#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206764.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_2206764 loop_ _publ_author_name 'Hong, Xian-Lan' 'Li, Yi-Zhi' 'Bai, Jun-Feng' _publ_section_title ; catena-Poly[[aquadipyridinezinc(II)]-\m-benzene-1,4-dioxyacetato] ; _journal_coeditor_code OB6552 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1863 _journal_page_last m1865 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Zn (C10 H8 O6) (C5 H5 N)2 (H2 O)]' _chemical_formula_moiety 'C20 H20 N2 O7 Zn' _chemical_formula_sum 'C20 H20 N2 O7 Zn' _chemical_formula_weight 465.75 _chemical_name_systematic ; catena-Poly[[aquadipyridinezinc(II)]-\m-benzene-1,4-dioxyacetato] ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 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 104.76(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.579(3) _cell_length_b 6.0883(12) _cell_length_c 21.725(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.45 _cell_measurement_theta_min 2.11 _cell_volume 1992.6(7) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Bruker, 2000)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Bruker, 2000)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method 2\q/\w _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 0.0501 _diffrn_reflns_av_sigmaI/netI 0.0683 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 4977 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 1.94 _diffrn_standards_decay_% 0.001 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.279 _exptl_absorpt_correction_T_max 0.68 _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(XPREP; Bruker, 2000)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.553 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 960 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.445 _refine_diff_density_min -0.615 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.876 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 138 _refine_ls_number_reflns 1754 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.876 _refine_ls_R_factor_all 0.0658 _refine_ls_R_factor_gt 0.0421 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0823 _refine_ls_wR_factor_ref 0.0886 _reflns_number_gt 1227 _reflns_number_total 1754 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ob6552.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2206764 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.0000 0.0000 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Zn1 0.5000 0.57043(10) 0.7500 0.0432(2) Uani d S 1 Zn C1 0.3443(2) 0.3387(6) 0.78616(17) 0.0500(10) Uani d . 1 C H1 0.3520 0.2373 0.7560 0.060 Uiso calc R 1 H C2 0.2777(2) 0.3019(7) 0.81645(18) 0.0574(11) Uani d . 1 C H2 0.2416 0.1785 0.8066 0.069 Uiso calc R 1 H C3 0.2654(2) 0.4487(8) 0.86094(18) 0.0589(11) Uani d . 1 C H3 0.2204 0.4289 0.8815 0.071 Uiso calc R 1 H C4 0.3207(3) 0.6246(7) 0.87448(19) 0.0633(12) Uani d . 1 C H4 0.3147 0.7261 0.9051 0.076 Uiso calc R 1 H C5 0.3860(3) 0.6513(7) 0.84245(18) 0.0546(10) Uani d . 1 C H5 0.4233 0.7725 0.8523 0.065 Uiso calc R 1 H C6 0.4049(2) 0.3691(7) 0.63620(18) 0.0434(9) Uani d . 1 C C7 0.3609(2) 0.3775(6) 0.56537(16) 0.0437(9) Uani d . 1 C H7A 0.3017 0.4377 0.5594 0.052 Uiso calc R 1 H H7B 0.3942 0.4777 0.5456 0.052 Uiso calc R 1 H C8 0.4297(2) 0.0926(6) 0.51878(15) 0.0407(9) Uani d . 1 C C9 0.5124(2) 0.1892(6) 0.53611(16) 0.0462(9) Uani d . 1 C H9 0.5213 0.3160 0.5608 0.055 Uiso calc R 1 H C10 0.4182(2) -0.0965(6) 0.48347(16) 0.0462(9) Uani d . 