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_7063608
_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         'C49 H40 N2 O4 P2 Ru, H2 O, 1[H2O]'
_chemical_formula_sum            'C49 H44 N2 O6 P2 Ru'
_chemical_formula_weight         919.87
_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                 90.06
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.009(3)
_cell_length_b                   33.411(11)
_cell_length_c                   11.823(4)
_cell_measurement_reflns_used    286
_cell_measurement_temperature    252(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.216
_cell_volume                     4349(2)
_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      252.17
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+4.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5544
_reflns_number_total             7640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04996a2.cif
_cod_data_source_block           sb_pd_ac_pic_a
_cod_depositor_comments
'Adding full bibliography for 7063607--7063610.cif.'
_cod_database_code               7063608
_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 C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O100(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C45(H45), C49(H49), C33(H33), C12(H12), C35(H35),
 C25(H25), C8(H8), C39(H39), C48(H48), C29(H29), C19(H19), C4(H4), C28(H28),
 C30(H30), C36(H36), C34(H34), C46(H46), C43(H43), C31(H31), C3(H3), C2(H2),
 C21(H21), C40(H40), C47(H47), C41(H41), C15(H15), C11(H11), C42(H42), C24(H24),
  C23(H23), C9(H9), C22(H22), C18(H18), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 440\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[H2O] per Formula Unit 
which account for 40 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              73523
_shelx_hkl_checksum              91381
_shelx_fab_checksum              89165
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'