#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206793.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_2206793 loop_ _publ_author_name 'Xiao-Jun Zhao' 'Xiu-Juan Jiang' 'Miao Du' _publ_section_title ; Triaquabis(4-carboxy-1H-imidazole-5-carboxylato)cadmium(II) monohydrate: a three-dimensional hydrogen-bonded network ; _journal_coeditor_code SJ6130 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1746 _journal_page_last m1748 _journal_paper_doi 10.1107/S1600536805025122 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Cd (C5 H3 N2 O4)2 (H2 O)3], H2 O' _chemical_formula_moiety 'C10 H12 Cd N4 O11, H2O' _chemical_formula_sum 'C10 H14 Cd N4 O12' _chemical_formula_weight 494.66 _chemical_name_systematic ; Triaquabis(4-carboxy-1H-imidazole-5-carboxylato)cadmium(II) monohydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/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 97.771(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.8945(9) _cell_length_b 17.432(2) _cell_length_c 13.8726(19) _cell_measurement_reflns_used 4160 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.96 _cell_measurement_theta_min 2.34 _cell_volume 1652.0(4) _computing_cell_refinement 'APEX-II and SAINT (Bruker, 2001)' _computing_data_collection 'APEX-II (Bruker, 2003)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg & Berndt, 1999)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD area-detector' _diffrn_measurement_method '\f and \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 0.0238 _diffrn_reflns_av_sigmaI/netI 0.0233 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9284 _diffrn_reflns_theta_full 25.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_min 1.89 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.398 _exptl_absorpt_correction_T_max 0.870 _exptl_absorpt_correction_T_min 0.602 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.989 _exptl_crystal_description block _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.079 _refine_diff_density_min -0.633 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 2913 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0301 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0784 _refine_ls_wR_factor_ref 0.0815 _reflns_number_gt 2547 _reflns_number_total 2913 _reflns_threshold_expression I>2\s(I) _cod_data_source_file sj6130.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2206793 _cod_database_fobs_code 2206793 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Cd1 0.20253(3) 0.766981(11) 0.181577(15) 0.03706(12) Uani d . 1 Cd O1 -0.1202(4) 0.68883(14) 0.0999(2) 0.0717(8) Uani d . 1 O O2 -0.2349(3) 0.57266(12) 0.06718(17) 0.0478(5) Uani d . 