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_7063609
_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         'C35 H26 N3 O4 P Ru, 2(H2 O)'
_chemical_formula_sum            'C35 H30 N3 O6 P Ru'
_chemical_formula_weight         720.66
_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   mixed
_audit_creation_date             2025-01-02
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.11.28 svn.r8fff1792 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4(3)
_cell_length_b                   15.1(4)
_cell_length_c                   19.2(5)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.225
_cell_measurement_theta_min      1.725
_cell_volume                     3241(15)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+18.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4467
_reflns_number_total             6048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04996a2.cif
_cod_data_source_block           sb_pd_11_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063607--7063610.cif.'
_cod_original_cell_volume        3262(150)
_cod_database_code               7063609
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10C-O100_$1
 1 with sigma of 0.1
3. Rigid body (RIGU) restrains
 C18, C23, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O101(H10C,H10D)
4.b Free rotating group:
 O100(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C3(H3), C4(H4), C5(H5), C17(H17), C16(H16), C15(H15), C14(H14),
 C8(H8), C9(H9), C10(H10), C11(H11), C23(H23), C22(H22), C21(H21), C20(H20),
 C19(H19), C35(H35), C34(H34), C33(H33), C32(H32), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
;
_shelx_res_checksum              55740
_shelx_hkl_checksum              64814
_olex2_submission_special_instructions 'No special instructions were received'