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_7247263
_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         'C32 H29 Cl2 N4 O4 Ru'
_chemical_formula_sum            'C32 H32 Cl2 N4 O4 Ru'
_chemical_formula_weight         708.605
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.633(2)
_cell_angle_beta                 92.763(2)
_cell_angle_gamma                94.144(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4958(4)
_cell_length_b                   13.5516(5)
_cell_length_c                   13.8771(5)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.55
_cell_volume                     1860.14(12)
_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      273.15
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29175
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9857
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             722.501
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.2998
_refine_diff_density_min         -1.1771
_refine_diff_density_rms         0.1617
_refine_ls_d_res_high            0.7680
_refine_ls_d_res_low             13.1123
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0270
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4593
_reflns_number_total             8468
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra04750d2.cif
_cod_data_source_block           SB_AM_15FP-1
_cod_original_formula_sum        'C32 H32 Cl2 N4 O4 Ru1'
_cod_database_code               7247263
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C34(0.33333) C33(0.33333) C15(0.33333)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C30(H30),
 C29(H29), C27(H27), C26(H26), C1(H1), C2(H2), C10(H10), C11(H11), C13(H13),
 C14(H14), C4(H4), C8(H8), C7(H7), C5(H5)
3.b Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C16(H16a,H16b,H16c), C32(H32a,H32b,H32c)
;
_olex2_submission_special_instructions 'No special instructions were received'