#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2203310.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203310 loop_ _publ_author_name 'Wang, Wei' 'Li, Jun' 'Du, Gui-Xiang' 'Zhang, Feng-Xing' _publ_section_title ; [N,N'-Bis(2-furylmethylene)ethylenediamine]dichlorozinc(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m334 _journal_page_last m335 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Zn (C12 H12 N2 O2) Cl2]' _chemical_formula_moiety 'C12 H12 Cl2 N2 O2 Zn' _chemical_formula_sum 'C12 H12 Cl2 N2 O2 Zn' _chemical_formula_weight 352.51 _chemical_melting_point ? _chemical_name_common ; ? ; _chemical_name_systematic ; 'Dichloro(N,N'-bis(furaldehyde)ethylenediamine)zinc(II) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 94.121(18) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.780(11) _cell_length_b 14.461(18) _cell_length_c 11.495(15) _cell_measurement_reflns_used 3019 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.845 _cell_measurement_theta_min 2.719 _cell_volume 1456(3) _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_collection 'SMART (Bruker, 2000)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Sheldrick, 1999)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 ' _computing_structure_solution 'SHELXS97 (Sheldrick, 2000)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean no _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker SMART CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_sigmaI/netI 0.0357 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 7218 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 2.27 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.051 _exptl_absorpt_correction_T_max 0.567 _exptl_absorpt_correction_T_min 0.460 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.608 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.294 _refine_diff_density_min -0.342 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.980 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 2562 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.980 _refine_ls_R_factor_all 0.0471 _refine_ls_R_factor_gt 0.0317 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0794 _refine_ls_wR_factor_ref 0.0857 _reflns_number_gt 1946 _reflns_number_total 2562 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file lh6167.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2203310 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Zn 0.05715(3) 0.64617(2) 0.82426(3) 0.05069(15) Uani d . 1 Zn Cl1 -0.18762(9) 0.62945(6) 0.85524(9) 0.0717(3) Uani d . 1 Cl Cl2 0.10692(9) 0.70519(6) 0.65351(7) 0.0640(2) Uani d . 1 Cl N1 0.2002(3) 0.54130(17) 0.8836(2) 0.0539(6) Uani d . 1 N N2 0.1716(2) 0.71715(17) 0.9639(2) 0.0516(6) Uani d . 1 N O1 0.0075(2) 0.47295(14) 0.7034(2) 0.0646(6) Uani d . 1 O O2 0.1849(2) 0.96015(15) 0.9317(2) 0.0654(6) Uani d . 1 O C1 -0.0782(4) 0.4184(3) 0.6291(3) 0.0742(10) Uani d . 1 C H1 -0.1460 0.4400 0.5694 0.089 Uiso calc R 1 H C2 -0.0529(4) 0.3304(3) 0.6527(3) 0.0732(10) Uani d . 1 C H2 -0.0986 0.2801 0.6138 0.088 Uiso calc R 1 H C3 0.0557(4) 0.3271(2) 0.7474(3) 0.0669(9) Uani d . 1 C H3 0.0967 0.2742 0.7834 0.080 Uiso calc R 1 H C4 0.0896(3) 0.4147(2) 0.7764(3) 0.0526(7) Uani d . 1 C C5 0.1940(3) 0.4545(2) 0.8618(3) 0.0568(8) Uani d . 1 C H5 0.2616 0.4156 0.9042 0.068 Uiso calc R 1 H C6 0.3189(3) 0.5757(2) 0.9689(3) 0.0649(9) Uani d . 1 C H6A 0.4033 0.6008 0.9289 0.078 Uiso calc R 1 H H6B 0.3573 0.5254 1.0186 0.078 Uiso calc R 1 H C7 0.2523(4) 0.6491(2) 1.0410(3) 0.0627(8) Uani d . 1 C H7A 0.1817 0.6216 1.0922 0.075 Uiso calc R 1 H H7B 0.3329 0.6795 1.0889 0.075 Uiso calc R 1 H C8 0.1965(3) 0.8029(2) 0.9828(3) 0.0547(8) Uani d . 