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_7244459
_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 H20 Ag4 N14 O18 U, 3(H2 O)'
_chemical_formula_sum            'C16 H26 Ag4 N14 O21 U'
_chemical_formula_weight         1420.02
_chemical_name_systematic
;
poly[[tetrakis[2-(1,2,4-triazol-4-yl)acetato)]-bis(Nitrato)]-aqua-
tetrasilver(I)] aquadioxouranium(VI) Trihydrate] 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 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                90
_cell_angle_beta                 92.905(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8427(10)
_cell_length_b                   16.4538(10)
_cell_length_c                   9.0590(8)
_cell_measurement_reflns_used    11269
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.303
_cell_measurement_theta_min      2.121
_cell_volume                     1762.9(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11269
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.303
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.863
_exptl_absorpt_correction_T_max  0.2017
_exptl_absorpt_correction_T_min  0.1392
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.675
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0467P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.677
_reflns_Friedel_fraction_max     0.643
_reflns_number_gt                5854
_reflns_number_total             6495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01549d2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7244459
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.301
_shelx_estimated_absorpt_t_max   0.371
_shelx_res_checksum              67748
_shelx_hkl_checksum              45667