Synthesis and structural studies of 1,4-di(2-pyridyl)-1,2,3-triazole and its transition metal complexes; a versatile and subtly unsymmetric ligand.
McCarney, Eoin P.; Hawes, Chris S.; Blasco, Salvador; Gunnlaugsson, Thorfinnur; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10209–10221; doi:10.1039/c6dt01416j

data_7039332
_publ_section_title
;
 Synthesis and structural studies of 1,4-di(2-pyridyl)-1,2,3-triazole and
 its transition metal complexes; a versatile and subtly unsymmetric
 ligand.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10209
_journal_page_last               10221
_journal_paper_doi               10.1039/c6dt01416j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H36 Ag2 N20, 2(F6 Sb)'
_chemical_formula_sum            'C48 H36 Ag2 F12 N20 Sb2'
_chemical_formula_weight         1580.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.542(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9055(7)
_cell_length_b                   14.7905(14)
_cell_length_c                   22.650(2)
_cell_measurement_reflns_used    8819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.69
_cell_volume                     2645.8(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0700
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.788
_diffrn_reflns_theta_min         1.645
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0586 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       blade
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+8.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5100
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01416j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7039327--7039332.cif.'
_cod_database_code               7039332
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.656
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.025) H19(0.024) H16(0.027) H21(0.029) H4(0.032) H14(0.033)
 H15(0.033) H23(0.034) H2(0.036) H13(0.031) H12(0.034) H22(0.034) H24(0.033)
 H9(0.034) H1(0.034) H11(0.037) H3(0.038) H10(0.041)
 Fixed X: H7(0.334) H19(1.0709) H16(1.1177) H21(0.8461) H4(0.3309) H14(0.964)
 H15(1.1348) H23(1.0558) H2(0.4249) H13(0.7792) H12(0.2647) H22(0.8995)
 H24(1.1469) H9(0.6072) H1(0.5573) H11(0.4024) H3(0.3141) H10(0.5765)
 Fixed Y: H7(0.8494) H19(0.2733) H16(0.3849) H21(0.2419) H4(0.771) H14(0.622)
 H15(0.4919) H23(-0.0088) H2(0.5341) H13(0.6398) H12(1.0913) H22(0.1048)
 H24(0.0154) H9(0.8633) H1(0.4826) H11(1.1144) H3(0.6813) H10(0.9992)
 Fixed Z: H7(0.4592) H19(0.5536) H16(0.6377) H21(0.3629) H4(0.3602)
 H14(0.7069) H15(0.7138) H23(0.3642) H2(0.2783) H13(0.6251) H12(0.5653)
 H22(0.3137) H24(0.4616) H9(0.6434) H1(0.3654) H11(0.6563) H3(0.2747)
 H10(0.6976)
;
_shelx_res_checksum              51832
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'