Controlled Intramolecular Electron Transfers in Cyanide-Bridged Molecular Squares by Chemical Modifications and External Stimuli
Masayuki Nihei; Yoshihiro Sekine; Naoki Suganami; Kento Nakazawa; Akiko Nakao; Hironori Nakao; Youichi Murakami; Hiroki Oshio; Journal of the American Chemical Society 133 (2011) 3592–3600; doi:10.1021/ja109721w

data_4105743
_publ_contact_author_address
;Graduate School of Pure and Applied Sciences, University of Tsukuba
Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       oshio@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4238
_publ_contact_author_name        'Hiroki Oshio'
_publ_contact_author_phone       +81-29-853-4238
_publ_section_title
;
 Controlled Intramolecular Electron Transfers in Cyanide-Bridged Molecular
 Squares by Chemical Modifications and External Stimuli
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3592
_journal_page_last               3600
_journal_paper_doi               10.1021/ja109721w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C220 H296 B4 Co4 F24 Fe4 N52 O4 P4'
_chemical_formula_weight         4815.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8840(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.4505(12)
_cell_length_b                   38.6559(10)
_cell_length_c                   29.9596(9)
_cell_measurement_temperature    298(2)
_cell_volume                     52365(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71193
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.513
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       plate
_exptl_crystal_F_000             20160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.806
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.000038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.754
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3170
_refine_ls_number_reflns         32978
_refine_ls_number_restraints     2233
_refine_ls_restrained_S_all      1.781
_refine_ls_R_factor_all          0.2235
_refine_ls_R_factor_gt           0.1817
_refine_ls_shift/su_max          1.666
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5003
_refine_ls_wR_factor_ref         0.5346
_reflns_number_gt                15142
_reflns_number_total             32978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109721w_si_002_2.cif
_cod_data_source_block           100712_6
_cod_database_code               4105743