#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:52:15 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301804 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/45/2214521.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_2214521 loop_ _publ_author_name 'Kim, Young-Inn' 'Lee, You-Soon' 'Seo, Hoe-Joo' 'Kang, Sung Kwon' _publ_section_title ; Diacetato(ethylenediamine)zinc(II) ; _journal_coeditor_code BM3031 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2239 _journal_page_last m2240 _journal_paper_doi 10.1107/S1600536807036616 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Zn (C2 H3 O2)2 (C2 H8 N2)]' _chemical_formula_moiety 'C6 H14 N2 O4 Zn' _chemical_formula_sum 'C6 H14 N2 O4 Zn' _chemical_formula_weight 243.56 _chemical_name_systematic ; Diacetato(ethylenediamine)zinc(II) ; _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.1335(4) _cell_length_b 7.7866(2) _cell_length_c 10.4078(3) _cell_measurement_reflns_used 1923 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.87 _cell_measurement_theta_min 3.11 _cell_volume 983.32(5) _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_collection 'SMART (Bruker, 2002)' _computing_data_reduction 'SAINT (Bruker, 2002)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 5391 _diffrn_reflns_theta_full 28.26 _diffrn_reflns_theta_max 28.26 _diffrn_reflns_theta_min 3.11 _exptl_absorpt_coefficient_mu 2.484 _exptl_absorpt_correction_T_max 0.758 _exptl_absorpt_correction_T_min 0.745 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2002)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 504 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.28 _refine_diff_density_min -0.34 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.99 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_number_reflns 1221 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.99 _refine_ls_R_factor_gt 0.0263 _refine_ls_shift/su_max 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+0.232P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0668 _reflns_number_gt 867 _reflns_number_total 1221 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bm3031.cif _cod_data_source_block I _cod_database_code 2214521 _cod_database_fobs_code 2214521 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _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 Zn Zn1 0.5 0.61106(4) 0.75 0.03233(13) Uani d S 1 N N1 0.39968(13) 0.4143(2) 0.68272(16) 0.0361(4) Uani d . 1 H H1A 0.3286 0.4352 0.7017 0.043 Uiso calc R 1 H H1B 0.4064 0.4028 0.597 0.043 Uiso calc R 1 C C2 0.43883(19) 0.2582(3) 0.7493(2) 0.0531(7) Uani d . 1 H H2A 0.412 0.1568 0.7051 0.064 Uiso calc R 1 H H2B 0.4109 0.2562 0.8366 0.064 Uiso calc R 1 O O3 0.56408(11) 0.71701(18) 0.59300(13) 0.0405(4) Uani d . 1 C C4 0.63853(17) 0.8189(3) 0.6350(2) 0.0364(5) Uani d . 1 O O5 0.66115(15) 0.8299(2) 0.74983(13) 0.0513(4) Uani d . 1 C C6 0.6980(2) 0.9260(3) 0.5362(2) 0.0526(6) Uani d . 1 H H6A 0.7507 0.9984 0.5783 0.079 Uiso calc R 1 H H6B 0.6453 0.9962 0.4912 0.079 Uiso calc R 1 H H6C 0.7348 0.8523 0.4763 0.079 Uiso calc R 1 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 Zn1 0.0364(2) 0.0318(2) 0.02885(18) 0 0.00367(14) 0 N1 0.0369(10) 0.0397(11) 0.0316(9) -0.0031(8) -0.0019(8) 0.0034(7) C2 0.0726(17) 0.0370(13) 0.0495(13) -0.0147(12) -0.0162(14) 0.0061(11) O3 0.0420(9) 0.0408(9) 0.0386(8) -0.0132(7) 0.0047(7) 0.0014(6) C4 0.0424(13) 0.0280(11) 0.0386(11) 0.0004(10) 0.0077(10) -0.0027(9) O5 0.0634(11) 0.0538(10) 0.0367(8) -0.0129(9) 0.0037(7) -0.0030(8) C6 0.0665(16) 0.0486(14) 0.0427(12) -0.0260(13) 0.0051(12) 0.0027(11) 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Zn1 N1 . 3_656 85.01(9) y N1 Zn1 O3 . . 104.95(6) y N1 Zn1 O3 3_656 . 110.71(6) y C2 N1 Zn1 . . 105.09(12) ? C2 N1 H1A . . 110.7 ? Zn1 N1 H1A . . 110.7 ? C2 N1 H1B . . 110.7 ? Zn1 N1 H1B . . 110.7 ? H1A N1 H1B . . 108.8 ? N1 C2 C2 . 3_656 109.05(16) ? N1 C2 H2A . . 109.9 ? C2 C2 H2A 3_656 . 109.9 ? N1 C2 H2B . . 109.9 ? C2 C2 H2B 3_656 . 109.9 ? H2A C2 H2B . . 108.3 ? C4 O3 Zn1 . . 104.61(12) ? O5 C4 O3 . . 122.23(19) ? O5 C4 C6 . . 121.2(2) ? O3 C4 C6 . . 116.56(18) ? C4 C6 H6A . . 109.5 ? C4 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? C4 C6 H6C . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 N1 . 2.0784(16) y Zn1 O3 . 1.9887(13) y N1 C2 . 1.477(3) y N1 H1A . 0.90 ? N1 H1B . 0.90 ? C2 C2 3_656 1.485(5) ? C2 H2A . 0.97 ? C2 H2B . 0.97 ? O3 C4 . 1.280(2) y C4 O5 . 1.229(2) y C4 C6 . 1.508(3) ? C6 H6A . 0.96 ? C6 H6B . 0.96 ? C6 H6C . 0.96 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1B O3 5_666 0.90 2.22 3.078(2) 160 N1 H1A O5 6_557 0.90 2.25 3.050(2) 148 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139072618