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_4080796
_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         'C23 H34 Cl N2 O P Ru'
_chemical_formula_sum            'C23 H34 Cl N2 O P Ru'
_chemical_formula_weight         522.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.5400(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.78300(10)
_cell_length_b                   16.6240(2)
_cell_length_c                   15.9790(2)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.00
_cell_volume                     2312.90(5)
_computing_cell_refinement       HKL
_computing_data_collection       HKL
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altmore et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi 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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50619
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON (Spek, A.L. 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+1.5138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                7888
_reflns_number_total             8829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400194w_si_002.cif
_cod_data_source_block           complex_6a
_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     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4080796