Ruthenium complexes of 1,4-diazabutadiene ligands with a cis-RuCl2 moiety for catalytic acceptorless dehydrogenation of alcohols: DFT evidence of chemically non-innocent ligand participation
Mukherjee, Aparajita; Datta, Sayanti; Richmond, Michael G.; Bhattacharya, Samaresh; RSC Advances 13 (2023) 25660–25672; doi:10.1039/D3RA04750D

data_7247264
_publ_section_title
;
 Ruthenium complexes of 1,4-diazabutadiene ligands with a cis-RuCl2 moiety
 for catalytic acceptorless dehydrogenation of alcohols: DFT evidence of
 chemically non-innocent ligand participation
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              25660
_journal_page_last               25672
_journal_paper_doi               10.1039/D3RA04750D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         '2(C28 H24 Cl2 N4 Ru),O'
_chemical_formula_sum            'C56 H48 Cl4 N8 O Ru2'
_chemical_formula_weight         1192.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-07-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-15 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.003(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8151(7)
_cell_length_b                   12.8431(10)
_cell_length_c                   19.5758(14)
_cell_measurement_reflns_used    345
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.863
_cell_measurement_theta_min      1.897
_cell_volume                     2467.3(3)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9782
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32704
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9782
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.880
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       rectangular-parallelepiped
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.5360
_refine_diff_density_min         -6.2325
_refine_diff_density_rms         0.3456
_refine_ls_d_res_high            0.7604
_refine_ls_d_res_low             10.7378
_refine_ls_goodness_of_fit_ref   1.0695
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0695
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1179
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1983P)^2^+19.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3255
_refine_ls_wR_factor_ref         0.3769
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3250
_reflns_number_total             5741
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra04750d2.cif
_cod_data_source_block           SB-AM-11
_cod_database_code               7247264
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C21(H21), C6(H6), C27(H27), C11(H11), C25(H25), C7(H7),
 C19(H19), C5(H5), C24(H24), C26(H26), C15(H15), C18(H18), C16(H16), C22(H22),
 C13(H13), C12(H12), C2(H2), C1(H1), C4(H4), C8(H8), C14(H14), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'