Solvent-Dependent Switch of Ligand Donor Ability and Catalytic Activity of Ruthenium(II) Complexes Containing Pyridinylidene Amide (PYA) N-Heterocyclic Carbene Hybrid Ligands.
Leigh, Vivienne; Carleton, Daniel J.; Olguin, Juan; Mueller-Bunz, Helge; Wright, L. James; Albrecht, Martin; Inorganic chemistry 53 (2014) 8054–; doi:10.1021/ic501026k

data_4340482
_publ_section_title
;
 Solvent-Dependent Switch of Ligand Donor Ability and Catalytic Activity
 of Ruthenium(II) Complexes Containing Pyridinylidene Amide (PYA)
 N-Heterocyclic Carbene Hybrid Ligands.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8054
_journal_paper_doi               10.1021/ic501026k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H32 Cl N4 O Ru, C24 H20 B, 2 (C H Cl3)'
_chemical_formula_sum            'C50 H54 B Cl7 N4 O Ru'
_chemical_formula_weight         1087.00
_chemical_name_systematic
; 
 ? 
;
_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                89.481(2)
_cell_angle_beta                 71.817(2)
_cell_angle_gamma                83.976(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7717(3)
_cell_length_b                   14.9915(3)
_cell_length_c                   15.5208(3)
_cell_measurement_reflns_used    30727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1860
_cell_measurement_theta_min      3.9530
_cell_volume                     2587.08(10)
_computing_cell_refinement
; 
'Wed Feb 13 16:20:13 2013' 
;
_computing_data_collection
; 
'Wed Feb 13 16:20:13 2013' 
;
_computing_data_reduction
; 
'Wed Feb 13 16:20:13 2013' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61431
_diffrn_reflns_theta_full        76.50
_diffrn_reflns_theta_max         76.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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) 
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.1331
_exptl_crystal_size_mid          0.0914
_exptl_crystal_size_min          0.0702
_platon_squeeze_details
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 30.03.2011 
;
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.063
_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     548
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+2.4018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                10114
_reflns_number_total             10745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic501026k_si_002.cif
_cod_data_source_block           alb199sqz
_cod_depositor_comments          'Adding full bibliography for 4340482.cif.'
_cod_database_code               4340482