Comparison of Inverse and Regular 2-Pyridyl-1,2,3-triazole "Click" Complexes: Structures, Stability, Electrochemical, and Photophysical Properties.
Lo, Warrick K. C.; Huff, Gregory S.; Cubanski, John R.; Kennedy, Aaron D. W.; McAdam, C. John; McMorran, David A.; Gordon, Keith C.; Crowley, James D.; Inorganic chemistry 54 (2015) 1572–1587; doi:10.1021/ic502557w

data_4342195
_publ_section_title
;
 Comparison of Inverse and Regular 2-Pyridyl-1,2,3-triazole
 &quot;Click&quot; Complexes: Structures, Stability, Electrochemical, and
 Photophysical Properties.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1572
_journal_page_last               1587
_journal_paper_doi               10.1021/ic502557w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C16 H10 Cl N4 O3 Re'
_chemical_formula_weight         527.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.522(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8452(2)
_cell_length_b                   14.1115(2)
_cell_length_c                   11.3304(2)
_cell_measurement_reflns_used    14393
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.8230
_cell_measurement_theta_min      4.0760
_cell_volume                     1043.69(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21302
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.50
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    12.741
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 Highly disordered solvent dimethylformamide and water
 molecules. The number of electrons is consistent with
 one dimethylformamide and two water molecules in each
 void (two voids in total).
;
_refine_diff_density_max         4.182
_refine_diff_density_min         -5.103
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+77.7631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                4290
_reflns_number_total             4365
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502557w_si_003.cif
_cod_data_source_block           wklp673d
_cod_depositor_comments
'Adding full bibliography for 4342191--4342205.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4342195
_platon_squeeze_void_probe_radius 1.20