Metal-to-Metal Electron Transfer in Co/Fe Prussian Blue Molecular Analogues: The Ultimate Miniaturization.
Koumousi, Evangelia S.; Jeon, Ie-Rang; Gao, Qian; Dechambenoit, Pierre; Woodruff, Daniel N.; Merzeau, Pascal; Buisson, Lionel; Jia, Xiaolu; Li, Dongfeng; Volatron, Florence; Mathonière, Corine; Clérac, Rodolphe; Journal of the American Chemical Society 136 (2014) 15461–15464; doi:10.1021/ja508094h

data_4122874
_publ_section_title
;
 Metal-to-Metal Electron Transfer in Co/Fe Prussian Blue Molecular
 Analogues: The Ultimate Miniaturization.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15461
_journal_page_last               15464
_journal_paper_doi               10.1021/ja508094h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C41 H35 B Co Fe N14, 2(C3 H7 N O), C F3 S O3'
_chemical_formula_sum            'C48 H49 B Co F3 Fe N16 O5 S'
_chemical_formula_weight         1144.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6572(9)
_cell_length_b                   15.2008(8)
_cell_length_c                   17.5964(9)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.53
_cell_volume                     4990.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (L. Palatinus, G. Chapuis, 2007)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         1.770
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+55.7090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4003
_reflns_number_total             4772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja508094h_si_002.cif
_cod_data_source_block           1.2DMF_90K
_cod_depositor_comments
'Adding full bibliography for 4122873--4122877.cif.'
_cod_database_code               4122874
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
_shelx_res_checksum              39506
_shelx_hkl_checksum              55404