Electrochemical water oxidation reaction by dinuclear Re(V) oxo complexes with a 1,4-benzoquinone core <i>via</i> the redox induced electron transfer (RIET) process.
Shee, Uday; Sinha, Debopam; Mondal, Sandip; Rajak, Kajal Krishna; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8254–8263; doi:10.1039/d4dt00057a

data_7715694
_publ_section_title
;
 Electrochemical water oxidation reaction by dinuclear Re(V) oxo complexes
 with a 1,4-benzoquinone core <i>via</i> the redox induced electron
 transfer (RIET) process.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8254
_journal_page_last               8263
_journal_paper_doi               10.1039/d4dt00057a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C6 H2 Cl6 O6 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C38 H74 Cl6 N2 O6 Re2'
_chemical_formula_weight         1240.11
_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
_audit_creation_date             2022-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.283(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.488(3)
_cell_length_b                   13.127(13)
_cell_length_c                   17.843(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.28
_cell_volume                     2456(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9917
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.9917
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46401
_diffrn_reflns_point_group_measured_fraction_full 0.9917
_diffrn_reflns_point_group_measured_fraction_max 0.9917
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    5.292
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       NERod
_exptl_crystal_F_000             1232.116
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.7398
_refine_diff_density_min         -1.7419
_refine_diff_density_rms         0.2101
_refine_ls_d_res_high            0.7792
_refine_ls_d_res_low             10.5731
_refine_ls_goodness_of_fit_ref   1.0781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0781
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+22.3180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -10
_reflns_number_gt                4692
_reflns_number_total             5399
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00057a2.cif
_cod_data_source_block           KR1_0m_a
_cod_depositor_comments          'Adding full bibliography for 7715694.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715694
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C13(H13a,H13b), C1(H1a,H1b), C5(H5a,H5b), C9(H9a,H9b), C2(H2a,
 H2b), C10(H10a,H10b), C6(H6a,H6b), C3(H3a,H3b), C7(H7a,H7b), C15(H15a,H15b),
 C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c), C16(H16a,H16b,H16c), C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'