# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_wt0063w-TCLau097 #Cu(2,5-Me2pyz)0.5[N(CN)2]2 _database_code_CSD 171329 _journal_coden_Cambridge 440 _publ_requested_journal 'New Journal of Chemistry' loop_ _publ_author_name 'Gao, Song' 'Lau, Tai Chu' 'Wong, Wing-Tak' 'Yeung, Wai-Fun' _publ_contact_author_name 'Dr Tai Chu Lau' _publ_contact_author_address ; Biology and Chemistry City University of Hong Kong Tat Chee Avenue, Kowloon Tong Hong Kong CHINA ; _publ_contact_author_email 'BHTCLAU@CITYU.EDU.HK' _publ_section_title ; Antiferromagnetic ordering in a novel five-connected 3-D polymer {Cu(2,5-Me2pyz)0.5[N(CN)2]2}n (2,5-Me2pyz = 2,5-dimethylpyrazine) ; #------------------------------------------------------------------------------ _audit_creation_date 'Sun Jul 19 20:00:08 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 7.417(1) _cell_length_b 9.686(1) _cell_length_c 13.661(1) _cell_angle_alpha 90 _cell_angle_beta 93.30(1) _cell_angle_gamma 90 _cell_volume 979.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.090 _exptl_crystal_density_diffrn 1.693 _exptl_crystal_density_meas ? _chemical_formula_weight 249.70 _chemical_formula_analytical ? _chemical_formula_sum 'C7 H4 Cu N7 ' _chemical_formula_moiety 'C7 H4 Cu N7 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 496.00 _exptl_absorpt_coefficient_mu 2.205 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'unknown' _diffrn_measurement_method 'omega scans with profile analysis' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h ? _diffrn_standard_refln_index_k ? _diffrn_standard_refln_index_l ? _diffrn_reflns_number 6072 _reflns_number_total 2300 _reflns_number_observed 1898 _reflns_observed_criterion 1.50 _diffrn_reflns_av_R_equivalents 2.11 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 4 0.320 1.265 'International Tables' N 0 28 0.006 0.003 'International Tables' C 0 28 0.003 0.002 'International Tables' H 0 16 0.000 0.000 'International Tables' #------------------------------------------------------------------------------ loop_ _atom_site_label _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_calc_flag _atom_site_calc_attached_atom Cu(1) 0.18241(4) 0.33683(3) 0.34760(2) 0.0371(1) Uij ? ? N(1) 0.3760(3) 0.4334(2) 0.4371(2) 0.0357(6) Uij ? ? N(2) 0.1021(4) 0.2420(3) 0.4659(2) 0.0567(8) Uij ? ? N(3) 0.0162(4) 0.2216(3) 0.2665(2) 0.0593(8) Uij ? ? N(4) -0.1934(4) 0.0859(6) 0.1675(3) 0.104(2) Uij ? ? N(5) 0.0034(4) 0.5148(3) 0.3352(2) 0.0594(8) Uij ? ? N(6) 0.3363(4) 0.3643(3) 0.2358(2) 0.0550(8) Uij ? ? N(7) 0.5286(7) 0.4013(4) 0.1024(3) 0.121(2) Uij ? ? C(1) 0.3525(3) 0.5640(3) 0.4647(2) 0.0395(7) Uij ? ? C(2) 0.5249(4) 0.3672(3) 0.4722(2) 0.0396(7) Uij ? ? C(3) 0.5569(5) 0.2208(4) 0.4428(3) 0.063(1) Uij ? ? C(4) 0.0618(5) 0.1803(3) 0.5304(3) 0.060(1) Uij ? ? C(5) -0.0938(4) 0.1614(3) 0.2253(2) 0.0486(8) Uij ? ? C(6) -0.1397(4) 0.5530(3) 0.3266(2) 0.0478(8) Uij ? ? C(7) 0.4232(5) 0.3754(4) 0.1714(2) 0.0557(9) Uij ? ? H(1) 0.2475 0.6118 0.4402 0.0473 Uij ? ? H(2) 0.6677 0.1894 0.4732 0.0762 Uij ? ? H(3) 