Unravelling the kinetics of electro- and photochemical S → O linkage isomerization in Ru(II)-NHC-DMSO complexes utilised for photoinduced substitution reactions.
Shahid, Nida; Singh, Amrendra K.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12662–12675; doi:10.1039/d4dt01200c

data_7716545
_publ_section_title
;
 Unravelling the kinetics of electro- and photochemical S &#x2192; O
 linkage isomerization in Ru(II)-NHC-DMSO complexes utilised for
 photoinduced substitution reactions.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12662
_journal_page_last               12675
_journal_paper_doi               10.1039/d4dt01200c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H21 Cl2 N3 O2 Ru S2'
_chemical_formula_sum            'C13 H21 Cl2 N3 O2 Ru S2'
_chemical_formula_weight         487.433
_chemical_name_systematic        a
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.137(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1097(2)
_cell_length_b                   14.8835(3)
_cell_length_c                   13.8216(3)
_cell_measurement_reflns_used    7776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4380
_cell_measurement_theta_min      2.0060
_cell_volume                     1869.11(7)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9330
_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    -19.00   9.00   0.50   16.02    --  -11.35 -57.00   0.00   56
  2  \w    -14.00  18.00   0.50   16.02    --  -11.35 -99.00  60.00   64
  3  \w     12.00  57.00   0.50   16.02    --   10.96-125.00  90.00   90
  4  \w     13.00  63.00   0.50   16.02    --   10.96-127.00 137.00  100
  5  \w     21.00  72.00   0.50   16.02    --   10.96-142.00 -32.00  102
  6  \w    -14.00  22.00   0.50   16.02    --  -11.35 -99.00 -30.00   72
  7  \w    -25.00  21.00   0.50   16.02    --   10.96 -37.00 -90.00   92
  8  \w    -21.00   5.00   0.50   16.02    --  -11.35 -99.00-120.00   52
  9  \w    -23.00   2.00   0.50   16.02    --  -11.35 -99.00-150.00   50
 10  \w     -5.00  21.00   0.50   16.02    --  -11.35 -99.00-180.00   52
 11  \w    -52.00 -26.00   0.50   16.02    --   10.96 -37.00 -90.00   52
 12  \w    -61.00   5.00   0.50   16.02    --   10.96 -19.00-150.00  132
 13  \w     -3.00  60.00   0.50   16.02    --   10.96  37.00-120.00  126
 14  \w     31.00  72.00   0.50   16.02    --   10.96  57.00 -90.00   82
 15  \w     -9.00  16.00   0.50   16.02    --   10.96  57.00 -90.00   50
 16  \w    -61.00 -17.00   0.50   16.02    --   10.96 -19.00   0.00   88
 17  \w    -41.00  -3.00   0.50   16.02    --   10.96 -37.00  90.00   76
 18  \w    -30.00  -5.00   0.50   16.02    --  -11.35 -37.00 150.00   50
 19  \w    -58.00   5.00   0.50   16.02    --   10.96 -19.00  90.00  126
 20  \w    -67.00 -37.00   0.50   16.02    --  -11.35 -37.00 150.00   60
 21  \w    -79.00 -24.00   0.50   16.02    --  -11.35 -57.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0076950000
_diffrn_orient_matrix_UB_12      -0.0473957000
_diffrn_orient_matrix_UB_13      -0.0002283000
_diffrn_orient_matrix_UB_21      0.0703882000
_diffrn_orient_matrix_UB_22      0.0040716000
_diffrn_orient_matrix_UB_23      0.0251563000
_diffrn_orient_matrix_UB_31      -0.0329776000
_diffrn_orient_matrix_UB_32      -0.0024947000
_diffrn_orient_matrix_UB_33      0.0448736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25473
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9330
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41625
_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    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             981.618
_exptl_crystal_preparation       diffusion
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.0717
_refine_diff_density_min         -0.7875
_refine_diff_density_rms         0.2001
_refine_ls_d_res_high            0.7709
_refine_ls_d_res_low             10.1138
_refine_ls_goodness_of_fit_ref   1.2555
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2555
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -8
_reflns_number_gt                2740
_reflns_number_total             3997
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01200c2.cif
_cod_data_source_block           red4
_cod_depositor_comments          'Adding full bibliography for 7716545.cif.'
_cod_database_code               7716545
_chemical_oxdiff_formula         C21H21N21O21S21Ru21
_olex2_refinement_description
;
;
_olex2_submission_original_sample_id nsh-470
_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 1.906
_oxdiff_exptl_absorpt_empirical_full_min 0.634