Tuning ligand effects and probing the inner-workings of bond activation steps: generation of ruthenium complexes with tailor-made properties.
Weisser, Fritz; Plebst, Sebastian; Hohloch, Stephan; van der Meer, Margarethe; Manck, Sinja; Führer, Felix; Radtke, Vanessa; Leichnitz, Daniel; Sarkar, Biprajit; Inorganic chemistry 54 (2015) 4621–4635; doi:10.1021/ic502807d

data_4342823
_publ_section_title
;
 Tuning ligand effects and probing the inner-workings of bond activation
 steps: generation of ruthenium complexes with tailor-made properties.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4621
_journal_page_last               4635
_journal_paper_doi               10.1021/ic502807d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C37 H38 F12 N10 O P2 Ru'
_chemical_formula_weight         1029.78
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.782(4)
_cell_length_b                   17.532(5)
_cell_length_c                   33.900(9)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      1.20
_cell_volume                     8191(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24101
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0645P)^2^+31.0263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                4835
_reflns_number_total             8311
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502807d_si_003.cif
_cod_data_source_block           sar420m
_cod_depositor_comments
'Adding full bibliography for 4342820--4342823.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4342823