A dinuclear rhenium complex in the electrochemically driven homogeneous and heterogeneous H<sup>+</sup>/CO<sub>2</sub>-reduction.
Paul, Lucas A.; Rajabi, Sheida; Jooss, Christian; Meyer, Franc; Ebrahimi, Fatemeh; Siewert, Inke; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8367–8374; doi:10.1039/d0dt00381f

data_7704576
_publ_section_title
;
 A dinuclear rhenium complex in the electrochemically driven homogeneous
 and heterogeneous H<sup>+</sup>/CO<sub>2</sub>-reduction.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8367
_journal_page_last               8374
_journal_paper_doi               10.1039/d0dt00381f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H28 Cl2 N6 O7 Re2, 6[C3H7NO]'
_chemical_formula_sum            'C64 H70 Cl2 N12 O13 Re2'
_chemical_formula_weight         1658.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-01 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.208(4)
_cell_angle_beta                 97.473(3)
_cell_angle_gamma                99.790(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9050(9)
_cell_length_b                   20.176(3)
_cell_length_c                   20.556(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.31
_cell_volume                     3601.6(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            183498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.221
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS V2014/4, Bruker AXS Inc., Madison, WI, USA.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         19341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0458P)^2^+2.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12815
_reflns_number_total             19341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00381f2.cif
_cod_data_source_block           mo_cv_lap_is_111017_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 7704576.cif.'
_cod_database_code               7704576
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84064
_shelx_fab_checksum              56529