Self-assembled monolayer electrode of a diiron complex with a phenoxo-based dinucleating ligand: observation of molecular oxygen adsorption/desorption in aqueous media
Inomata, Tomohiko; Shinozaki, Kazuma; Hayashi, Yuya; Arii, Hidekazu; Funahashi, Yasuhiro; Ozawa, Tomohiro; Masuda, Hideki; Chemical Communications (Cambridge, United Kingdom)  (2008) 392–394; doi:10.1039/b711802c

data_7102813
_publ_section_title
;
 Self-assembled monolayer electrode of a diiron complex with a
 phenoxo-based dinucleating ligand: observation of molecular oxygen
 adsorption/desorption in aqueous media
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              392
_journal_page_last               394
_journal_paper_doi               10.1039/b711802c
_journal_year                    2008
_chemical_formula_moiety         'C67 H79 F3 Fe2 N11 O12 S '
_chemical_formula_sum            'C67 H79 F3 Fe2 N11 O12 S'
_chemical_formula_weight         1431.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.3180(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.2374(10)
_cell_length_b                   13.1694(4)
_cell_length_c                   25.4634(10)
_cell_measurement_reflns_used    18728
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7208.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56166
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2996.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     893
_refine_ls_number_reflns         16383
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0910
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1082P)^2^+7.6767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                13587
_reflns_number_total             16383
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b711802c.txt
_cod_data_source_block           '__Fe2tppapOBz2OTfn2'
_cod_original_formula_sum        'C67 H79 F3 Fe2 N11 O12 S '
_cod_database_code               7102813