Synthesis, characterisation and theoretical study of ruthenium 4,4'-bi-1,2,3-triazolyl complexes: fundamental switching of the nature of S(1) and T(1) states from MLCT to MC.
Welby, Christine E.; Grkinic, Stev; Zahid, Adam; Uppal, Baljinder S.; Gibson, Elizabeth A.; Rice, Craig R.; Elliott, Paul I. P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7637–7646; doi:10.1039/c2dt30510k

data_7019491
_publ_section_title
;
 Synthesis, characterisation and theoretical study of ruthenium
 4,4'-bi-1,2,3-triazolyl complexes: fundamental switching of the nature of
 S(1) and T(1) states from MLCT to MC.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7637
_journal_page_last               7646
_journal_paper_doi               10.1039/c2dt30510k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C42 H38 F12 N12 P2 Ru'
_chemical_formula_weight         1101.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4573(7)
_cell_length_b                   15.6748(6)
_cell_length_c                   16.6134(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      33.0185
_cell_measurement_theta_min      2.9391
_cell_volume                     4546.1(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35849
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0814P)^2^+5.8529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                5876
_reflns_number_total             7884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30510k.txt
_cod_data_source_block           I
_cod_database_code               7019491