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_4342199
_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            'C36 H31 F12 N9 P2 Ru'
_chemical_formula_weight         980.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.429(2)
_cell_angle_beta                 84.920(2)
_cell_angle_gamma                78.270(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8863(2)
_cell_length_b                   12.5165(2)
_cell_length_c                   17.2022(2)
_cell_measurement_reflns_used    38743
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.6580
_cell_measurement_theta_min      3.6580
_cell_volume                     2039.29(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49760
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.88
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.620
_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            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 Highly disordered solvent acetonitrile molecules. The
 number of electrons is consistent with two acetonitrile
 molecules.
;
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+2.9127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                8380
_reflns_number_total             8539
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502557w_si_003.cif
_cod_data_source_block           wklp673e
_cod_depositor_comments
'Adding full bibliography for 4342191--4342205.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342199
_platon_squeeze_void_probe_radius 1.20