An oxidorhenium(v) complex with an electron-withdrawing ligand: benefits and drawbacks for a dual role catalyst
Gradenegger, A.; Schachner, J. A.; Belaj, F.; Mösch-Zanetti, N. C.; RSC Advances 14 (2024) 40058–40068; doi:10.1039/D4RA07391F

data_7249714
_publ_section_title
;
 An oxidorhenium(v) complex with an electron-withdrawing ligand: benefits
 and drawbacks for a dual role catalyst
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              40058
_journal_page_last               40068
_journal_paper_doi               10.1039/D4RA07391F
_journal_volume                  14
_journal_year                    2024
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C22 H20 Cl4 N2 O6 Re'
_chemical_formula_sum            'C22 H20 Cl4 N2 O6 Re'
_chemical_formula_weight         736.40
_chemical_name_common
bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4,6-dichlo-rophenolato-N,O]-dioxo-rhenium(VI)
_chemical_name_systematic
bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4,6-dichlo-rophenolato-N,O]-dioxo-rhenium(VI)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-04-08 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
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_cell_volume                     4976.9(15)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
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_diffrn_reflns_limit_l_min       -34
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_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         15402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+2.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10723
_reflns_number_total             15402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra07391f2.cif
_cod_data_source_block           JSJZ21
_cod_database_code               7249714
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.644
_shelxl_version_number           2014/6
_shelx_res_checksum              71571