#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:59:14 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305346 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/15/7251532.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_7251532
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            'C16 H12 Ag N2 O7'
_chemical_formula_weight         452.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                84.881(7)
_cell_angle_beta                 70.317(5)
_cell_angle_gamma                70.793(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6861(19)
_cell_length_b                   8.914(2)
_cell_length_c                   11.391(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.44
_cell_volume                     784.0(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.899
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0282(16)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0305
_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)+(0.0353P)²+0.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3552
_reflns_number_total             3905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01151e2.cif
_cod_data_source_block           8
_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_database_code               7251532
_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   0.416
_shelx_estimated_absorpt_t_max   0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.50980(2) 0.57615(2) 0.12976(2) 0.03446(9) Uani 1 1 d . . . . .
O1 O 1.3955(2) 0.20728(18) 0.01467(15) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.2649(2) 0.67500(19) 0.27446(16) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.2278(3) 0.9154(2) 0.1887(2) 0.0478(6) Uani 1 1 d . . . . .
O4 O -0.5086(2) 1.32396(18) 0.55695(16) 0.0301(4) Uani 1 1 d . . . . .
O5 O -0.2887(2) 1.37141(18) 0.40318(17) 0.0338(4) Uani 1 1 d . . . . .
H5C H -0.358004 1.465898 0.415792 0.041 Uiso 1 1 d R U . . .
O6 O -0.4536(2) 0.7568(2) 0.70305(16) 0.0307(4) Uani 1 1 d . . . . .
O7 O -0.1999(3) 0.5740(2) 0.6094(2) 0.0590(7) Uani 1 1 d . . . . .
H7C H -0.249717 0.508528 0.649525 0.071 Uiso 1 1 d R U . . .
N1 N 0.7659(2) 0.4199(2) 0.02670(19) 0.0264(4) Uani 1 1 d . . . . .
N2 N 1.3872(2) 0.0246(2) -0.10951(17) 0.0240(4) Uani 1 1 d . . . . .
H2A H 1.412681 -0.074969 -0.124761 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8567(3) 0.4667(3) -0.0831(2) 0.0268(4) Uani 1 1 d . . . . .
H1A H 0.804366 0.561202 -0.116206 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0252(3) 0.3793(3) -0.1485(2) 0.0247(4) Uani 1 1 d . . . . .
H2B H 1.083743 0.414955 -0.224170 0.030 Uiso 1 1 calc R U . . .
C3 C 1.1067(3) 0.2371(2) -0.10001(19) 0.0208(4) Uani 1 1 d . . . . .
C4 C 1.2882(3) 0.1410(3) -0.1772(2) 0.0265(4) Uani 1 1 d . . . . .
H4A H 1.280749 0.085705 -0.243694 0.032 Uiso 1 1 calc R U . . .
H4B H 1.351342 0.214136 -0.215824 0.032 Uiso 1 1 calc R U . . .
C5 C 1.4391(3) 0.0690(2) -0.02466(19) 0.0200(4) Uani 1 1 d . . . . .
C6 C 1.0146(3) 0.1893(3) 0.0149(2) 0.0258(4) Uani 1 1 d . . . . .
H6A H 1.065352 0.096927 0.050965 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8452(3) 0.2828(3) 0.0742(2) 0.0278(5) Uani 1 1 d . . . . .
H7A H 0.783554 0.249625 0.149890 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1771(3) 0.8232(2) 0.26765(19) 0.0212(4) Uani 1 1 d . . . . .
C9 C -0.0005(3) 0.8835(2) 0.36556(18) 0.0186(4) Uani 1 1 d . . . . .
C10 C -0.0714(3) 0.7791(2) 0.44877(19) 0.0212(4) Uani 1 1 d . . . . .
H10A H -0.008907 0.671415 0.443940 0.025 Uiso 1 1 calc R U . . .
C11 C -0.2350(3) 0.8347(2) 0.53905(19) 0.0201(4) Uani 1 1 d . . . . .
C12 C -0.3097(3) 0.7201(2) 0.6267(2) 0.0249(4) Uani 1 1 d . . . . .
C13 C -0.3285(3) 0.9972(2) 0.54660(19) 0.0213(4) Uani 1 1 d . . . . .
H13A H -0.437213 1.034959 0.606178 0.026 Uiso 1 1 calc R U . . .
C14 C -0.2589(3) 1.1029(2) 0.46472(19) 0.0191(4) Uani 1 1 d . . . . .
C15 C -0.0954(3) 1.0470(2) 0.37405(18) 0.0192(4) Uani 1 1 d . . . . .
H15A H -0.049694 1.117446 0.319666 0.023 Uiso 1 1 calc R U . . .
C16 C -0.3628(3) 1.2768(2) 0.47868(19) 0.0210(4) 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
O2 Ag N1 162.23(7) . . ?
O2 Ag O1 111.88(6) . 2_765 ?
N1 Ag O1 84.37(7) . 2_765 ?
C5 O1 Ag 121.05(14) . 2_765 ?
C8 O2 Ag 118.27(14) . . ?
C16 O5 H5C 108.9 . . ?
C12 O7 H7C 110.4 . . ?
C1 N1 C7 117.90(19) . . ?
C1 N1 Ag 119.49(15) . . ?
C7 N1 Ag 122.32(16) . . ?
C5 N2 C4 121.54(18) . . ?
C5 N2 H2A 119.2 . . ?
C4 N2 H2A 119.2 . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C6 C3 C2 118.18(19) . . ?
C6 C3 C4 123.73(19) . . ?
