#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:59:14 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305346 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/15/7251531.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_7251531
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            'C24 H19 Ag N4 O7'
_chemical_formula_weight         583.30
_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                 93.170(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5629(16)
_cell_length_b                   25.199(5)
_cell_length_c                   10.864(2)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.48
_cell_volume                     2340.6(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.616
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0367
_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)+(0.0256P)²+1.0625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3265
_reflns_number_total             4616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01151e2.cif
_cod_data_source_block           5
_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               7251531
_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   0.461
_shelx_estimated_absorpt_t_max   0.914
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 -0.75372(3) 0.02652(2) 1.53029(2) 0.03621(9) Uani 1 1 d . . . . .
O1 O -0.3274(3) 0.08248(9) 0.9820(2) 0.0432(6) Uani 1 1 d . . . . .
O2 O -0.2209(3) -0.04971(10) 1.0347(2) 0.0486(7) Uani 1 1 d . . . . .
O3 O -0.8253(2) 0.11190(8) 1.65537(19) 0.0339(5) Uani 1 1 d . . . . .
O4 O -0.6017(2) 0.07644(8) 1.72802(18) 0.0301(5) Uani 1 1 d . . . . .
O5 O -0.6677(3) 0.32915(10) 2.0706(3) 0.0619(8) Uani 1 1 d . . . . .
O6 O -0.4253(3) 0.29990(10) 2.0711(2) 0.0593(8) Uani 1 1 d . . . . .
H6C H -0.399728 0.331287 2.092605 0.071 Uiso 1 1 d R U . . .
O7 O -0.7753(3) 0.42104(9) 2.1796(2) 0.0588(8) Uani 1 1 d . . . . .
H7C H -0.742446 0.391535 2.153373 0.071 Uiso 1 1 d R U . . .
H7D H -0.870626 0.417345 2.195972 0.071 Uiso 1 1 d R U . . .
N1 N -0.6213(3) 0.06805(10) 1.3940(2) 0.0322(6) Uani 1 1 d . . . . .
N2 N -0.3953(3) 0.02685(10) 1.1366(2) 0.0285(6) Uani 1 1 d . . . . .
H2A H -0.391462 -0.005917 1.158733 0.034 Uiso 1 1 calc R U . . .
N3 N -0.1666(3) 0.00558(10) 0.8760(2) 0.0295(6) Uani 1 1 d . . . . .
H3A H -0.185242 0.037124 0.848723 0.035 Uiso 1 1 calc R U . . .
N4 N 0.1034(3) -0.02575(11) 0.6392(2) 0.0305(6) Uani 1 1 d . . . . .
C1 C -0.5455(3) 0.03949(12) 1.3122(3) 0.0255(7) Uani 1 1 d . . . . .
H1A H -0.539849 0.002908 1.322732 0.031 Uiso 1 1 calc R U . . .
C2 C -0.4751(3) 0.06175(12) 1.2123(3) 0.0259(7) Uani 1 1 d . . . . .
C3 C -0.4862(4) 0.11623(14) 1.1960(3) 0.0472(10) Uani 1 1 d . . . . .
H3B H -0.443960 0.132556 1.128593 0.057 Uiso 1 1 calc R U . . .
C4 C -0.5616(5) 0.14570(14) 1.2821(4) 0.0566(11) Uani 1 1 d . . . . .
H4B H -0.568179 0.182385 1.274139 0.068 Uiso 1 1 calc R U . . .
C5 C -0.6269(4) 0.12088(14) 1.3796(3) 0.0468(10) Uani 1 1 d . . . . .
H5A H -0.676327 0.141304 1.437208 0.056 Uiso 1 1 calc R U . . .
C6 C -0.3240(3) 0.03951(12) 1.0328(3) 0.0271(7) Uani 1 1 d . . . . .
C7 C -0.2316(3) -0.00747(13) 0.9817(3) 0.0279(7) Uani 1 1 d . . . . .
C8 C -0.0712(3) -0.02653(13) 0.8044(3) 0.0258(7) Uani 1 1 d . . . . .
C9 C -0.0543(4) -0.08071(13) 0.8175(3) 0.0378(8) Uani 1 1 d . . . . .
H9A H -0.104964 -0.099182 0.877759 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0410(4) -0.10668(13) 0.7377(3) 0.0428(9) Uani 1 1 d . . . . .
H10A H 0.053925 -0.143249 0.743538 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1162(4) -0.07868(14) 0.6502(3) 0.0379(8) Uani 1 1 d . . . . .
H11A H 0.178172 -0.096975 0.596822 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0108(3) -0.00052(13) 0.7151(3) 0.0285(7) Uani 1 1 d . . . . .
H12A H 0.000723 0.036114 0.708069 0.034 Uiso 1 1 calc R U . . .
C13 C -0.7050(3) 0.11168(11) 1.7289(3) 0.0251(7) Uani 1 1 d . . . . .
C14 C -0.6811(3) 0.15751(11) 1.8177(3) 0.0251(7) Uani 1 1 d . . . . .
C15 C -0.5346(4) 0.17877(13) 1.8324(3) 0.0367(8) Uani 1 1 d . . . . .
H15A H -0.453348 0.163093 1.792101 0.044 Uiso 1 1 calc R U . . .
C16 C -0.5031(4) 0.22316(13) 1.9057(3) 0.0393(9) Uani 1 1 d . . . . .
H16A H -0.402508 0.237206 1.910836 0.047 Uiso 1 1 calc R U . . .
