#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200773.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_2200773 loop_ _publ_author_name 'Necefoglu, Hacali' 'Clegg, William' 'Scott, Andrew J.' _publ_section_title ; Diaquabis(4-nitrobenzoato)zinc(II): a redetermination ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m472 _journal_page_last m474 _journal_paper_doi 10.1107/S1600536801015082 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Zn (C7 H4 N1 O4)2 (H2 O1)2]' _chemical_formula_moiety 'C14 H12 N2 O10 Zn' _chemical_formula_sum 'C14 H12 N2 O10 Zn' _chemical_formula_weight 433.63 _chemical_name_systematic ; Diaquabis(4-nitrobenzoato)zinc(II) ; _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 110.019(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 26.519(4) _cell_length_b 5.1011(9) _cell_length_c 12.143(2) _cell_measurement_reflns_used 3034 _cell_measurement_temperature 160(2) _cell_measurement_theta_max 25.3 _cell_measurement_theta_min 2.2 _cell_volume 1543.4(4) _computing_cell_refinement 'local programs' _computing_data_collection 'SMART (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_molecular_graphics SHELXTL _computing_publication_material 'SHELXTL and local programs' _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 160(2) _diffrn_detector_area_resol_mean 8.192 _diffrn_measured_fraction_theta_full .903 _diffrn_measured_fraction_theta_max .903 _diffrn_measurement_device_type 'Siemens SMART 1K CCD' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0374 _diffrn_reflns_av_sigmaI/netI .0302 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 3124 _diffrn_reflns_theta_full 25.35 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 1.63 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.657 _exptl_absorpt_correction_T_max .624 _exptl_absorpt_correction_T_min .538 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(XPREP; Sheldrick, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.866 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 880 _exptl_crystal_size_max .52 _exptl_crystal_size_mid .32 _exptl_crystal_size_min .24 _refine_diff_density_max .262 _refine_diff_density_min -.432 _refine_ls_extinction_coef .0018(4) _refine_ls_extinction_method SHELXTL _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 130 _refine_ls_number_reflns 1278 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all .0286 _refine_ls_R_factor_gt .0282 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+3.1320P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0738 _reflns_number_gt 1262 _reflns_number_total 1278 _reflns_threshold_expression I>2\s(I) _cod_data_source_file wn6053.cif _cod_data_source_block I _cod_original_cell_volume 1543.4(5) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2200773 _cod_database_fobs_code 2200773 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_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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zn .5000 .56751(7) .2500 .02271(17) Uani d S 1 . . Zn O1 .56045(6) .8270(3) .30048(13) .0235(4) Uani d . 1 . . O O2 .53729(7) .7466(3) .45494(14) .0264(4) Uani d . 1 . . O C1 .56563(9) .8670(5) .40835(19) .0207(5) Uani d . 1 . . C C2 .60557(9) 1.0695(4) .4735(2) .0194(5) Uani d . 1 . . C C3 .60243(10) 1.1777(5) .5757(2) .0241(5) Uani d . 1 . . C H3 .5752 1.1201 .6046 .029 Uiso calc R 1 . . H C4 .63833(9) 1.3682(5) .6361(2) .0238(5) Uani d . 1 . . C H4 .6366 1.4406 .7068 .029 Uiso calc R 1 . . H C5 .67691(9) 1.4501(4) .5903(2) .0215(5) Uani d . 1 . . C C6 .68118(9) 1.3479(5) .4885(2) .0254(5) Uani d . 1 . . C H6 .7081 1.4085 .4593 .030 Uiso calc R 1 . . H C7 .64518(9) 1.1542(5) .4299(2) .0246(5) Uani d . 1 . . C H7 .6475 1.0793 .3602 .030 Uiso calc R 1 . . H N .71401(8) 1.6588(4) .65244(17) .0249(5) Uani d . 1 . . N O3 .75082(7) 1.7158(4) .61735(15) .0332(4) Uani d . 1 . . O O4 .70634(7) 1.7640(4) .73614(16) .0352(5) Uani d . 