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_4309786
_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 H17 Cl1 Fe1 N2'
_chemical_formula_sum            'C22 H17 Cl Fe N2'
_chemical_formula_weight         400.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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      2.2
_audit_creation_date             2004-07-05
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.808(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.61(1)
_cell_length_b                   7.825(10)
_cell_length_c                   21.57(3)
_cell_measurement_reflns_used    5321
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1789(4)
_computing_cell_refinement       CrystalClear1.3.5
_computing_data_collection       CrystalClear1.3.5
_computing_data_reduction        CrystalClear1.3.5
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13180
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.0578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                3457
_reflns_number_total             3960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051184rsi20050715_122504.cif
_cod_data_source_block           struct
_cod_original_formula_sum        'C22 H17 Cl1 Fe1 N2'
_cod_database_code               4309786