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_4347915
_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            'C26 H29 Cl F6 N5 P Ru'
_chemical_formula_weight         693.03
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                113.0580(13)
_cell_angle_beta                 96.0134(17)
_cell_angle_gamma                100.7043(15)
_cell_formula_units_Z            2
_cell_length_a                   10.4741(6)
_cell_length_b                   11.0072(6)
_cell_length_c                   13.5855(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1388.51(14)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.031
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    0.785
_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            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9667
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.8223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7165
_reflns_number_total             9667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00782_si_003.cif
_cod_data_source_block           mo_PaulS_RuCy_3_0m
_cod_database_code               4347915
_shelxl_version_number           2014/6
_shelx_res_checksum              92546
_shelx_hkl_checksum              36102