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_7063610
_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         'C74 H52 N6 O8 P2 Ru2, 1[CH2CL2], 0.9[H2O]'
_chemical_formula_sum            'C75 H55.8 Cl2 N6 O8.9 P2 Ru2'
_chemical_formula_weight         1518.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_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
_cell_angle_gamma                90
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_cell_length_c                   37.32(4)
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_cell_measurement_theta_min      2.183
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_computing_data_collection       'Bruker APEX-III SMART CCD'
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_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  CCD
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1835
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
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_diffrn_reflns_theta_max         27.310
_diffrn_reflns_theta_min         2.183
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_exptl_crystal_colour            red
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.16
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_platon_squeeze_details
;
The unit cell contains 1 methylene chloride molecule and 0.9 water molecule which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON
;
_refine_diff_density_max         3.142
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;
 Flack x determined using 2247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1796
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_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2243
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                7959
_reflns_number_total             14434
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           SB_PD_AC_21_10_a
_cod_depositor_comments
'Adding full bibliography for 7063607--7063610.cif.'
_cod_original_cell_volume        6605(13)
_cod_database_code               7063610
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              64106
_shelx_hkl_checksum              90440