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_4309787
_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_absolute_configuration ad
_chemical_formula_moiety         'C22 H18 Fe N2 O '
_chemical_formula_sum            'C22 H18 Fe N2 O'
_chemical_formula_weight         382.24
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.55(2)
_cell_length_b                   11.318(7)
_cell_length_c                   5.848(4)
_cell_measurement_reflns_used    5410
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.4
_cell_volume                     1691(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12754
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.60
_refine_diff_density_min         -2.32
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         12383
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.9570\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1962
_reflns_number_total             2014
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic051184rsi20050715_122531.cif
_cod_data_source_block           '__3-FcAB-4'-OH01'
_cod_original_formula_sum        'C22 H18 Fe N2 O '
_cod_database_code               4309787