1 O H2 -0.1950 0.5286 0.0762 0.072 Uiso calc R 1 H O3 -0.1122(3) 0.44096(12) 0.09420(16) 0.0454(5) Uani d . 1 O O4 0.1582(3) 0.38021(12) 0.16132(15) 0.0459(5) Uani d . 1 O O5 0.3403(3) 0.91249(12) 0.21005(16) 0.0446(5) Uani d . 1 O O6 0.2494(3) 1.03249(13) 0.18263(17) 0.0518(6) Uani d . 1 O H6A 0.1503 1.0556 0.1595 0.078 Uiso calc R 1 H O7 -0.0415(3) 1.10409(11) 0.11224(14) 0.0409(5) Uani d . 1 O O8 -0.3400(3) 1.07928(11) 0.03779(14) 0.0406(5) Uani d . 1 O O9 0.3702(3) 0.77932(11) 0.05186(15) 0.0447(5) Uani d D 1 O H9A 0.3913 0.7398 0.0189 0.054 Uiso d RD 1 H H9B 0.3327 0.8194 0.0196 0.054 Uiso d RD 1 H O10 0.0879(4) 0.75886(12) 0.32848(19) 0.0516(6) Uani d D 1 O H10A 0.0724 0.7116 0.3406 0.062 Uiso d RD 1 H H10B -0.0089 0.7884 0.3324 0.062 Uiso d RD 1 H O11 0.5103(4) 0.76518(12) 0.28174(19) 0.0523(6) Uani d D 1 O H11A 0.5956 0.7777 0.2457 0.063 Uiso d RD 1 H H11B 0.4996 0.7948 0.3295 0.063 Uiso d RD 1 H N1 0.2411(3) 0.63827(14) 0.17727(15) 0.0360(6) Uani d . 1 N N2 0.3485(3) 0.52061(14) 0.20013(17) 0.0370(5) Uani d . 1 N H2A 0.4262 0.4831 0.2178 0.044 Uiso calc R 1 H N3 -0.0170(3) 0.85773(12) 0.12456(16) 0.0334(5) Uani d . 1 N N4 -0.2763(3) 0.92187(13) 0.06031(18) 0.0360(5) Uani d . 1 N H4A -0.3927 0.9311 0.0319 0.043 Uiso calc R 1 H C1 0.3918(4) 0.59493(16) 0.2106(2) 0.0385(7) Uani d . 1 C H1 0.5131 0.6138 0.2380 0.046 Uiso calc R 1 H C2 0.0934(4) 0.58798(16) 0.14284(18) 0.0320(6) Uani d . 1 C C3 -0.0982(4) 0.62043(17) 0.1013(2) 0.0415(7) Uani d . 1 C C4 0.1594(4) 0.51437(16) 0.15644(19) 0.0313(6) Uani d . 1 C C5 0.0655(4) 0.43878(15) 0.13635(19) 0.0349(6) Uani d . 1 C C6 -0.1999(4) 0.85250(16) 0.0806(2) 0.0399(7) Uani d . 1 C H6 -0.2659 0.8066 0.0658 0.048 Uiso calc R 1 H C7 0.0214(4) 0.93416(15) 0.13238(18) 0.0291(6) Uani d . 1 C C8 0.2168(4) 0.95985(19) 0.17800(17) 0.0349(7) Uani d . 1 C C9 -0.1390(4) 0.97568(15) 0.09228(18) 0.0294(6) Uani d . 1 C C10 -0.1784(4) 1.05914(15) 0.07972(18) 0.0322(6) Uani d . 1 C O12 0.4462(3) 0.65402(12) 0.94844(14) 0.0509(6) Uani d D 1 O H12B 0.3466 0.6251 0.9366 0.061 Uiso d RD 1 H H12A 0.5427 0.6358 0.9861 0.061 Uiso d RD 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 Cd1 0.02870(16) 0.02807(17) 0.05135(17) 0.00434(8) -0.00573(10) 0.00527(8) O1 0.0471(14) 0.0327(13) 0.122(2) 0.0075(11) -0.0355(14) 0.0020(13) O2 0.0333(11) 0.0364(11) 0.0673(14) -0.0001(9) -0.0165(10) 0.0049(10) O3 0.0334(11) 0.0348(11) 0.0642(13) -0.0047(9) -0.0070(10) 0.0005(10) O4 0.0405(11) 0.0275(11) 0.0686(13) 0.0013(9) 0.0033(10) 0.0031(10) O5 0.0294(11) 0.0399(12) 0.0590(12) 0.0061(9) -0.0149(9) 0.0002(10) O6 0.0351(11) 0.0337(12) 0.0778(15) -0.0033(10) -0.0240(10) -0.0031(10) O7 0.0350(11) 0.0281(10) 0.0554(11) -0.0013(9) -0.0093(9) -0.0039(9) O8 0.0269(10) 0.0309(10) 