#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:59:14 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305346 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/15/7251528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251528
loop_
_publ_author_name
'Shen, Yi-Lin'
'Liu, Chia-Li'
'Tai, Hsun-Chih'
'Chen, Zhi-Ling'
'Chen, Jhy-Der'
_publ_section_title
;
 Structure-directing roles of polycarboxylate anions in the formation of
 Ag(i) coordination polymers with mixed ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1801
_journal_page_last               1811
_journal_paper_doi               10.1039/D5CE01151E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C12 H9 Ag N2 O5'
_chemical_formula_weight         369.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.331(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.779(2)
_cell_length_b                   7.1294(14)
_cell_length_c                   13.218(2)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.28
_cell_volume                     1202.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16417
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0279(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²+7.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2782
_reflns_number_total             2981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01151e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251527--7251535.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251528
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.728
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.43382(3) 0.46323(6) 0.10950(3) 0.03233(16) Uani 1 1 d . . . . .
O1 O 0.9717(3) 0.7401(5) 0.5036(3) 0.0319(7) Uani 1 1 d . . . . .
O2 O 0.2859(2) 0.4247(5) 0.0155(2) 0.0293(7) Uani 1 1 d . . . . .
O3 O 0.2135(3) 0.2749(6) 0.1428(3) 0.0379(9) Uani 1 1 d . . . . .
O4 O 0.0282(3) 0.5695(7) 0.2781(3) 0.0461(10) Uani 1 1 d . . . . .
O5 O 0.1687(3) 0.6719(6) 0.2036(3) 0.0414(9) Uani 1 1 d . . . . .
H5C H 0.181610 0.733651 0.257882 0.050 Uiso 1 1 d R U . . .
N1 N 0.5498(3) 0.5199(6) 0.2330(3) 0.0318(9) Uani 1 1 d . . . . .
N2 N 0.8617(3) 0.4904(5) 0.4893(3) 0.0242(7) Uani 1 1 d . . . . .
H2A H 0.858071 0.370820 0.481104 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5188(4) 0.5761(8) 0.3224(4) 0.0352(11) Uani 1 1 d . . . . .
H1A H 0.448028 0.601151 0.328507 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5867(4) 0.5993(7) 0.4069(4) 0.0312(10) Uani 1 1 d . . . . .
H2B H 0.561440 0.638337 0.467994 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6928(3) 0.5637(6) 0.3997(3) 0.0233(8) Uani 1 1 d . . . . .
C4 C 0.7248(4) 0.5059(8) 0.3069(4) 0.0339(11) Uani 1 1 d . . . . .
H4A H 0.795165 0.479863 0.299005 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6525(4) 0.4866(9) 0.2254(4) 0.0374(12) Uani 1 1 d . . . . .
H5A H 0.675876 0.449320 0.163137 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7652(3) 0.5964(7) 0.4923(3) 0.0272(9) Uani 1 1 d . . . . .
H6A H 0.781722 0.728986 0.497379 0.033 Uiso 1 1 calc R U . . .
H6B H 0.729514 0.561146 0.552245 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9548(3) 0.5704(6) 0.4987(3) 0.0208(8) Uani 1 1 d . . . . .
C8 C 0.2101(3) 0.3771(6) 0.0669(3) 0.0200(8) Uani 1 1 d . . . . .
C9 C 0.1023(3) 0.4493(5) 0.0316(3) 0.0171(7) Uani 1 1 d . . . . .
C10 C 0.0377(3) 0.5349(6) 0.0992(3) 0.0177(7) Uani 1 1 d . . . . .
C11 C -0.0646(3) 0.5845(6) 0.0678(3) 0.0186(7) Uani 1 1 d . . . . .
H11A H -0.107843 0.640239 0.113408 0.022 Uiso 1 1 calc R U . . .
C12 C 0.0769(3) 0.5888(6) 0.2048(3) 0.0233(8) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag O2 164.46(14) . . ?
N1 Ag O1 103.41(14) . 2_645 ?
O2 Ag O1 90.65(12) . 2_645 ?
N1 Ag O1 96.48(14) . 4_575 ?
O2 Ag O1 88.77(12) . 4_575 ?
O1 Ag O1 94.76(10) 2_645 4_575 ?
C7 O1 Ag 132.4(3) . 2_655 ?
C7 O1 Ag 142.3(3) . 4_676 ?
