1,2,4-Triazolyl-4-acetate: a ditopic ligand combining soft and hard donor sites in homometallic (AgI) and heterometallic (AgI/UVI) coordination polymers
Senchyk, Ganna A.; Lysenko, Andrey B.; Krautscheid, Harald; Rusanov, Eduard B.; Karbowiak, Miroslaw; Domasevitch, Kostiantyn V.; CrystEngComm  (2022) –; doi:10.1039/D1CE01549D

data_7244460
_publ_section_title
;
 1,2,4-Triazolyl-4-acetate: a ditopic ligand combining soft and hard donor
 sites in homometallic (AgI) and heterometallic (AgI/UVI) coordination
 polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01549D
_journal_year                    2022
_chemical_formula_moiety         'C16 H18 Ag4 N12 O8, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C16 H22 Ag4 N14 O16'
_chemical_formula_weight         1097.95
_chemical_name_systematic
;
poly[[bis[2-(1,2,4-triazol-4-yl)acetato)]-bis[2-(1,2,4-triazol-4-yl)acetic 
acid)]tetrasilver(I)] dinitrate dihydrate]] 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.061(10)
_cell_angle_beta                 98.041(10)
_cell_angle_gamma                109.612(9)
_cell_formula_units_Z            1
_cell_length_a                   7.2551(6)
_cell_length_b                   7.5170(7)
_cell_length_c                   15.0801(13)
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.909
_cell_measurement_theta_min      2.775
_cell_volume                     754.26(13)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe Image Plate Diffraction System-2T'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7012
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_min         2.775
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.656
_exptl_absorpt_correction_T_max  0.4671
_exptl_absorpt_correction_T_min  0.4063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2711
_reflns_number_total             3556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01549d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        754.26(12)
_cod_database_code               7244460
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.619
_shelx_res_checksum              3899
_shelx_hkl_checksum              90827