Ancillary ligand-induced variation in electronic spectral and catalytic properties of heteroleptic ONO-pincer complexes of ruthenium
Dhibar, Papu; Chandra, Anushri; Paul, Piyali; Bhattacharya, Samaresh; New Journal of Chemistry 49 (2025) 2674–2684; doi:10.1039/D4NJ04996A

data_7063607
_publ_section_title
;
 Ancillary ligand-induced variation in electronic spectral and catalytic
 properties of heteroleptic ONO-pincer complexes of ruthenium
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2674
_journal_page_last               2684
_journal_paper_doi               10.1039/D4NJ04996A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C45 H36 N2 O4 P2 Ru'
_chemical_formula_sum            'C45 H36 N2 O4 P2 Ru'
_chemical_formula_weight         831.811
_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             2024-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-26 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9919(6)
_cell_length_b                   11.6497(4)
_cell_length_c                   18.6138(6)
_cell_measurement_reflns_used    272
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.07
_cell_volume                     3862.8(2)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60729
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1700.770
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.3554
_refine_diff_density_min         -0.5166
_refine_diff_density_rms         0.0643
_refine_ls_d_res_high            0.7741
_refine_ls_d_res_low             9.8473
_refine_ls_goodness_of_fit_ref   1.0986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    111
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.0671
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.7904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7390
_reflns_number_total             8673
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj04996a2.cif
_cod_data_source_block           SB-PD-9-CCDC2394874
_cod_depositor_comments
'Adding full bibliography for 7063607--7063610.cif.'
_cod_database_code               7063607
_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. Restrained distances
 P1-C10 \\sim P1-C10A \\sim P1-C22 \\sim P1-C22A \\sim P2-C34A \\sim P2-C34
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C10A \\sim C11A
\\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C34 \\sim C35 \\sim C36 \\sim C38 \\sim C39 \\sim C37 \\sim C34A \\sim C35A
\\sim C36A \\sim C37A \\sim C38A \\sim C39A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C22A \\sim C23A
\\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C34A) = Uanis(C34)
Uanis(C22) = Uanis(C22A)
4. Others
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=1-FVAR(2)
 Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=FVAR(2)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(3)
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A)
5.b Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C15), C22(C23,C24,C25,C26,C27), C34(C35,C36,C37,C38,C39),
 C10A(C11A,C12A,C13A,C14A,C15A), C34A(C35A,C36A,C37A,C38A,C39A), C22A(C23A,C24A,
 C25A,C26A,C27A)
5.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'