PNN Ruthenium Pincer Complexes Based on Phosphinated 2,2′-Dipyridinemethane and 2,2′-Oxobispyridine. Metal‒Ligand Cooperation in Cyclometalation and Catalysis
Barrios-Francisco, Rigoberto; Balaraman, Ekambaram; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David; Organometallics 32 (2013) 2973–; doi:10.1021/om400194w

data_4080797
_publ_section_title
;
 PNN Ruthenium Pincer Complexes Based on Phosphinated
 2,2&#x2032;-Dipyridinemethane and 2,2&#x2032;-Oxobispyridine.
 Metal--Ligand Cooperation in Cyclometalation and Catalysis
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2973
_journal_paper_doi               10.1021/om400194w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C25 H36 Cl N2 O P Ru, 0.5(C6 H6)'
_chemical_formula_sum            'C28 H39 Cl N2 O P Ru'
_chemical_formula_weight         587.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.703(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6739(5)
_cell_length_b                   12.5406(6)
_cell_length_c                   18.8822(10)
_cell_measurement_reflns_used    33833
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9515
_cell_measurement_theta_min      2.402
_cell_volume                     2724.8(2)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'APEX 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX - II Kappa CCD'
_diffrn_measurement_method       'omega and phi scan'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33123
_diffrn_reflns_theta_full        33.27
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.7656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                7184
_reflns_number_total             10438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400194w_si_002.cif
_cod_data_source_block           complex_6b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4080797