Rational Synthesis of Heteroleptic Tris(chelate) Ruthenium Complexes [RuII(2-Ph-2′-Py)(L∧L)(L′∧L′)]PF6by Selective Substitution of the Ligand Trans to the Ruthenated Phenyl Ring
Boff, Bastien; Ali, Moussa; Alexandrova, Larissa; Espinosa-Jalapa, Noel Ángel; Saavedra-Díaz, Rafael Omar; Le Lagadec, Ronan; Pfeffer, Michel; Organometallics 32 (2013) 5092–; doi:10.1021/om400611t

data_4081339
_publ_section_title
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 Rational Synthesis of Heteroleptic Tris(chelate) Ruthenium Complexes
 [RuII(2-Ph-2&#x2032;-Py)(L&#x2227;L)(L&#x2032;&#x2227;L&#x2032;)]PF6by
 Selective Substitution of the Ligand Trans to the Ruthenated Phenyl Ring
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_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5092
_journal_paper_doi               10.1021/om400611t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C27 H22 N5 Ru, F6 P'
_chemical_formula_sum            'C27 H22 F6 N5 P Ru'
_chemical_formula_weight         662.54
_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                90.326(2)
_cell_angle_beta                 103.054(2)
_cell_angle_gamma                103.578(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8218(8)
_cell_length_b                   11.8264(10)
_cell_length_c                   13.2444(12)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.30
_cell_volume                     1305.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17847
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0292P)^2^+1.6552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                5456
_reflns_number_total             6843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400611t_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4081339