#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/43/2204300.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_2204300 loop_ _publ_author_name 'Deng, Bing' 'Liu, Zhao-Di' 'Liu, Xiu-Ying' 'Tan, Min-Yu' 'Zhu, Hai-Liang ' _publ_section_title ; Bis(2-aminopyridine-\kN^1^)silver(I) perchlorate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1444 _journal_page_last m1446 _journal_paper_doi 10.1107/S1600536804022780 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Ag (C5 H6 N2)2] Cl O4' _chemical_formula_moiety 'C10 H12 Ag N4 +, Cl O4 -' _chemical_formula_sum 'C10 H12 Ag Cl N4 O4' _chemical_formula_weight 395.56 _chemical_name_systematic ; Bis(2-aminopyridine-\kN^1^)silver(I) perchlorate ; _space_group_IT_number 64 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 12.720(4) _cell_length_b 9.810(3) _cell_length_c 21.710(7) _cell_measurement_reflns_used 1237 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 2.5 _cell_volume 2709.0(15) _computing_cell_refinement SMART _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction 'SAINT (Siemens, 1996)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997b)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker SMART 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 0.0533 _diffrn_reflns_av_sigmaI/netI 0.0329 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 5599 _diffrn_reflns_theta_full 25.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_min 1.88 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.704 _exptl_absorpt_correction_T_max 0.8089 _exptl_absorpt_correction_T_min 0.7056 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.940 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1568 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _refine_diff_density_max 1.130 _refine_diff_density_min -0.747 _refine_ls_extinction_coef 0.0065(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 112 _refine_ls_number_reflns 1241 _refine_ls_number_restraints 29 _refine_ls_restrained_S_all 1.160 _refine_ls_R_factor_all 0.0761 _refine_ls_R_factor_gt 0.0552 _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^)+(0.1098P)^2^+2.4400P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1470 _refine_ls_wR_factor_ref 0.1740 _reflns_number_gt 964 _reflns_number_total 1241 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6443.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_Hall '-C 2bc 2' _cod_database_code 2204300 _cod_database_fobs_code 2204300 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' 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 Ag1 0.15153(5) 0.0000 0.5000 0.0887(5) Uani d S 1 . . Ag Cl1 0.0000 0.33614(18) 0.60297(8) 0.0552(6) Uani d SD 1 . . Cl N1 0.1489(3) 0.0955(5) 0.4121(2) 0.0623(13) Uani d . 1 . . N N2 0.1512(4) 0.3121(6) 0.4534(2) 0.0730(15) Uani d . 1 . . N H2A 0.1552 0.2777 0.4898 0.088 Uiso calc R 1 . . H H2B 0.1500 0.3991 0.4487 0.088 Uiso calc R 1 . . H C1 0.1469(4) 0.2293(6) 0.4036(3) 0.0541(13) Uani d . 1 . . C C2 0.1409(4) 0.2844(6) 0.3452(3) 0.0630(16) Uani d . 1 . . C H2 0.1382 0.3785 0.3401 0.076 Uiso calc R 1 . . H C3 0.1387(5) 0.2020(8) 0.2957(3) 0.0771(19) Uani d . 1 . . C H3 0.1342 0.2385 0.2563 0.093 Uiso calc R 1 . . H C4 0.1433(5) 0.0626(9) 0.3041(4) 0.085(2) Uani d . 