1 C H10 0.3627 -0.1634 0.4725 0.055 Uiso calc R 1 H N1 0.39817(18) 0.5121(5) 0.79810(13) 0.0425(8) Uani d . 1 N O1 0.5000 0.9029(5) 0.7500 0.0612(10) Uani d S 1 O H1A 0.5328 0.9478 0.7834 0.092 Uiso calc R 1 H O2 0.41024(15) 0.5530(4) 0.66347(11) 0.0498(6) Uani d . 1 O O3 0.43308(17) 0.1942(5) 0.66094(12) 0.0662(8) Uani d . 1 O O4 0.35411(15) 0.1738(4) 0.53345(11) 0.0498(7) Uani d . 1 O 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 0.0431(4) 0.0361(4) 0.0510(4) 0.000 0.0131(3) 0.000 C1 0.050(2) 0.051(2) 0.051(2) -0.003(2) 0.016(2) -0.0089(19) C2 0.044(2) 0.071(3) 0.058(3) -0.012(2) 0.014(2) -0.002(2) C3 0.045(2) 0.086(3) 0.048(2) 0.013(2) 0.015(2) 0.003(2) C4 0.059(3) 0.077(3) 0.057(3) 0.011(2) 0.020(2) -0.016(2) C5 0.049(2) 0.053(2) 0.060(3) 0.0005(19) 0.010(2) -0.010(2) C6 0.030(2) 0.056(3) 0.047(2) -0.0068(18) 0.0154(18) 0.000(2) C7 0.045(2) 0.044(2) 0.042(2) 0.0051(17) 0.0094(17) -0.0005(17) C8 0.040(2) 0.049(2) 0.0325(19) 0.0016(18) 0.0089(16) -0.0010(17) C9 0.046(2) 0.043(2) 0.048(2) -0.0059(18) 0.0097(18) -0.0139(18) C10 0.040(2) 0.052(3) 0.045(2) -0.0077(18) 0.0081(17) -0.0109(19) N1 0.0362(17) 0.046(2) 0.0437(18) 0.0027(14) 0.0076(14) -0.0047(14) O1 0.080(3) 0.036(2) 0.054(3) 0.000 -0.007(2) 0.000 O2 0.0443(15) 0.0510(16) 0.0529(16) -0.0006(13) 0.0103(12) -0.0131(14) O3 0.0688(19) 0.071(2) 0.0540(18) 0.0013(16) 0.0072(14) 0.0219(16) O4 0.0444(15) 0.0532(16) 0.0523(16) -0.0024(12) 0.0133(12) -0.0173(13) 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 O1 . 2.024(3) yes Zn1 O2 2_656 2.040(2) no Zn1 O2 . 2.040(2) yes Zn1 N1 . 2.140(3) yes Zn1 N1 2_656 2.140(3) no C1 N1 . 1.332(4) ? C1 C2 . 1.382(5) ? C1 H1 . 0.9300 ? C2 C3 . 1.365(5) ? C2 H2 . 0.9300 ? C3 C4 . 1.359(6) ? C3 H3 . 0.9300 ? C4 C5 . 1.380(5) ? C4 H4 . 0.9300 ? C5 N1 . 1.332(4) ? C5 H5 . 0.9300 ? C6 O3 . 1.223(4) ? C6 O2 . 1.259(4) ? C6 C7 . 1.518(5) ? C7 O4 . 1.411(4) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 C10 . 1.369(5) ? C8 C9 . 1.379(4) ? C8 O4 . 1.387(4) ? C9 C10 5_656 1.380(4) ? C9 H9 . 0.9300 ? C10 C9 5_656 1.380(4) ? C10 H10 . 0.9300 ? O1 H1A . 0.8200 ? 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 O1 Zn1 O2 . 2_656 92.99(8) no O1 Zn1 O2 . . 92.99(7) yes O2 Zn1 O2 2_656 . 174.03(15) yes O1 Zn1 N1 . . 99.55(8) yes O2 Zn1 N1 2_656 . 87.75(10) no O2 Zn1 N1 . . 91.26(10) yes O1 Zn1 N1 . 2_656 99.55(8) no O2 Zn1 N1 2_656 2_656 91.26(10) no O2 Zn1 N1 . 2_656 87.75(10) yes N1 Zn1 N1 . 2_656 160.90(16) yes N1 C1 C2 . . 123.2(4) ? N1 C1 H1 . . 118.4 ? C2 C1 H1 . . 118.4 ? C3 C2 C1 . . 119.2(4) ? C3 C2 H2 . . 120.4 ? C1 C2 H2 . . 120.4 ? C4 C3 C2 . . 118.3(4) ? C4 C3 H3 . . 120.9 ? C2 C3 H3 . . 120.9 ? C3 C4 C5 . . 119.4(4) ? C3 C4 H4 . . 120.3 ? C5 C4 H4 . . 120.3 ? N1 C5 C4 . . 123.3(4) ? N1 C5 H5 . . 118.4 ? C4 C5 H5 . . 118.4 ? O3 C6 O2 . . 126.5(4) ? O3 C6 C7 . . 119.6(4) ? O2 C6 C7 . . 113.9(3) ? O4 C7 C6 . . 115.3(3) ? O4 C7 H7A . . 108.5 ? C6 C7 H7A . . 108.5 ? O4 C7 H7B . . 108.5 ? C6 C7 H7B . . 108.5 ? H7A C7 H7B . . 107.5 ? C10 C8 C9 . . 119.4(3) ? C10 C8 O4 . . 115.5(3) ? C9 C8 O4 . . 125.0(3) ? C8 C9 C10 . 5_656 119.5(3) ? C8 C9 H9 . . 120.2 ? C10 C9 H9 5_656 . 120.2 ? C8 C10 C9 . 5_656 121.0(3) ? C8 C10 H10 . . 119.5 ? C9 C10 H10 5_656 . 119.5 ? C1 N1 C5 . . 116.5(3) ? C1 N1 Zn1 . . 123.0(2) ? C5 N1 Zn1 . . 120.5(3) ? Zn1 O1 H1A . . 109.5 ? C6 O2 Zn1 . . 115.3(2) ? C8 O4 C7 . . 117.7(3) ? 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 O1 H1A O3 2_666 0.82 1.92 2.636(4) 146