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_4105744
_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            'C39 H42 B Co F6 Fe N13 O P'
_chemical_formula_weight         979.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.657(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.255(6)
_cell_length_b                   12.020(5)
_cell_length_c                   25.401(11)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8875
_cell_measurement_theta_min      2.275
_cell_volume                     4191(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23323
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        -0.16
_diffrn_standards_number         131
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+4.1442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                6422
_reflns_number_total             8206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109721w_si_002_3.cif
_cod_data_source_block           yy43fc
_cod_database_code               4105744