Ag O1 Ag 85.24(10) 2_655 4_676 ?
C8 O2 Ag 112.8(3) . . ?
C12 O5 H5C 110.6 . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Ag 119.9(3) . . ?
C5 N1 Ag 122.4(3) . . ?
C7 N2 C6 122.4(4) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 124.7(4) . . ?
C2 C3 C6 118.1(4) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N2 C6 C3 112.3(4) . . ?
N2 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 125.8(4) . . ?
O1 C7 C7 120.9(5) . 3_766 ?
N2 C7 C7 113.3(4) . 3_766 ?
O3 C8 O2 127.1(4) . . ?
O3 C8 C9 115.9(4) . . ?
O2 C8 C9 117.0(3) . . ?
C10 C9 C11 119.6(3) . 3_565 ?
C10 C9 C8 120.9(3) . . ?
C11 C9 C8 119.3(3) 3_565 . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C12 121.9(3) . . ?
C11 C10 C12 117.9(4) . . ?
C10 C11 C9 120.2(4) . 3_565 ?
C10 C11 H11A 119.9 . . ?
C9 C11 H11A 119.9 3_565 . ?
O4 C12 O5 124.9(4) . . ?
O4 C12 C10 124.3(4) . . ?
O5 C12 C10 110.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.178(4) . ?
Ag O2 2.218(3) . ?
Ag O1 2.536(3) 2_645 ?
Ag O1 2.597(3) 4_575 ?
O1 C7 1.231(5) . ?
O2 C8 1.262(5) . ?
O3 C8 1.239(5) . ?
O4 C12 1.189(6) . ?
O5 C12 1.316(6) . ?
O5 H5C 0.8500 . ?
N1 C1 1.330(7) . ?
N1 C5 1.344(6) . ?
N2 C7 1.319(5) . ?
N2 C6 1.449(6) . ?
N2 H2A 0.8600 . ?
C1 C2 1.383(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.388(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(7) . ?
C3 C6 1.509(6) . ?
C4 C5 1.385(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.529(8) 3_766 ?
C8 C9 1.518(5) . ?
C9 C10 1.393(5) . ?
C9 C11 1.395(5) 3_565 ?
C10 C11 1.393(5) . ?
C10 C12 1.506(5) . ?
C11 H11A 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.8(8) . . . . ?
Ag N1 C1 C2 174.2(4) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C6 178.0(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C6 C3 C4 C5 -177.6(5) . . . . ?
C1 N1 C5 C4 1.1(8) . . . . ?
Ag N1 C5 C4 -173.8(4) . . . . ?
C3 C4 C5 N1 -1.0(9) . . . . ?
C7 N2 C6 C3 124.9(4) . . . . ?
C4 C3 C6 N2 -24.4(7) . . . . ?
C2 C3 C6 N2 157.6(4) . . . . ?
Ag O1 C7 N2 -117.8(4) 2_655 . . . ?
Ag O1 C7 N2 58.8(7) 4_676 . . . ?
Ag O1 C7 C7 61.2(7) 2_655 . . 3_766 ?
Ag O1 C7 C7 -122.2(5) 4_676 . . 3_766 ?
C6 N2 C7 O1 -5.4(7) . . . . ?
C6 N2 C7 C7 175.6(4) . . . 3_766 ?
Ag O2 C8 O3 -34.9(6) . . . . ?
Ag O2 C8 C9 146.2(3) . . . . ?
O3 C8 C9 C10 50.4(6) . . . . ?
O2 C8 C9 C10 -130.6(4) . . . . ?
O3 C8 C9 C11 -124.3(4) . . . 3_565 ?
O2 C8 C9 C11 54.7(5) . . . 3_565 ?
C11 C9 C10 C11 0.8(7) 3_565 . . . ?
C8 C9 C10 C11 -173.9(4) . . . . ?
C11 C9 C10 C12 -175.0(4) 3_565 . . . ?
C8 C9 C10 C12 10.3(6) . . . . ?
C9 C10 C11 C9 -0.8(7) . . . 3_565 ?
C12 C10 C11 C9 175.2(4) . . . 3_565 ?
C9 C10 C12 O4 -139.3(5) . . . . ?
C11 C10 C12 O4 44.8(7) . . . . ?
C9 C10 C12 O5 45.2(6) . . . . ?
C11 C10 C12 O5 -130.7(4) . . . . ?
