# CIF for [Cu2(F4TCNQ)(EtCN)2] data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H10 Cu2 F4 N6' _chemical_formula_weight 513.40 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' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M I2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.0785(6) _cell_length_b 7.5317(3) _cell_length_c 12.8559(8) _cell_angle_alpha 90.00 _cell_angle_beta 110.743(7) _cell_angle_gamma 90.00 _cell_volume 912.61(9) _cell_formula_units_Z 2 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 1755 _cell_measurement_theta_min 4.8250 _cell_measurement_theta_max 74.2007 _exptl_crystal_description 'Spike' _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.1190 _exptl_crystal_size_mid 0.0410 _exptl_crystal_size_min 0.0319 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.868 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 508 _exptl_absorpt_coefficient_mu 3.418 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.87465 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.2273 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2900 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 4.83 _diffrn_reflns_theta_max 67.43 _reflns_number_total 885 _reflns_number_gt 816 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _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^)+(0.0546P)^2^+0.2813P] 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_number_reflns 885 _refine_ls_number_parameters 84 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0309 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0801 _refine_ls_wR_factor_gt 0.0791 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.119 _refine_ls_shift/su_max 0.000 _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 0.33779(4) 0.0000 0.05854(3) 0.0256(2) Uani 1 2 d S . . F1 F 0.45817(14) 0.18589(16) 0.39196(10) 0.0304(3) Uani 1 1 d . . . N1 N 0.36570(19) 0.2189(2) 0.13862(14) 0.0279(4) Uani 1 1 d . . . C7 C 0.1725(4) 0.0000 -0.3919(3) 0.0391(8) Uani 1 2 d SD . . C2 C 0.4059(3) 0.5000 0.2573(2) 0.0246(6) Uani 1 2 d S . . N2 N 0.3051(3) 0.0000 -0.0988(2) 0.0302(6) Uani 1 2 d S . . C1 C 0.3834(2) 0.3439(3) 0.19408(17) 0.0253(4) Uani 1 1 d . . . C4 C 0.4776(2) 0.3455(3) 0.44294(17) 0.0239(4) Uani 1 1 d . . . C5 C 0.3071(3) 0.0000 -0.1869(3) 0.0368(7) Uani 1 2 d S . . C3 C 0.4523(3) 0.5000 0.3785(2) 0.0233(6) Uani 1 2 d S . . C6 C 0.3145(4) 0.0000 -0.2986(3) 0.0628(13) Uani 1 2 d S . . H6A H 0.3683 -0.1060 -0.3064 0.075 Uiso 0.50 1 calc PR . . H6B H 0.3683 0.1060 -0.3064 0.075 Uiso 0.50 1 calc PR . . H7A H 0.117(4) -0.107(4) -0.389(4) 0.094 Uiso 1 1 d D . . H7B H 0.190(7) 0.0000 -0.463(3) 0.094 Uiso 1 2 d SD . . 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 0.0310(3) 0.0218(3) 0.0217(3) 0.000 0.00657(19) 0.000 F1 0.0481(7) 0.0172(5) 0.0246(6) -0.0023(4) 0.0112(5) -0.0005(5) N1 0.0388(10) 0.0225(9) 0.0211(8) 0.0008(7) 0.0088(7) 0.0003(7) C7 0.0455(19) 0.0437(19) 0.0255(16) 0.000 0.0092(15) 0.000 C2 0.0293(13) 0.0199(13) 0.0241(14) 0.000 0.0090(11) 0.000 N2 0.0339(13) 0.0330(14) 0.0213(13) 0.000 0.0069(10) 0.000 C1 0.0270(9) 0.0260(10) 0.0225(9) 0.0040(8) 0.0084(8) 0.0013(8) C4 0.0268(9) 0.0190(9) 0.0264(10) -0.0031(8) 0.0099(8) -0.0011(7) C5 0.0289(15) 0.049(2) 0.0290(17) 0.000 0.0062(13) 0.000 C3 0.0229(12) 0.0218(13) 0.0258(14) 0.000 0.0094(11) 0.000 C6 0.0361(19) 0.128(4) 0.0269(18) 0.000 0.0138(15) 0.000 _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 N1 1.9108(17) . ? Cu1 N1 1.9108(17) 6 ? Cu1 N2 1.931(3) . ? F1 C4 1.350(2) . ? N1 C1 1.156(3) . ? C7 C6 1.507(5) . ? C2 C1 1.401(3) . ? C2 C1 1.401(3) 6_565 ? C2 C3 1.460(4) . ? N2 C5 1.140(4) . ? C4 C4 1.374(4) 2_656 ? C4 C3 1.398(3) . ? C5 C6 1.464(5) . ? C3 C4 1.398(3) 6_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 Cu1 N1 119.25(10) . 6 ? N1 Cu1 N2 120.15(5) . . ? N1 Cu1 N2 120.15(5) 6 . ? C1 N1 Cu1 174.84(16) . . ? C1 C2 C1 114.1(3) . 6_565 ? C1 C2 C3 122.94(13) . . ? C1 C2 C3 122.94(13) 6_565 . ? C5 N2 Cu1 169.8(3) . . ? N1 C1 C2 177.3(2) . . ? F1 C4 C4 117.06(10) . 2_656 ? F1 C4 C3 119.27(19) . . ? C4 C4 C3 123.68(13) 2_656 . ? N2 C5 C6 178.2(3) . . ? C4 C3 C4 112.6(3) 6_565 . ? C4 C3 C2 123.67(13) 6_565 . ? C4 C3 C2 123.67(13) . . ? C5 C6 C7 114.6(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 67.43 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.432 _refine_diff_density_min -0.288 _refine_diff_density_rms 0.078