C17 C -0.6175(3) 0.24666(12) 1.9706(3) 0.0307(8) Uani 1 1 d . . . . .
C18 C -0.5754(4) 0.29562(13) 2.0437(3) 0.0352(8) Uani 1 1 d . . . . .
C19 C -0.7730(3) 0.22522(12) 1.9630(3) 0.0286(7) Uani 1 1 d . . . . .
C20 C -0.8959(4) 0.24549(14) 2.0320(3) 0.0431(9) Uani 1 1 d . . . . .
H20A H -0.876343 0.274056 2.084834 0.052 Uiso 1 1 calc R U . . .
C21 C -1.0415(4) 0.22395(14) 2.0223(4) 0.0497(10) Uani 1 1 d . . . . .
H21A H -1.120647 0.238315 2.067280 0.060 Uiso 1 1 calc R U . . .
C22 C -1.0736(4) 0.18016(14) 1.9450(3) 0.0421(9) Uani 1 1 d . . . . .
H22A H -1.173612 0.165633 1.939159 0.051 Uiso 1 1 calc R U . . .
C23 C -0.9590(3) 0.15896(12) 1.8786(3) 0.0336(8) Uani 1 1 d . . . . .
H23A H -0.981575 0.129755 1.828357 0.040 Uiso 1 1 calc R U . . .
C24 C -0.8054(3) 0.18050(11) 1.8843(3) 0.0250(7) 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 N4 169.27(9) . 1_456 ?
C18 O6 H6C 112.0 . . ?
H7C O7 H7D 108.3 . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Ag 118.8(2) . . ?
C5 N1 Ag 122.6(2) . . ?
C6 N2 C2 126.7(3) . . ?
C6 N2 H2A 116.7 . . ?
C2 N2 H2A 116.7 . . ?
C7 N3 C8 127.5(3) . . ?
C7 N3 H3A 116.2 . . ?
C8 N3 H3A 116.2 . . ?
C12 N4 C11 117.7(3) . . ?
C12 N4 Ag 114.6(2) . 1_654 ?
C11 N4 Ag 126.9(2) . 1_654 ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 N2 125.2(3) . . ?
C1 C2 N2 116.8(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 H3B 120.8 . . ?
C2 C3 H3B 120.8 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4B 119.9 . . ?
C3 C4 H4B 119.9 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
O1 C6 N2 126.2(3) . . ?
O1 C6 C7 121.3(3) . . ?
N2 C6 C7 112.6(3) . . ?
O2 C7 N3 126.7(3) . . ?
O2 C7 C6 121.9(3) . . ?
N3 C7 C6 111.4(3) . . ?
C9 C8 C12 118.9(3) . . ?
C9 C8 N3 124.8(3) . . ?
C12 C8 N3 116.3(3) . . ?
C8 C9 C10 117.7(3) . . ?
C8 C9 H9A 121.2 . . ?
C10 C9 H9A 121.2 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
N4 C11 C10 122.2(3) . . ?
N4 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
N4 C12 C8 123.1(3) . . ?
N4 C12 H12A 118.5 . . ?
C8 C12 H12A 118.5 . . ?
O4 C13 O3 123.2(3) . . ?
O4 C13 C14 118.4(3) . . ?
O3 C13 C14 118.4(3) . . ?
C15 C14 C24 118.9(3) . . ?
C15 C14 C13 117.8(3) . . ?
C24 C14 C13 123.3(3) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C19 119.6(3) . . ?
C16 C17 C18 118.0(3) . . ?
C19 C17 C18 122.4(3) . . ?
O5 C18 O6 122.5(3) . . ?
O5 C18 C17 124.3(3) . . ?
O6 C18 C17 113.1(3) . . ?
C20 C19 C24 118.3(3) . . ?
C20 C19 C17 123.1(3) . . ?
C24 C19 C17 118.6(3) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C23 C24 C19 118.3(3) . . ?
C23 C24 C14 122.1(3) . . ?
C19 C24 C14 119.5(3) . . ?
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 2.182(3) . ?
Ag N4 2.189(3) 1_456 ?
O1 C6 1.215(3) . ?
O2 C7 1.212(4) . ?
O3 C13 1.268(3) . ?
O4 C13 1.254(3) . ?
O5 C18 1.204(4) . ?
O6 C18 1.307(4) . ?
O6 H6C 0.8501 . ?
O7 H7C 0.8500 . ?
O7 H7D 0.8499 . ?
N1 C1 1.339(4) . ?
N1 C5 1.341(4) . ?
N2 C6 1.350(4) . ?
N2 C2 1.407(4) . ?
N2 H2A 0.8600 . ?
N3 C7 1.344(4) . ?
N3 C8 1.413(4) . ?
N3 H3A 0.8600 . ?
N4 C12 1.336(4) . ?
N4 C11 1.343(4) . ?
C1 C2 1.388(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.387(4) . ?
C3 C4 1.383(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.544(4) . ?
C8 C9 1.379(4) . ?
C8 C12 1.393(4) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.511(4) . ?
C14 C15 1.365(4) . ?
C14 C24 1.441(4) . ?
C15 C16 1.391(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.373(4) . ?
C16 H16A 0.9300 . ?
C17 C19 1.435(4) . ?
C17 C18 1.500(4) . ?
C19 C20 1.420(4) . ?
C19 C24 1.433(4) . ?
C20 C21 1.359(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.405(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.359(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.421(4) . ?
C23 H23A 0.9300 . ?
