Aryl selenonium <i>vs.</i> aryl sulfonium counterions in polyoxometalate chemistry: the impact of Se<sup>+</sup> cationic centers on the photocatalytic reduction of dichromate.
Singh, Mahender; Yadav, Aakash; Singh, Ranjit; Pradeep, Chullikkattil P.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 724–737; doi:10.1039/d3dt03465h

data_7714564
_publ_section_title
;
 Aryl selenonium <i>vs.</i> aryl sulfonium counterions in polyoxometalate
 chemistry: the impact of Se<sup>+</sup> cationic centers on the
 photocatalytic reduction of dichromate.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              724
_journal_page_last               737
_journal_paper_doi               10.1039/d3dt03465h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H13 Se, C F3 O3 S'
_chemical_formula_sum            'C14 H13 F3 O3 S Se'
_chemical_formula_weight         394.731
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-24 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.955(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6439(6)
_cell_length_b                   9.1730(4)
_cell_length_c                   15.4836(7)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.0240
_cell_measurement_theta_min      3.0930
_cell_volume                     1653.62(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9788
_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    -61.00  38.00   1.00    1.00    --  -24.78  57.00 -30.00   99
  2  \w    -16.00  40.00   1.00    1.00    --   24.78  77.00-180.00   56
  3  \w    -17.00  18.00   1.00    1.00    --   24.78  92.00  10.00   35
  4  \w   -153.00 -14.00   1.00    1.00    --  -69.25 -37.00   0.00  139
  5  \w   -157.00-103.00   1.00    1.00    --  -69.25 -77.00  60.00   54
  6  \w    104.00 147.00   1.00    1.00    --   69.25 111.00   0.00   43
  7  \w    105.00 147.00   1.00    1.00    --   69.25 111.00 -90.00   42
  8  \w    -13.00 108.00   1.00    1.00    --   69.25 -77.00   0.00  121
  9  \w    115.00 169.00   1.00    1.00    --  113.72  77.00  60.00   54
 10  \w    106.00 147.00   1.00    1.00    --  113.72 104.00 -60.00   41
 11  \w     26.00 158.00   1.00    1.00    --  113.72 -77.00   0.00  132
 12  \w     85.00 174.00   1.00    1.00    --  113.72  54.00   0.00   89
 13  \w    113.00 163.00   1.00    1.00    --  113.72 138.00 -30.00   50
 14  \w    139.00 172.00   1.00    1.00    --  113.72 104.00-180.00   33
 15  \w     63.00 171.00   1.00    1.00    --  113.72  43.00 120.00  108
 16  \w     38.00 105.00   1.00    1.00    --  113.72 -89.00-120.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1003613000
_diffrn_orient_matrix_UB_12      -0.0889126000
_diffrn_orient_matrix_UB_13      -0.0697622000
_diffrn_orient_matrix_UB_21      0.0285295000
_diffrn_orient_matrix_UB_22      -0.1265003000
_diffrn_orient_matrix_UB_23      0.0708979000
_diffrn_orient_matrix_UB_31      -0.0813729000
_diffrn_orient_matrix_UB_32      0.0654198000
_diffrn_orient_matrix_UB_33      0.0423260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.9893
_diffrn_reflns_Laue_measured_fraction_max 0.9788
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4813
_diffrn_reflns_point_group_measured_fraction_full 0.9893
_diffrn_reflns_point_group_measured_fraction_max 0.9788
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.97
_diffrn_reflns_theta_min         3.80
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             793.996
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.287
_refine_diff_density_max         0.3055
_refine_diff_density_min         -0.6445
_refine_diff_density_rms         0.1047
_refine_ls_d_res_high            0.8259
_refine_ls_d_res_low             11.6426
_refine_ls_goodness_of_fit_ref   1.0437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0437
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2590
_reflns_number_total             2997
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03465h2.cif
_cod_data_source_block           DSPC_Rt_Cu
_cod_depositor_comments          'Adding full bibliography for 7714564.cif.'
_cod_database_code               7714564
_chemical_oxdiff_formula         'C31  H31  N31  O31  '
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C2(H2), C11(H11), C10(H10), C9(H9), C6(H6), C5(H5), C3(H3),
 C4(H4)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c)
;
_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 1.425
_oxdiff_exptl_absorpt_empirical_full_min 0.687