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_4342822
_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            'C40.5 H38 F12 N12 O0.25 P2 Ru'
_chemical_formula_weight         1087.84
_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                88.429(6)
_cell_angle_beta                 85.538(7)
_cell_angle_gamma                79.015(6)
_cell_formula_units_Z            4
_cell_length_a                   13.842(4)
_cell_length_b                   13.903(4)
_cell_length_c                   23.006(7)
_cell_measurement_reflns_used    15799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     4333(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47658
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.004
_refine_diff_density_rms         '0.122 END ==='
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         15799
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+14.2185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                11075
_reflns_number_total             15799
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502807d_si_003.cif
_cod_data_source_block           sar225m
_cod_depositor_comments
;
Adding full bibliography for 4342820--4342823.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C162 H152 F48 N48 O P8 Ru4'
_cod_original_formula_weight         4351.36
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342822