Photochemistry of [Ru(pytz)(btz)2](2+) and Characterization of a κ(1)-btz Ligand-Loss Intermediate.
Scattergood, Paul A.; Khushnood, Usman; Tariq, Amina; Cooke, David J.; Rice, Craig R.; Elliott, Paul I. P.; Inorganic chemistry 55 (2016) 7787–7796; doi:10.1021/acs.inorgchem.6b00782

data_4347916
_publ_section_title
;
 Photochemistry of [Ru(pytz)(btz)2](2+) and Characterization of a
 \k(1)-btz Ligand-Loss Intermediate.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7787
_journal_page_last               7796
_journal_paper_doi               10.1021/acs.inorgchem.6b00782
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C100 H88 F24 N32 P4 Ru2'
_chemical_formula_weight         2520.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                94.420(2)
_cell_angle_beta                 90.870(2)
_cell_angle_gamma                100.753(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3371(5)
_cell_length_b                   21.0567(8)
_cell_length_c                   21.0921(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5364.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79056
_diffrn_reflns_theta_full        72.38
_diffrn_reflns_theta_max         72.38
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1506
_refine_ls_number_reflns         20889
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+31.2946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                15976
_reflns_number_total             20889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00782_si_002.cif
_cod_data_source_block           cu_pauls_ir_0m_a
_cod_database_code               4347916