C2 C3 C4 118.07(19) . . ?
N2 C4 C3 115.77(18) . . ?
N2 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
N2 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
O1 C5 N2 125.09(19) . . ?
O1 C5 C5 120.9(2) . 2_855 ?
N2 C5 C5 114.0(2) . 2_855 ?
C7 C6 C3 118.7(2) . . ?
C7 C6 H6A 120.6 . . ?
C3 C6 H6A 120.6 . . ?
N1 C7 C6 123.0(2) . . ?
N1 C7 H7A 118.5 . . ?
C6 C7 H7A 118.5 . . ?
O3 C8 O2 124.7(2) . . ?
O3 C8 C9 119.01(19) . . ?
O2 C8 C9 116.26(18) . . ?
C10 C9 C15 119.22(18) . . ?
C10 C9 C8 120.99(18) . . ?
C15 C9 C8 119.79(18) . . ?
C11 C10 C9 120.97(18) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C13 119.42(19) . . ?
C10 C11 C12 120.12(18) . . ?
C13 C11 C12 120.46(18) . . ?
O6 C12 O7 123.9(2) . . ?
O6 C12 C11 124.39(19) . . ?
O7 C12 C11 111.69(19) . . ?
C14 C13 C11 120.22(19) . . ?
C14 C13 H13A 119.9 . . ?
C11 C13 H13A 119.9 . . ?
C13 C14 C15 120.30(18) . . ?
C13 C14 C16 118.13(18) . . ?
C15 C14 C16 121.56(18) . . ?
C14 C15 C9 119.87(18) . . ?
C14 C15 H15A 120.1 . . ?
C9 C15 H15A 120.1 . . ?
O4 C16 O5 123.48(18) . . ?
O4 C16 C14 120.85(19) . . ?
O5 C16 C14 115.67(18) . . ?
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 O2 2.1640(16) . ?
Ag N1 2.1819(19) . ?
Ag O1 2.5840(17) 2_765 ?
O1 C5 1.242(3) . ?
O2 C8 1.301(3) . ?
O3 C8 1.231(3) . ?
O4 C16 1.238(3) . ?
O5 C16 1.311(3) . ?
O5 H5C 0.8499 . ?
O6 C12 1.215(3) . ?
O7 C12 1.322(3) . ?
O7 H7C 0.8500 . ?
N1 C1 1.349(3) . ?
N1 C7 1.357(3) . ?
N2 C5 1.331(3) . ?
N2 C4 1.459(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.386(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.401(3) . ?
C2 H2B 0.9300 . ?
C3 C6 1.398(3) . ?
C3 C4 1.518(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.539(4) 2_855 ?
C6 C7 1.393(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.521(3) . ?
C9 C10 1.404(3) . ?
C9 C15 1.412(3) . ?
C10 C11 1.402(3) . ?
C10 H10A 0.9300 . ?
C11 C13 1.403(3) . ?
C11 C12 1.510(3) . ?
C13 C14 1.401(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.403(3) . ?
C14 C16 1.507(3) . ?
C15 H15A 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
C7 N1 C1 C2 0.8(3) . . . . ?
Ag N1 C1 C2 174.73(17) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C6 -0.9(3) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C5 N2 C4 C3 -67.8(3) . . . . ?
C6 C3 C4 N2 -20.8(3) . . . . ?
C2 C3 C4 N2 161.3(2) . . . . ?
Ag O1 C5 N2 -66.6(3) 2_765 . . . ?
Ag O1 C5 C5 114.0(2) 2_765 . . 2_855 ?
C4 N2 C5 O1 7.9(3) . . . . ?
C4 N2 C5 C5 -172.6(2) . . . 2_855 ?
C2 C3 C6 C7 1.5(3) . . . . ?
C4 C3 C6 C7 -176.4(2) . . . . ?
C1 N1 C7 C6 0.0(3) . . . . ?
Ag N1 C7 C6 -173.81(18) . . . . ?
C3 C6 C7 N1 -1.1(4) . . . . ?
Ag O2 C8 O3 -4.7(3) . . . . ?
Ag O2 C8 C9 175.25(13) . . . . ?
O3 C8 C9 C10 173.0(2) . . . . ?
O2 C8 C9 C10 -7.0(3) . . . . ?
O3 C8 C9 C15 -7.5(3) . . . . ?
O2 C8 C9 C15 172.46(19) . . . . ?
C15 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C11 179.95(19) . . . . ?
C9 C10 C11 C13 -0.3(3) . . . . ?
C9 C10 C11 C12 179.34(19) . . . . ?
C10 C11 C12 O6 -176.0(2) . . . . ?
C13 C11 C12 O6 3.7(3) . . . . ?
C10 C11 C12 O7 3.3(3) . . . . ?
C13 C11 C12 O7 -177.0(2) . . . . ?
C10 C11 C13 C14 -0.1(3) . . . . ?
C12 C11 C13 C14 -179.8(2) . . . . ?
C11 C13 C14 C15 0.4(3) . . . . ?
C11 C13 C14 C16 -178.59(19) . . . . ?
C13 C14 C15 C9 -0.2(3) . . . . ?
C16 C14 C15 C9 178.71(18) . . . . ?
C10 C9 C15 C14 -0.2(3) . . . . ?
C8 C9 C15 C14 -179.68(18) . . . . ?
C13 C14 C16 O4 -2.9(3) . . . . ?
C15 C14 C16 O4 178.2(2) . . . . ?
C13 C14 C16 O5 177.26(19) . . . . ?
C15 C14 C16 O5 -1.7(3) . . . . ?
