Ruthenium(II) CNN Pincer Complexes as Efficient Catalysts in Oxidative Annulation of Aromatic Acids with Alkynes to Isocoumarins
Gayathri, Sekar; Kalaipriya, Ramajayam; Viswanathamurthi, Periasamy; Raju, Saravanan; Hrobarik, Peter; New Journal of Chemistry  (2023) –; doi:10.1039/D3NJ03745B

data_7062796
_publ_section_title
;
 Ruthenium(II) CNN Pincer Complexes as Efficient Catalysts in Oxidative
 Annulation of Aromatic Acids with Alkynes to Isocoumarins
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D3NJ03745B
_journal_year                    2023
_chemical_formula_moiety         'C58 H45 N3 O2 P2 Ru S'
_chemical_formula_sum            'C58 H45 N3 O2 P2 Ru S'
_chemical_formula_weight         1011.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-09-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                76.7720(10)
_cell_angle_beta                 79.3450(10)
_cell_angle_gamma                87.3520(10)
_cell_formula_units_Z            4
_cell_length_a                   13.4503(4)
_cell_length_b                   18.6694(6)
_cell_length_c                   19.4636(6)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      35.76
_cell_measurement_theta_min      2.62
_cell_volume                     4675.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      396(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84642
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         22958
_refine_ls_number_restraints     623
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.4967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16706
_reflns_number_total             22958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03745b2.cif
_cod_data_source_block           Complex_1
_cod_database_code               7062796
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              71268