(Ar-tpy)Ru<sup>II</sup>(ACN)<sub>3</sub>: A Water-Soluble Catalyst for Aldehyde Amidation, Olefin Oxo-Scissoring, and Alkyne Oxygenation.
Joarder, Dripta De; Gayen, Subrata; Sarkar, Rajarshi; Bhattacharya, Rajarshi; Roy, Sima; Maiti, Dilip K.; The Journal of organic chemistry 84 (2019) 8468–8480; doi:10.1021/acs.joc.9b00487

data_4034150
_publ_section_title
;
 (Ar-tpy)Ru<sup>II</sup>(ACN)<sub>3</sub>: A Water-Soluble Catalyst for
 Aldehyde Amidation, Olefin Oxo-Scissoring, and Alkyne Oxygenation.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8468
_journal_page_last               8480
_journal_paper_doi               10.1021/acs.joc.9b00487
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C28 H26 N6 O Ru, 2(B F4)'
_chemical_formula_sum            'C28 H26 B2 F8 N6 O Ru'
_chemical_formula_weight         737.24
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.516(2)
_cell_angle_beta                 96.2500(10)
_cell_angle_gamma                115.0380(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6391(3)
_cell_length_b                   12.2077(4)
_cell_length_c                   14.2342(4)
_cell_measurement_reflns_used    877
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.663
_cell_measurement_theta_min      1.886
_cell_volume                     1625.89(9)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.663
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.796
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0994P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7455
_reflns_number_total             8863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00487_si_001.cif
_cod_data_source_block           catalystA
_cod_database_code               4034150
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56035
_shelx_hkl_checksum              28247