0.0602(12) 0.0058(8) -0.0081(9) 0.0073(9) O9 0.0487(14) 0.0290(10) 0.0564(13) 0.0044(9) 0.0075(10) 0.0043(9) O10 0.0564(16) 0.0310(11) 0.0688(16) 0.0071(10) 0.0140(13) 0.0086(10) O11 0.0405(14) 0.0498(15) 0.0625(15) -0.0059(10) -0.0081(11) -0.0002(10) N1 0.0268(12) 0.0316(13) 0.0465(14) -0.0008(10) -0.0064(10) 0.0038(9) N2 0.0270(12) 0.0303(12) 0.0511(14) 0.0049(10) -0.0038(10) 0.0050(11) N3 0.0229(12) 0.0259(12) 0.0490(13) -0.0014(9) -0.0034(10) 0.0047(9) N4 0.0188(11) 0.0289(12) 0.0570(14) 0.0004(9) -0.0069(10) 0.0049(10) C1 0.0263(14) 0.0329(15) 0.0522(16) -0.0019(12) -0.0094(12) 0.0013(12) C2 0.0268(14) 0.0303(15) 0.0367(14) -0.0004(11) -0.0040(11) 0.0024(11) C3 0.0293(15) 0.0338(17) 0.0566(17) 0.0020(13) -0.0118(13) 0.0024(13) C4 0.0247(13) 0.0328(15) 0.0354(13) -0.0016(11) 0.0002(10) 0.0023(11) C5 0.0334(15) 0.0303(15) 0.0408(15) -0.0017(12) 0.0051(12) -0.0010(12) C6 0.0285(15) 0.0261(14) 0.0618(18) -0.0019(12) -0.0067(13) 0.0038(13) C7 0.0227(13) 0.0279(14) 0.0350(13) 0.0000(11) -0.0023(10) 0.0005(11) C8 0.0273(15) 0.0363(17) 0.0380(15) 0.0009(12) -0.0061(12) -0.0018(11) C9 0.0243(13) 0.0297(14) 0.0331(13) 0.0016(11) -0.0003(10) 0.0019(11) C10 0.0299(15) 0.0307(14) 0.0350(13) 0.0012(12) 0.0012(11) 0.0011(11) O12 0.0342(12) 0.0438(12) 0.0691(14) 0.0030(10) -0.0141(10) -0.0021(10) 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' Cd Cd -0.8075 1.2024 '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 N3 Cd1 N1 139.63(8) yes N3 Cd1 O9 92.57(8) yes N1 Cd1 O9 89.93(8) yes N3 Cd1 O10 93.41(8) yes N1 Cd1 O10 91.04(8) yes O9 Cd1 O10 169.57(9) yes N3 Cd1 O11 135.91(7) yes N1 Cd1 O11 84.45(7) yes O9 Cd1 O11 87.41(9) yes O10 Cd1 O11 82.35(10) yes C3 O2 H2 109.5 ? C8 O6 H6A 109.5 ? Cd1 O9 H9A 119.4 ? Cd1 O9 H9B 110.1 ? H9A O9 H9B 116.4 ? Cd1 O10 H10A 107.7 ? Cd1 O10 H10B 112.9 ? H10A O10 H10B 116.9 ? Cd1 O11 H11A 106.6 ? Cd1 O11 H11B 106.4 ? H11A O11 H11B 116.2 ? C1 N1 C2 105.5(2) ? C1 N1 Cd1 130.54(19) ? C2 N1 Cd1 123.76(17) ? C1 N2 C4 108.2(2) ? C1 N2 H2A 125.9 ? C4 N2 H2A 125.9 ? C6 N3 C7 105.5(2) ? C6 N3 Cd1 131.54(18) ? C7 N3 Cd1 123.00(17) ? C6 N4 C9 108.5(2) ? C6 N4 H4A 125.7 ? C9 N4 H4A 125.7 ? N1 C1 N2 111.4(2) ? N1 C1 H1 124.3 ? N2 C1 H1 124.3 ? C4 C2 N1 109.4(2) ? C4 C2 C3 132.5(3) ? N1 C2 C3 118.1(2) ? O1 C3 O2 123.1(3) yes O1 C3 C2 119.3(3) ? O2 C3 C2 117.5(3) ? C2 C4 N2 105.5(2) ? C2 C4 C5 133.0(3) ? N2 C4 C5 121.5(2) ? O4 C5 O3 125.5(3) yes O4 C5 C4 119.3(3) ? O3 C5 C4 115.2(2) ? N3 C6 N4 111.0(2) ? N3 C6 H6 124.5 ? N4 C6 H6 124.5 ? N3 C7 C9 110.3(2) ? N3 C7 C8 119.2(2) ? C9 C7 C8 130.6(3) ? O5 C8 O6 122.5(2) yes O5 C8 C7 120.0(3) ? O6 C8 C7 117.6(2) ? N4 C9 C7 104.8(2) ? N4 C9 C10 121.8(2) ? C7 C9 C10 133.4(2) ? O8 C10 O7 125.1(3) yes O8 C10 C9 