2 S1 Cu1 105.0(2) . 4_575 ? C2 S1 Cu1 101.4(2) . . ? Cu1 S1 Cu1 107.19(5) 4_575 . ? N3 C2 S1 178.4(5) . . ? C2 N3 Cu1 171.5(4) . 1_655 ? C5 N4 C6 116.1(4) . 3_766 ? C5 N4 Cu1 120.2(3) . . ? C6 N4 Cu1 123.6(3) 3_766 . ? N4 C5 C6 122.3(4) . . ? N4 C6 C5 121.5(4) 3_766 . ? _refine_diff_density_max 0.555 _refine_diff_density_min -0.890 _refine_diff_density_rms 0.124