1 . . O O5 .52937(8) .2914(3) .17327(15) .0286(4) Uani d D 1 . . O H5A .5345(13) .287(7) .112(2) .043 Uiso d D 1 . . H H5B .5414(13) .159(6) .206(3) .043 Uiso d D 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 .0221(2) .0131(2) .0325(3) .000 .00889(17) .000 O1 .0272(8) .0197(9) .0209(8) -.0006(7) .0048(7) -.0042(7) O2 .0287(9) .0209(9) .0271(9) -.0063(7) .0061(7) .0009(7) C1 .0221(11) .0132(11) .0225(11) .0033(10) .0021(9) .0014(9) C2 .0203(11) .0165(12) .0195(11) .0015(9) .0042(9) .0015(8) C3 .0264(12) .0223(13) .0257(12) -.0027(10) .0115(10) -.0010(10) C4 .0266(12) .0215(12) .0234(12) -.0023(10) .0087(10) -.0029(10) C5 .0218(12) .0174(12) .0213(11) -.0008(9) .0022(9) .0016(9) C6 .0234(12) .0267(13) .0263(12) -.0040(10) .0090(10) .0008(10) C7 .0254(12) .0265(13) .0228(12) .0000(10) .0093(10) -.0022(10) N .0247(10) .0194(11) .0252(10) -.0022(9) .0016(8) .0042(9) O3 .0325(10) .0347(11) .0303(9) -.0149(8) .0079(8) .0027(8) O4 .0358(10) .0306(10) .0374(11) -.0069(8) .0102(8) -.0143(8) O5 .0413(10) .0193(9) .0261(9) .0076(8) .0128(8) .0029(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn .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 O5 Zn O5 . 2_655 89.83(11) yes O5 Zn O1 . . 102.13(7) yes O5 Zn O1 2_655 . 136.40(7) no O5 Zn O1 . 2_655 136.40(7) yes O5 Zn O1 2_655 2_655 102.13(7) no O1 Zn O1 . 2_655 97.44(9) yes O5 Zn O2 . . 129.54(6) yes O5 Zn O2 2_655 . 82.99(6) no O1 Zn O2 . . 57.01(6) yes O1 Zn O2 2_655 . 93.74(6) no O5 Zn O2 . 2_655 82.99(6) yes O5 Zn O2 2_655 2_655 129.54(6) no O1 Zn O2 . 2_655 93.74(6) yes O1 Zn O2 2_655 2_655 57.01(6) no O2 Zn O2 . 2_655 137.39(8) yes C1 O1 Zn . . 102.22(14) yes C1 O2 Zn . . 79.85(13) yes O2 C1 O1 . . 120.9(2) no O2 C1 C2 . . 121.8(2) no O1 C1 C2 . . 117.2(2) no C3 C2 C7 . . 120.0(2) no C3 C2 C1 . . 119.9(2) no C7 C2 C1 . . 120.1(2) no C4 C3 C2 . . 120.9(2) no C4 C3 H3 . . 119.6 no C2 C3 H3 . . 119.6 no C3 C4 C5 . . 117.9(2) no C3 C4 H4 . . 121.1 no C5 C4 H4 . . 121.1 no C6 C5 C4 . . 122.9(2) no C6 C5 N . . 119.1(2) no C4 C5 N . . 117.9(2) no C5 C6 C7 . . 118.3(2) no C5 C6 H6 . . 120.8 no C7 C6 H6 . . 120.8 no C6 C7 C2 . . 120.0(2) no C6 C7 H7 . . 120.0 no C2 C7 H7 . . 120.0 no O3 N O4 . . 124.2(2) no O3 N C5 . . 117.8(2) no O4 N C5 . . 118.1(2) no Zn O5 H5A . . 132(2) no Zn O5 H5B . . 121(2) no H5A O5 H5B . . 106(3) no 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 Zn O5 . 1.9888(18) yes Zn O5 2_655 1.9888(18) no Zn O1 . 2.0062(16) yes Zn O1 2_655 2.0062(16) no Zn O2 . 2.5141(17) yes Zn O2 2_655 2.5141(17) no O1 C1 . 1.286(3) yes O2 C1 . 1.246(3) yes C1 C2 . 1.497(3) no C2 C3 . 1.386(3) no C2 C7 . 1.397(3) no C3 C4 . 1.382(4) no C3 H3 . .9500 no C4 C5 . 1.386(3) no C4 H4 . .9500 no C5 C6 . 1.381(3) no C5 N . 1.471(3) no C6 C7 . 1.389(4) no C6 H6 . .9500 no C7 H7 . .9500 no N O3 . 1.226(3) no N O4 . 1.226(3) no O5 H5A . .80(2) no O5 H5B . .79(2) no 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 _geom_hbond_publ_flag O5 H5A O2 6_565 .80(2) 1.95(2) 2.737(2) 172(3) yes O5 H5B O1 1_545 .79(2) 2.01(3) 2.794(2) 169(3) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag O5 Zn O1 C1 . -130.69(14) no O5 Zn O1 C1 2_655 -27.90(19) no O1 Zn O1 C1 2_655 88.49(14) no O2 Zn O1 C1 . -1.14(13) no O2 Zn O1 C1 2_655 145.69(14) no O5 Zn O2 C1 . 78.98(15) no O5 Zn O2 C1 2_655 162.93(14) no O1 Zn O2 C1 . 1.16(13) no O1 Zn O2 C1 2_655 -95.29(14) no O2 Zn O2 C1 2_655 -52.60(12) no Zn O2 C1 O1 . -1.8(2) no Zn O2 C1 C2 . 176.1(2) no Zn O1 C1 O2 . 2.2(2) no Zn O1 C1 C2 . -175.78(16) no O2 C1 C2 C3 . -17.0(3) no O1 C1 C2 C3 . 161.0(2) no O2 C1 C2 C7 . 164.6(2) no O1 C1 C2 C7 . -17.4(3) no C7 C2 C3 C4 . -.4(4) no C1 C2 C3 C4 . -178.9(2) no C2 C3 C4 C5 . 1.0(4) no C3 C4 C5 C6 . -.7(4) no C3 C4 C5 N . 178.1(2) no C4 C5 C6 C7 . -.1(4) no N C5 C6 C7 . -178.9(2) no C5 C6 C7 C2 . .7(4) no C3 C2 C7 C6 . -.4(4) no C1 C2 C7 C6 . 178.0(2) no C6 C5 N O3 . -7.1(3) no C4 C5 N O3 . 174.1(2) no C6 C5 N O4 . 173.2(2) no C4 C5 N O4 . -5.6(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308600