Balancing connectivity with function in silver(i) networks of pyridyltriazole (tzpa) ligands results in the formation of a metallogel.
Hegarty, Isabel N.; Dalton, Hannah L.; Lynes, Amy D.; Haffner, Benjamin; Möbius, Matthias E; Hawes, Chris S.; Gunnlaugsson, Thorfinnur; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7364–7372; doi:10.1039/d0dt01421d

data_7704483
_publ_section_title
;
 Balancing connectivity with function in silver(i) networks of
 pyridyltriazole (tzpa) ligands results in the formation of a metallogel.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7364
_journal_page_last               7372
_journal_paper_doi               10.1039/d0dt01421d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H18 N6 O'
_chemical_formula_sum            'C21 H18 N6 O'
_chemical_formula_weight         370.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.781(2)
_cell_length_b                   19.903(2)
_cell_length_c                   6.1151(6)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.096
_cell_measurement_theta_min      5.36
_cell_volume                     1799.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10412
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.309
_diffrn_reflns_theta_min         5.359
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1292 before and 0.0900 after correction. The Ratio of minimum to maximum transmission is 0.6646. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       Block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0823
_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^)+(0.1050P)^2^+1.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2264
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2502
_reflns_number_total             3248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01421d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704481--7704483.cif.'
_cod_original_cell_volume        1798.9(4)
_cod_database_code               7704483
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.858
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9(12)
 0.1(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Restrained distances
 C25-C19 = C20-C19 = C24-C19 = C28-C19 = C24-C23 = C28-C27 = C23-C22 = C27-C22
 = C26-C22 = C22-C21 = C21-C20 = C26-C25
 1.395 with sigma of 0.01
 C9-C16 \\sim C9-C13
 with sigma of 0.02
 C9-C10 \\sim C9-C14
 with sigma of 0.02
 C15-C11 \\sim C12-C11
 with sigma of 0.02
 C16-C15 \\sim C13-C12
 with sigma of 0.02
 N6-C14 \\sim N5-C10
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C27) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C28) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N5) = Uanis(N6)
5. Rigid body (RIGU) restrains
 C15, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C12, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: N5(0.5) N6(0.5) C10(0.5) H10(0.5) H11A(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) H22(0.5) H22A(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) C28(0.5) H28(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B)
7.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C2(H2), C3(H3), C4(H4), C7(H7A), C10(H10), C11(H11A), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22),
  C22(H22A), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_shelx_res_checksum              66522
_olex2_submission_special_instructions 'No special instructions were received'