<i>C</i> <sub>2</sub>-Symmetric Ru(II) bimetallic complex catalysed selective degradation and value addition of azo dyes.
Deshmukh, Gopal; Rana, Thakur Rochak Kumar; Yadav, Neha; Rajaraman, Gopalan; Murugavel, Ramaswamy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15235–15258; doi:10.1039/d5dt01813g

data_7719925
_publ_section_title
;
 <i>C</i> <sub>2</sub>-Symmetric Ru(II) bimetallic complex catalysed
 selective degradation and value addition of azo dyes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15235
_journal_page_last               15258
_journal_paper_doi               10.1039/d5dt01813g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H48 N2 O2'
_chemical_formula_sum            'C46 H48 N2 O2'
_chemical_formula_weight         660.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3789(6)
_cell_length_b                   14.2353(5)
_cell_length_c                   23.7773(7)
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      21.7360
_cell_measurement_theta_min      1.8470
_cell_volume                     7574.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -119.86  16.64   0.50    5.00    --  -18.39 -59.25  71.08  273
  2  \w   -119.86  16.64   0.50    5.00    --  -18.39 -59.25 122.08  273
  3  \w   -119.86  16.64   0.50    5.00    --  -18.39 -59.25  20.08  273
  4  \f     49.99 193.99   0.50    5.00  16.75 -18.39 -31.50    --   288
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300219000
_diffrn_orient_matrix_UB_12      0.0002869000
_diffrn_orient_matrix_UB_13      -0.0095096000
_diffrn_orient_matrix_UB_21      0.0093459000
_diffrn_orient_matrix_UB_22      -0.0180570000
_diffrn_orient_matrix_UB_23      -0.0263761000
_diffrn_orient_matrix_UB_31      -0.0038700000
_diffrn_orient_matrix_UB_32      -0.0464480000
_diffrn_orient_matrix_UB_33      0.0102122000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.713
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0692P)^2^+2.8277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4921
_reflns_number_total             6662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01813g4.cif
_cod_data_source_block           rm_gd_160_r_autored
_cod_database_code               7719925
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.980
_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) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35B) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: C35B(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C35A(0.5) H35D(0.5)
 H35E(0.5) H35F(0.5)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33)
4.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C16(H16), C11(H11), C29(H29), C14(H14), C25(H25), C9(H9), C46(H46),
 C41(H41), C8(H8), C7(H7), C40(H40), C6(H6), C43(H43), C4(H4), C44(H44),
 C45(H45), C3(H3)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C),
 C35B(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_shelx_res_checksum              70043
_shelx_hkl_checksum              71177
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.911
_oxdiff_exptl_absorpt_empirical_full_min 0.350