2D and 3D silver-based coordination polymers with thiomorpholine-4-carbonitrile and piperazine-1,4-dicarbonitrile: structure, intermolecular interactions, photocatalysis, and thermal behavior
Ristić, Predrag; Filipović, Nenad; Blagojević, Vladimir; Ćirković, Jovana; Holló, Berta Barta; Đokić, Veljko R.; Donnard, Morgan; Gulea, Mihaela; Marjanović, Ivana; Klisurić, Olivera R.; Todorović, Tamara R.; CrystEngComm 23 (2021) 4799–4815; doi:10.1039/D1CE00394A

data_7242959
_publ_section_title
;
 2D and 3D silver-based coordination polymers with
 thiomorpholine-4-carbonitrile and piperazine-1,4-dicarbonitrile:
 structure, intermolecular interactions, photocatalysis, and thermal
 behavior
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4799
_journal_page_last               4815
_journal_paper_doi               10.1039/D1CE00394A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(C5 H8 Ag0.50 N2 S), Cl O4'
_chemical_formula_sum            'C10 H16 Ag Cl N4 O4 S2'
_chemical_formula_weight         463.71
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1198(3)
_cell_length_b                   13.1198(3)
_cell_length_c                   4.6860(2)
_cell_measurement_reflns_used    673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2660
_cell_measurement_theta_min      4.7670
_cell_volume                     806.60(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement
'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_computing_structure_solution
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1213
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.667
_diffrn_reflns_theta_min         4.767
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.182
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_coef       0.0058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0260
_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/[\s^2^(Fo^2^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.679
_reflns_Friedel_fraction_max     0.646
_reflns_number_gt                654
_reflns_number_total             710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00394a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242958--7242961.cif.'
_cod_original_cell_volume        806.60(5)
_cod_database_code               7242959
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.902
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              57763
_shelx_hkl_checksum              13393