#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006420.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_2006420 loop_ _publ_author_name 'Ishioka, Tsutomu' 'Murata, Asami' 'Kitagawa, Yasuyuki' 'Nakamura, Kazuo T.' _publ_contact_author ; TSUTOMU ISHIOKA Department of Chemistry Faculty of Science Toyama University Gofuku, Toyama 930, Japan ; _publ_section_title ; Zinc(II) Acetate Dihydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1029 _journal_page_last 1031 _journal_paper_doi 10.1107/S0108270197004484 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac '[Zn (C2 H3 O2)2 (H2 O)2]' _chemical_formula_sum 'C4 H10 O6 Zn' _chemical_formula_weight 219.50 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 99.88(2) _cell_angle_gamma 90 _cell_formula_units_Z 4.00 _cell_length_a 14.394(3) _cell_length_b 5.330(2) _cell_length_c 10.962(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 292.0(10) _cell_measurement_theta_max 79.92 _cell_measurement_theta_min 76.07 _cell_volume 828.5(4) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992a) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1992b)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'DIRDIF92 (PATTY) (Beurskens et al., 1992)' _diffrn_ambient_temperature 19.0 _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0621 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 764 _diffrn_reflns_theta_max 62.84 _diffrn_standards_decay_% -0.54 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.0968 _exptl_absorpt_correction_T_max 0.359 _exptl_absorpt_correction_T_min 0.295 _exptl_absorpt_correction_type 'empirical via \y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.760 _exptl_crystal_description plate _exptl_crystal_F_000 448.00 _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.67 _refine_diff_density_min -0.53 _refine_ls_extinction_coef none _refine_ls_extinction_method 'Zachariasen type 2 Gaussian isotropic (Zachariasen, 1968)' _refine_ls_goodness_of_fit_obs 2.280 _refine_ls_hydrogen_treatment 'H-atom parameters not refined' _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_reflns 659 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .0600 _refine_ls_shift/esd_max 0.0240 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F~o~)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .1180 _reflns_number_total 738 _cod_data_source_file oa1020.cif _cod_data_source_block zinc _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 11 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(F~o~)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 828.4(4) _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C4 H10 O6 Zn1' _cod_database_code 2006420 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 .0620(10) .0309(10) .0509(10) .0020 .0110(6) .0032 O1 .079(3) .031(3) .043(2) -.015(2) .015(2) -.0040(10) O2 .091(3) .034(2) .043(2) .015(2) .022(2) .006(2) O3 .072(2) .036(3) .050(2) -.014(2) .014(2) .001(2) C1 .054(3) .033(3) .045(3) .008(2) .013(2) .004(2) C2 .065(3) .042(3) .058(3) -.014(3) .018(3) -.001(3) 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 Zn 0 .13040(10) .2500 .0478(5) Uani ? ? O1 -.0828(4) -.1128(7) .1453(4) .0510(10) Uani ? ? O2 .1043(3) .4319(9) .2606(3) .0550(10) Uani ? ? O3 .0695(3) .2158(9) .0933(3) .0520(10) Uani ? ? C1 .1147(4) .3940(10) .1503(6) .043(2) Uani ? ? C2 .1733(5) .5700(10) .0880(6) .054(2) Uani ? ? H1 -.1291 -.2048 .1790 .0596 Uani ? ? H2 -.0762 -.1383 .0613 .0596 Uani ? ? H3 .2358 .5780 .1327 .0657 Uani ? ? H4 .1739 .5184 .0058 .0657 Uani ? ? H5 .1466 .7372 .0860 .0657 Uani ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.018 0.009 'International Tables Vol C' H 0.000 0.000 'International Tables Vol C' O 0.049 0.032 'International Tables Vol C' Zn -1.549 0.678 'International Tables Vol C' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Zn O1 3_555 98.6(3) yes O1 Zn O2 ? 147.9(2) yes O1 Zn O2 3_555 96.3(2) yes O1 Zn O3 ? 89.5(2) yes O1 Zn O3 3_555 106.3(2) yes O1 Zn O2 ? 96.3(2) n O1 Zn O2 ? 147.9(2) n O1 Zn O3 ? 106.3(2) n O1 Zn O3 ? 89.5(2) n O2 Zn O2 3_555 85.5(2) yes O2 Zn O3 ? 59.00(10) n O2 Zn O3 ? 102.0(2) n O2 Zn O3 3_555 102.0(2) yes O2 Zn O3 ? 59.00(10) yes O3 Zn O3 3_555 155.9(3) yes Zn O1 H1 ? 120.1599 no Zn O1 H2 ? 120.2294 no H1 O1 H2 ? 119.6105 no Zn O2 C1 ? 91.4(4) yes Zn O3 C1 ? 92.0(3) yes O2 C1 O3 ? 117.5(5) yes O2 C1 C2 ? 120.3(6) yes O3 C1 C2 ? 122.0(5) yes C1 C2 H3 ? 110.4252 no C1 C2 H4 ? 110.4489 no C1 C2 H5 ? 109.3592 no H3 C2 H4 ? 110.1612 no H3 C2 H5 ? 107.9735 no H4 C2 H5 ? 108.4093 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn O1 ? ? 1.987(4) yes Zn O2 ? ? 2.189(5) yes Zn O3 ? ? 2.179(4) yes O1 H1 ? ? .9524 no O1 H2 ? ? .9514 no O2 C1 ? ? 1.260(7) yes O3 C1 ? ? 1.256(7) yes C1 C2 ? ? 1.503(8) yes C2 H3 ? ? .9486 no C2 H4 ? ? .9433 no C2 H5 ? ? .9692 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307629