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_7062797
_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         'C60 H47 As2 N3 O2 Ru, C6 H6'
_chemical_formula_sum            'C66 H53 As2 N3 O2 Ru'
_chemical_formula_weight         1171.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 91.021(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5967(13)
_cell_length_b                   23.825(3)
_cell_length_c                   24.227(4)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.40
_cell_volume                     5538.4(14)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24755
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.425
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+12.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7423
_reflns_number_total             11534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03745b2.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        5538.5(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062797
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              21902