0.4609 0.1645 0.4629 0.0762 Uij ? ? H(4) 0.5622 0.2157 0.3735 0.0762 Uij ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.0329(2) 0.0425(2) 0.0355(2) -0.0051(1) -0.0015(1) -0.0042(1) N(1) 0.032(1) 0.040(1) 0.035(1) -0.0012(9) -0.0024(9) -0.0021(9) N(2) 0.064(2) 0.062(2) 0.045(1) -0.019(1) 0.011(1) 0.000(1) N(3) 0.052(2) 0.069(2) 0.055(2) -0.018(1) -0.006(1) -0.009(1) N(4) 0.053(2) 0.171(5) 0.087(3) -0.032(2) 0.004(2) -0.064(3) N(5) 0.047(1) 0.059(2) 0.070(2) 0.011(1) -0.011(1) -0.007(1) N(6) 0.056(2) 0.066(2) 0.044(1) -0.011(1) 0.009(1) -0.012(1) N(7) 0.200(4) 0.066(2) 0.108(3) -0.032(3) 0.108(3) -0.029(2) C(1) 0.035(1) 0.041(1) 0.041(1) 0.004(1) -0.005(1) -0.001(1) C(2) 0.037(1) 0.038(1) 0.043(1) 0.004(1) -0.004(1) -0.004(1) C(3) 0.058(2) 0.046(2) 0.083(2) 0.012(1) -0.020(2) -0.020(2) C(4) 0.073(2) 0.049(2) 0.059(2) -0.003(2) 0.024(2) -0.005(2) C(5) 0.043(2) 0.063(2) 0.039(1) -0.005(1) -0.003(1) -0.006(1) C(6) 0.046(2) 0.052(2) 0.045(2) 0.004(1) -0.009(1) 0.006(1) C(7) 0.073(2) 0.046(2) 0.048(2) -0.005(2) 0.011(2) -0.010(1) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1898 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0345 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0448 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.451 _refine_ls_shift/esd_max 0.0090 _refine_ls_shift/esd_mean ? _refine_diff_density_min -0.49 _refine_diff_density_max 0.57 #------------------------------------------------------------------------------ _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) N(1) 2.057(2) ? ? yes Cu(1) N(2) 1.980(3) ? ? yes Cu(1) N(3) 1.959(3) ? ? yes Cu(1) N(5) 2.177(3) ? ? yes Cu(1) N(6) 1.976(3) ? ? yes N(1) C(1) 1.334(4) ? ? yes N(1) C(2) 1.341(3) ? ? yes N(2) C(4) 1.120(5) ? ? yes N(3) C(5) 1.127(4) ? ? yes N(4) C(5) 1.280(5) ? ? yes N(4) C(6) 1.285(5) ? ? yes N(5) C(6) 1.123(4) ? ? yes N(6) C(7) 1.126(5) ? ? yes N(7) C(4) 1.297(6) ? ? yes N(7) C(7) 1.283(6) ? ? yes C(1) C(2) 1.387(4) ? ? yes C(2) C(3) 1.497(5) ? ? yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Cu(1) N(2) 87.6(1) ? ? ? yes N(1) Cu(1) N(3) 172.2(1) ? ? ? yes N(1) Cu(1) N(5) 95.05(10) ? ? ? yes N(1) Cu(1) N(6) 89.07(10) ? ? ? yes N(2) Cu(1) N(3) 89.3(1) ? ? ? yes N(2) Cu(1) N(5) 102.7(1) ? ? ? yes N(2) Cu(1) N(6) 155.1(1) ? ? ? yes N(3) Cu(1) N(5) 92.6(1) ? ? ? yes N(3) Cu(1) N(6) 90.7(1) ? ? ? yes N(5) Cu(1) N(6) 102.1(1) ? ? ? yes Cu(1) N(1) C(1) 120.1(2) ? ? ? yes Cu(1) N(1) C(2) 121.8(2) ? ? ? yes C(1) N(1) C(2) 118.1(2) ? ? ? yes Cu(1) N(2) C(4) 175.2(3) ? ? ? yes Cu(1) N(3) C(5) 172.6(3) ? ? ? yes C(5) N(4) C(6) 128.8(4) ? ? ? yes Cu(1) N(5) C(6) 146.8(3) ? ? ? yes Cu(1) N(6) C(7) 177.6(3) ? ? ? yes C(4) N(7) C(7) 126.0(4) ? ? ? yes N(1) C(1) C(2) 122.7(2) ? ? ? yes N(1) C(2) C(1) 119.3(2) ? ? ? yes N(1) C(2) C(3) 119.8(3) ? ? ? yes C(1) C(2) C(3) 120.9(3) ? ? ? yes N(2) C(4) N(7) 173.5(4) ? ? ? yes N(3) C(5) N(4) 168.5(4) ? ? ? yes N(4) C(6) N(5) 169.3(4) ? ? ? yes N(6) C(7) N(7) 173.3(4) ? ? ? yes #------------------------------------------------------------------------------