Structure-directing roles of polycarboxylate anions in the formation of Ag(i) coordination polymers with mixed ligands
Shen, Yi-Lin; Liu, Chia-Li; Tai, Hsun-Chih; Chen, Zhi-Ling; Chen, Jhy-Der; CrystEngComm 28 (2026) 1801–1811; doi:10.1039/D5CE01151E

data_7251533
_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            'C30 H31 Ag2 N6 O12'
_chemical_formula_weight         883.35
_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                78.820(4)
_cell_angle_beta                 85.334(5)
_cell_angle_gamma                78.078(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8579(15)
_cell_length_b                   12.1551(15)
_cell_length_c                   13.0789(16)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.33
_cell_volume                     1655.3(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.589
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+8.4310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4381
_reflns_number_total             6483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01151e2.cif
_cod_data_source_block           7
_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               7251533
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              20496