Proton-coupled electron transfer in the reduction of diiron hexacarbonyl complexes and its enhancement on the electrocatalytic reduction of protons by a pendant basic group.
Zhong, Wei; Wu, Li; Jiang, Weidong; Li, Yulong; Mookan, Natarajan; Liu, Xiaoming; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13711–13718; doi:10.1039/c9dt02058f

data_7700838
_publ_section_title
;
 Proton-coupled electron transfer in the reduction of diiron hexacarbonyl
 complexes and its enhancement on the electrocatalytic reduction of
 protons by a pendant basic group.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13711
_journal_page_last               13718
_journal_paper_doi               10.1039/c9dt02058f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C24 H10 Fe2 N2 O10 S2), C H2 Cl2'
_chemical_formula_sum            'C49 H22 Cl2 Fe4 N4 O20 S4'
_chemical_formula_weight         1409.24
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-22
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;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-06-28 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.001(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.553(4)
_cell_length_c                   18.948(4)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.878
_cell_measurement_theta_min      2.304
_cell_volume                     5547(2)
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51779
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0585P)^2^+0.8576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8328
_reflns_number_total             13688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02058f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700838--7700840.cif.'
_cod_database_code               7700838
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C10(H10), C34(H34), C23(H23), C11(H11), C21(H21), C45(H45),
 C39(H39), C24(H24), C15(H15), C40(H40), C22(H22), C17(H17), C42(H42), C41(H41),
  C46(H46), C47(H47), C18(H18), C48(H48), C16(H16)
;
_shelx_res_checksum              56367
_olex2_submission_special_instructions 'No special instructions were received'