Excited States of Triphenylamine-Substituted 2-Pyridyl-1,2,3-triazole Complexes.
Huff, Gregory S.; Lo, Warrick K. C.; Horvath, Raphael; Turner, Jack O.; Sun, Xue-Zhong; Weal, Geoffrey R.; Davidson, Hannah J.; Kennedy, Aaron D. W.; McAdam, C. John; Crowley, James D.; George, Michael W.; Gordon, Keith C.; Inorganic chemistry 55 (2016) 12238–12253; doi:10.1021/acs.inorgchem.6b01959

data_4349137
_publ_section_title
;
 Excited States of Triphenylamine-Substituted 2-Pyridyl-1,2,3-triazole
 Complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12238
_journal_page_last               12253
_journal_paper_doi               10.1021/acs.inorgchem.6b01959
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C52 H41 F12 N9 P2 Ru'
_chemical_formula_weight         1182.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                89.997(3)
_cell_angle_beta                 89.931(3)
_cell_angle_gamma                87.238(3)
_cell_formula_units_Z            4
_cell_length_a                   12.5021(4)
_cell_length_b                   13.9357(5)
_cell_length_c                   28.7104(12)
_cell_measurement_reflns_used    7353
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.9410
_cell_measurement_theta_min      4.3890
_cell_volume                     4996.3(3)
_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(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45610
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.58
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.857
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
 The number of voids and electrons are consistent with
 one solvent water molecule in each solvent void (total
 six voids). 
;
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         19879
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1088
_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^)+(0.0971P)^2^+43.1828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                12686
_reflns_number_total             19879
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01959_si_002.cif
_cod_data_source_block           adk003_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349137
_platon_squeeze_void_probe_radius 1.20