1 . . C H4 0.1433 0.0030 0.2708 0.103 Uiso calc R 1 . . H C5 0.1477(4) 0.0164(7) 0.3625(5) 0.076(2) Uani d . 1 . . C H5 0.1500 -0.0775 0.3684 0.091 Uiso calc R 1 . . H O1 0.0000 0.2173(6) 0.5667(3) 0.097(2) Uani d SD 1 A . O O2 0.0000 0.4518(10) 0.5659(5) 0.076(3) Uani d SPDU 0.50 A 1 O O3 0.0901(11) 0.3432(15) 0.6404(7) 0.137(5) Uani d PDU 0.50 A 1 O O2' 0.0000 0.299(2) 0.6642(4) 0.114(5) Uani d SPDU 0.50 A 2 O O3' 0.0983(10) 0.3912(18) 0.5895(8) 0.149(5) Uani d PDU 0.50 A 2 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 Ag1 0.0885(7) 0.0870(8) 0.0906(7) 0.000 0.000 0.0454(4) Cl1 0.0653(12) 0.0495(11) 0.0507(10) 0.000 0.000 0.0041(8) N1 0.059(3) 0.057(3) 0.071(3) 0.003(2) 0.010(2) 0.016(3) N2 0.093(4) 0.066(3) 0.061(3) 0.010(3) 0.005(2) 0.005(3) C1 0.044(3) 0.059(3) 0.060(3) 0.003(2) 0.006(2) 0.011(3) C2 0.064(4) 0.062(4) 0.062(3) 0.003(3) -0.003(2) 0.017(3) C3 0.080(4) 0.094(5) 0.057(4) -0.006(4) -0.001(3) 0.012(4) C4 0.089(5) 0.084(5) 0.083(5) -0.012(4) 0.010(3) -0.010(4) C5 0.074(4) 0.059(4) 0.095(6) -0.011(3) 0.016(3) 0.008(4) O1 0.156(7) 0.048(4) 0.087(4) 0.000 0.000 -0.002(3) O2 0.119(8) 0.039(5) 0.070(6) 0.000 0.000 0.014(5) O3 0.133(8) 0.136(9) 0.142(8) -0.016(7) -0.061(7) 0.004(7) O2' 0.138(10) 0.143(10) 0.062(6) 0.000 0.000 0.003(7) O3' 0.144(8) 0.157(9) 0.147(9) -0.057(8) 0.025(7) -0.023(8) 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 N1 Ag1 N1 . 4_556 178.2(2) O2' Cl1 O2 . . 140.7(10) O2' Cl1 O3' . 12 107.8(8) O2 Cl1 O3' . 12 64.0(8) O2' Cl1 O3' . . 107.8(8) O2 Cl1 O3' . . 64.0(8) O3' Cl1 O3' 12 . 127.7(17) O2' Cl1 O1 . . 108.7(9) O2 Cl1 O1 . . 110.7(6) O3' Cl1 O1 12 . 101.7(7) O3' Cl1 O1 . . 101.7(7) O2' Cl1 O3 . . 57.0(8) O2 Cl1 O3 . . 107.1(7) O3' Cl1 O3 12 . 146.5(9) O3' Cl1 O3 . . 51.1(8) O1 Cl1 O3 . . 111.3(7) O2' Cl1 O3 . 12 57.0(8) O2 Cl1 O3 . 12 107.1(7) O3' Cl1 O3 12 12 51.1(8) O3' Cl1 O3 . 12 146.5(9) O1 Cl1 O3 . 12 111.3(7) O3 Cl1 O3 . 12 109.1(16) C1 N1 C5 . . 117.7(6) C1 N1 Ag1 . . 124.2(4) C5 N1 Ag1 . . 118.1(4) C1 N2 H2A . . 120.0 C1 N2 H2B . . 120.0 H2A N2 H2B . . 120.0 N1 C1 N2 . . 118.9(5) N1 C1 C2 . . 121.1(6) N2 C1 C2 . . 120.0(5) C3 C2 C1 . . 119.9(6) C3 C2 H2 . . 120.0 C1 C2 H2 . . 120.0 C2 C3 C4 . . 119.3(7) C2 C3 H3 . . 120.4 C4 C3 H3 . . 120.4 C5 C4 C3 . . 117.4(8) C5 C4 H4 . . 121.3 C3 C4 H4 . . 121.3 N1 C5 C4 . . 124.5(7) N1 C5 H5 . . 117.7 C4 C5 H5 . . 117.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ag1 N1 . 2.126(5) Ag1 N1 4_556 2.126(5) Cl1 O2' . 1.378(9) Cl1 O2 . 1.390(8) Cl1 O3' 12 1.394(9) Cl1 O3' . 1.394(9) Cl1 O1 . 1.407(6) Cl1 O3 . 1.407(8) Cl1 O3 12 1.407(8) N1 C1 . 1.326(8) N1 C5 . 1.329(10) N2 C1 . 1.352(8) N2 H2A . 0.86 N2 H2B . 0.86 C1 C2 . 1.381(8) C2 C3 . 1.345(9) C2 H2 . 0.93 C3 C4 . 1.381(12) C3 H3 . 0.93 C4 C5 . 1.346(13) C4 H4 . 0.93 C5 H5 . 0.93 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 N2 H2A O3' . 0.86 2.54 3.128(16) 126 N2 H2A O1 . 0.86 2.65 3.259(8) 128 N2 H2B O3' 4_566 0.86 2.31 3.130(17) 159 N2 H2B O2 9_566 0.86 2.43 3.041(9) 129 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 C5 N1 C1 N2 -178.1(5) Ag1 N1 C1 N2 2.9(7) C5 N1 C1 C2 1.7(7) Ag1 N1 C1 C2 -177.2(4) N1 C1 C2 C3 -1.2(8) N2 C1 C2 C3 178.7(5) C1 C2 C3 C4 -0.4(9) C2 C3 C4 C5 1.2(10) C1 N1 C5 C4 -0.8(9) Ag1 N1 C5 C4 178.2(5) C3 C4 C5 N1 -0.7(10) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139067007