118.2(2) ? O7 C10 C9 116.7(2) ? H12B O12 H12A 116.2 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cd1 N3 2.257(2) yes Cd1 N1 2.261(2) yes Cd1 O9 2.276(2) yes Cd1 O10 2.288(3) yes Cd1 O11 2.374(2) yes O1 C3 1.202(4) yes O2 C3 1.298(4) yes O2 H2 0.8200 ? O3 C5 1.285(3) yes O4 C5 1.230(4) yes O5 C8 1.226(4) yes O6 C8 1.286(4) yes O6 H6A 0.8200 ? O7 C10 1.262(3) yes O8 C10 1.236(3) yes O9 H9A 0.8501 ? O9 H9B 0.8500 ? O10 H10A 0.8499 ? O10 H10B 0.8500 ? O11 H11A 0.8505 ? O11 H11B 0.8501 ? N1 C1 1.317(4) ? N1 C2 1.379(3) ? N2 C1 1.333(4) ? N2 C4 1.366(3) ? N2 H2A 0.8600 ? N3 C6 1.327(3) ? N3 C7 1.360(3) ? N4 C6 1.334(4) ? N4 C9 1.364(3) ? N4 H4A 0.8600 ? C1 H1 0.9300 ? C2 C4 1.366(4) ? C2 C3 1.480(4) ? C4 C5 1.478(4) ? C6 H6 0.9300 ? C7 C9 1.375(4) ? C7 C8 1.478(3) ? C9 C10 1.486(4) ? O12 H12B 0.8500 ? O12 H12A 0.8500 ? 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 O2 H2 O3 ? 0.82 1.64 2.458(3) 179 yes O6 H6A O7 ? 0.82 1.63 2.450(3) 178 yes N2 H2A O5 2_645 0.86 2.16 2.998(3) 164 yes N4 H4A O8 3_475 0.86 1.97 2.807(3) 164 yes O9 H9A O12 1_554 0.85 1.85 2.703(3) 178 yes O9 H9B O8 3_575 0.85 1.94 2.756(3) 160 yes O10 H10A O7 2_545 0.85 2.00 2.851(3) 172 yes O10 H10B O4 2_555 0.85 1.91 2.727(3) 160 yes O11 H11B O12 4_575 0.85 1.95 2.793(3) 169 yes O12 H12A O2 1_656 0.85 2.09 2.929(3) 170 yes O12 H12B O3 3_566 0.85 1.98 2.833(3) 179 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 N3 Cd1 N1 C1 174.2(2) O9 Cd1 N1 C1 80.3(3) O10 Cd1 N1 C1 -89.3(3) O11 Cd1 N1 C1 -7.1(3) N3 Cd1 N1 C2 -11.3(3) O9 Cd1 N1 C2 -105.1(2) O10 Cd1 N1 C2 85.2(2) O11 Cd1 N1 C2 167.5(2) N1 Cd1 N3 C6 9.9(3) O9 Cd1 N3 C6 102.8(3) O10 Cd1 N3 C6 -85.8(3) O11 Cd1 N3 C6 -168.3(2) N1 Cd1 N3 C7 -171.34(18) O9 Cd1 N3 C7 -78.4(2) O10 Cd1 N3 C7 93.0(2) O11 Cd1 N3 C7 10.5(3) C2 N1 C1 N2 -0.4(3) Cd1 N1 C1 N2 174.87(18) C4 N2 C1 N1 0.7(3) C1 N1 C2 C4 0.0(3) Cd1 N1 C2 C4 -175.70(17) C1 N1 C2 C3 179.2(3) Cd1 N1 C2 C3 3.5(3) C4 C2 C3 O1 178.1(3) N1 C2 C3 O1 -0.9(5) C4 C2 C3 O2 -2.5(5) N1 C2 C3 O2 178.5(3) N1 C2 C4 N2 0.4(3) C3 C2 C4 N2 -178.7(3) N1 C2 C4 C5 178.2(3) C3 C2 C4 C5 -0.9(5) C1 N2 C4 C2 -0.6(3) C1 N2 C4 C5 -178.8(2) C2 C4 C5 O4 -176.0(3) N2 C4 C5 O4 1.5(4) C2 C4 C5 O3 3.1(4) N2 C4 C5 O3 -179.4(2) C7 N3 C6 N4 0.3(3) Cd1 N3 C6 N4 179.25(19) C9 N4 C6 N3 -0.1(4) C6 N3 C7 C9 -0.4(3) Cd1 N3 C7 C9 -179.43(17) C6 N3 C7 C8 -179.4(2) Cd1 N3 C7 C8 1.5(3) N3 C7 C8 O5 -1.6(4) C9 C7 C8 O5 179.6(3) N3 C7 C8 O6 178.8(2) C9 C7 C8 O6 -0.1(4) C6 N4 C9 C7 -0.1(3) C6 N4 C9 C10 179.4(2) N3 C7 C9 N4 0.3(3) C8 C7 C9 N4 179.2(3) N3 C7 C9 C10 -179.2(3) C8 C7 C9 C10 -0.3(5) N4 C9 C10 O8 -1.0(4) C7 C9 C10 O8 178.4(3) N4 C9 C10 O7 179.8(2) C7 C9 C10 O7 -0.8(4) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308879