Photon-, Electron-, and Proton-Induced Isomerization Behavior of Ferrocenylazobenzenes
Aiko Sakamoto; Akira Hirooka; Kosuke Namiki; Masato Kurihara; Masaki Murata; Manabu Sugimoto; Hiroshi Nishihara; Inorganic Chemistry 44 (2005) 7547–7558; doi:10.1021/ic051184r

data_4309785
_publ_contact_author_address
;
Department of Chemistry
University of Tokyo
Bunkyo-ku Hongo 7-3-1
Tokyo, Japan
;
_publ_section_title
;
Photon-, Electron-, and Proton-Induced Isomerization Behavior of
Ferrocenylazobenzenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7547
_journal_page_last               7558
_journal_paper_doi               10.1021/ic051184r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C22 H18 Fe N2'
_chemical_formula_sum            'C22 H18 Fe N2'
_chemical_formula_weight         366.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-03-17
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.805(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.157(11)
_cell_length_b                   7.528(7)
_cell_length_c                   20.34(2)
_cell_measurement_reflns_used    4637
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     1696(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12895
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+2.3667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                3465
_reflns_number_total             3863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051184rsi20050715_122442.cif
_cod_data_source_block           3fcab
_cod_database_code               4309785