1 C H8 0.2692 0.8192 1.0420 0.066 Uiso calc R 1 H C9 0.1192(3) 0.8752(2) 0.9182(3) 0.0517(7) Uani d . 1 C C10 -0.0109(4) 0.8817(2) 0.8487(3) 0.0588(8) Uani d . 1 C H10 -0.0776 0.8338 0.8272 0.071 Uiso calc R 1 H C11 -0.0262(4) 0.9745(2) 0.8154(3) 0.0668(9) Uani d . 1 C H11 -0.1041 1.0002 0.7666 0.080 Uiso calc R 1 H C12 0.0930(4) 1.0186(2) 0.8673(3) 0.0713(10) Uani d . 1 C H12 0.1109 1.0817 0.8602 0.086 Uiso calc R 1 H 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 Zn 0.0432(2) 0.0561(2) 0.0511(2) 0.00204(15) -0.00814(15) -0.00090(16) Cl1 0.0458(4) 0.0759(6) 0.0932(7) -0.0033(4) 0.0032(4) -0.0076(5) Cl2 0.0708(5) 0.0686(5) 0.0516(4) 0.0011(4) -0.0029(4) 0.0022(4) N1 0.0444(13) 0.0619(16) 0.0542(16) 0.0057(12) -0.0045(11) 0.0018(12) N2 0.0401(13) 0.0644(16) 0.0491(14) -0.0007(12) -0.0057(10) -0.0056(13) O1 0.0625(13) 0.0572(13) 0.0720(15) 0.0092(11) -0.0099(11) 0.0004(11) O2 0.0594(13) 0.0639(14) 0.0732(16) -0.0119(11) 0.0066(11) -0.0126(12) C1 0.062(2) 0.085(3) 0.073(2) 0.0037(19) -0.0140(17) -0.004(2) C2 0.069(2) 0.068(2) 0.082(3) -0.0076(18) 0.003(2) -0.0159(19) C3 0.069(2) 0.053(2) 0.080(3) 0.0118(17) 0.0102(19) 0.0032(18) C4 0.0450(16) 0.0569(19) 0.0561(18) 0.0109(14) 0.0043(14) 0.0048(15) C5 0.0493(17) 0.062(2) 0.059(2) 0.0126(15) 0.0042(15) 0.0074(16) C6 0.0471(17) 0.075(2) 0.069(2) 0.0034(16) -0.0151(15) 0.0051(18) C7 0.0580(18) 0.075(2) 0.0524(19) -0.0028(16) -0.0116(15) 0.0029(16) C8 0.0410(15) 0.074(2) 0.0481(17) -0.0047(15) -0.0014(13) -0.0128(16) C9 0.0435(16) 0.0584(18) 0.0535(18) -0.0058(14) 0.0063(14) -0.0167(15) C10 0.0499(17) 0.0601(19) 0.066(2) 0.0004(15) -0.0004(15) -0.0088(16) C11 0.062(2) 0.072(2) 0.066(2) 0.0099(18) 0.0032(17) -0.0005(17) C12 0.083(2) 0.057(2) 0.077(2) -0.0013(19) 0.024(2) -0.0054(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N1 Zn N2 81.92(12) yes N1 Zn Cl2 115.11(9) yes N2 Zn Cl2 112.07(11) yes N1 Zn Cl1 116.28(9) yes N2 Zn Cl1 110.27(9) yes Cl2 Zn Cl1 116.11(4) yes N1 Zn O1 65.54(11) no N2 Zn O1 147.22(8) no Cl2 Zn O1 86.59(9) yes Cl1 Zn O1 82.41(5) yes C5 N1 C6 118.8(3) no C5 N1 Zn 130.0(2) no C6 N1 Zn 111.1(2) no C8 N2 C7 118.6(3) no C8 N2 Zn 132.2(2) no C7 N2 Zn 108.4(2) no C1 O1 C4 105.9(3) no C1 O1 Zn 150.5(2) no C4 O1 Zn 100.75(19) no C12 O2 C9 105.7(3) no C2 C1 O1 110.8(3) no C2 C1 H1 124.6 no O1 C1 H1 124.6 no C1 C2 C3 106.9(3) no C1 C2 H2 126.6 no C3 C2 H2 126.6 no C4 C3 C2 106.8(3) no C4 C3 H3 126.6 no C2 C3 H3 126.6 no C3 C4 O1 109.6(3) no C3 C4 C5 132.7(3) no O1 C4 C5 117.6(3) no N1 C5 C4 123.4(3) no N1 C5 H5 118.3 no C4 C5 H5 118.3 no N1 C6 C7 108.9(2) no N1 C6 H6A 109.9 no C7 C6 H6A 109.9 no N1 C6 H6B 109.9 no C7 C6 H6B 109.9 no H6A C6 H6B 108.3 no N2 C7 C6 109.4(3) no N2 C7 H7A 109.8 no C6 C7 H7A 109.8 no N2 C7 H7B 109.8 no C6 C7 H7B 109.8 no H7A C7 H7B 108.2 no N2 C8 C9 123.7(3) no N2 C8 H8 118.1 no C9 C8 H8 118.1 no C10 C9 O2 109.8(3) no C10 C9 C8 135.3(3) no O2 C9 C8 114.8(3) no C9 C10 C11 106.9(3) no C9 C10 H10 126.6 no C11 C10 H10 126.6 no C12 C11 C10 106.3(3) no C12 C11 H11 126.9 no C10 C11 H11 126.9 no C11 C12 O2 111.4(3) no C11 C12 H12 124.3 no O2 C12 H12 124.3 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Zn N1 2.054(3) yes Zn N2 2.100(3) yes Zn Cl2 2.212(2) yes Zn Cl1 2.217(3) yes Zn O1 2.882(4) yes N1 C5 1.280(4) no N1 C6 1.466(4) no N2 C8 1.275(4) no N2 C7 1.472(4) no O1 C1 1.352(4) no O1 C4 1.358(3) no O2 C12 1.352(4) no O2 C9 1.362(4) no C1 C2 1.317(5) no C1 H1 0.9300 no C2 C3 1.395(5) no C2 H2 0.9300 no C3 C4 1.338(4) no C3 H3 0.9300 no C4 C5 1.417(4) no C5 H5 0.9300 no C6 C7 1.492(5) no C6 H6A 0.9700 no C6 H6B 0.9700 no C7 H7A 0.9700 no C7 H7B 0.9700 no C8 C9 1.426(4) no C8 H8 0.9300 no C9 C10 1.349(4) no C10 C11 1.399(5) no C10 H10 0.9300 no C11 C12 1.330(5) no C11 H11 0.9300 no C12 H12 0.9300 no