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_7039330
_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         'C12 H9 Cl2 N5 Pt, C2 H3 N'
_chemical_formula_sum            'C14 H12 Cl2 N6 Pt'
_chemical_formula_weight         530.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-31
_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                 105.421(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5058(4)
_cell_length_b                   24.9233(12)
_cell_length_c                   7.7725(4)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.62
_cell_volume                     1588.39(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.634
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.177
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0923 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.6806.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_description       rod
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.951
_refine_diff_density_min         -3.974
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0395
_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^)+21.2262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2722
_reflns_number_total             3127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01416j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7039327--7039332.cif.'
_cod_database_code               7039330
_shelx_estimated_absorpt_t_max   0.838
_shelx_estimated_absorpt_t_min   0.340
_olex2_refinement_description
;
1. Shared sites
{C6, N6A}
{N4, C4A}
{H7A, H7B}
2. Others
 Fixed Sof: N6A(0.3333) N4(0.6666) C6(0.6666) H7B(0.6666) H7A(0.3333)
 C4A(0.3333)
 Fixed Uiso: H1(0.019) H2(0.026) H3(0.023) H4(0.025) H7B(0.02) H7A(0.02)
 H9(0.023) H10(0.027) H11(0.028) H12(0.028) H14A(0.042) H14B(0.042) H14C(0.042)
 Fixed X: H1(0.122) H2(-0.1086) H3(-0.1624) H4(0.0414) H7B(0.2985) H7A(0.2985)
 H9(0.7818) H10(0.9488) H11(0.8564) H12(0.6044) H14A(-0.2351) H14B(-0.3309)
 H14C(-0.2652)
 Fixed Y: H1(0.8605) H2(0.8267) H3(0.734) H4(0.6758) H7B(0.6217) H7A(0.6217)
 H9(0.6547) H10(0.5793) H11(0.4936) H12(0.4851) H14A(0.498) H14B(0.5489)
 H14C(0.5035)
 Fixed Z: H1(0.2654) H2(0.0595) H3(0.0472) H4(0.2204) H7B(0.4511) H7A(0.4511)
 H9(0.8751) H10(0.9902) H11(0.8813) H12(0.6688) H14A(0.2016) H14B(0.2481)
 H14C(0.3955)
;
_shelx_res_checksum              81533
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'