Electrocatalytic hydrogen production using [FeFe]-hydrogenase mimics based on tetracene derivatives
Watanabe, Motonori; Goto, Kenta; Miyazaki, Takaaki; Shibahara, Masahiko; Chang, Yuan Jay; Chow, Tahsin J.; Ishihara, Tatsumi; New Journal of Chemistry 43 (2019) 13810–; doi:10.1039/C9NJ02790D

data_7058732
_publ_section_title
;
 Electrocatalytic hydrogen production using [FeFe]-hydrogenase mimics
 based on tetracene derivatives
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13810
_journal_paper_doi               10.1039/C9NJ02790D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C27 H11 Fe2 O6 S4'
_chemical_formula_sum            'C27 H11 Fe2 O6 S4'
_chemical_formula_weight         671.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.185(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   36.212(12)
_cell_length_b                   7.359(2)
_cell_length_c                   21.219(7)
_cell_measurement_reflns_used    10689
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.52
_cell_volume                     5198(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23234
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2696.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+10.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5531
_reflns_number_total             5924
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9nj02790d2.cif
_cod_data_source_block           wm1808a
_cod_depositor_comments
'Adding full bibliography for 7058732--7058733.cif.'
_cod_database_code               7058732
_shelx_res_checksum              50796