<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_7719924
_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         'C38 H40 Br4 N2 O2'
_chemical_formula_sum            'C38 H40 Br4 N2 O2'
_chemical_formula_weight         876.36
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-19
_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                 105.837(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0696(3)
_cell_length_b                   12.6327(3)
_cell_length_c                   23.2937(6)
_cell_measurement_reflns_used    21316
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.6390
_cell_measurement_theta_min      1.8350
_cell_volume                     3699.91(16)
_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_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f    131.79 260.29   0.50    3.00  16.12 -12.98 -59.25    --   257
  2  \w   -108.63  15.87   0.50    3.00    --  -12.98 -59.25 173.08  249
  3  \f     69.44 221.94   0.50    3.00  77.88 -12.98  31.50    --   305
;
_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      0.0318270000
_diffrn_orient_matrix_UB_12      0.0313141000
_diffrn_orient_matrix_UB_13      0.0233896000
_diffrn_orient_matrix_UB_21      -0.0460493000
_diffrn_orient_matrix_UB_22      0.0273212000
_diffrn_orient_matrix_UB_23      0.0024170000
_diffrn_orient_matrix_UB_31      -0.0069177000
_diffrn_orient_matrix_UB_32      -0.0377476000
_diffrn_orient_matrix_UB_33      0.0211850000
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36242
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.062
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15841
_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    1.573
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+12.8199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5470
_reflns_number_total             6505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01813g4.cif
_cod_data_source_block           rm_gd_76b_1_autored
_cod_database_code               7719924
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.817
_shelx_estimated_absorpt_t_min   0.531
_reflns_odcompleteness_completeness 82.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.57
_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.a Ternary CH refined with riding coordinates:
 C29(H29), C26(H26), C15(H15), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C10(H10), C21(H21), C25(H25), C28(H28), C7(H7), C32(H32), C5(H5),
 C3(H3), C36(H36)
2.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C12(H12a,H12b,H12c), C30(H30a,H30b,H30c), C31(H31a,H31b,
 H31c), C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C16(H16a,H16b,H16c), C14(H14a,
 H14b,H14c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              63375
_shelx_hkl_checksum              52670
_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 2.779
_oxdiff_exptl_absorpt_empirical_full_min 0.405