Thermally Reversible Photochemical Haptotropic Rearrangement of Diiron Carbonyl Complexes Bearing a Bridging Acenaphthylene or Aceanthrylene Ligand
Niibayashi, Shota; Matsubara, Kouki; Haga, Masa-aki; Nagashima, Hideo; Organometallics 23 (2004) 635–646; doi:10.1021/om034117i

data_4060234
_publ_section_title
;
 Thermally Reversible Photochemical Haptotropic Rearrangement of
 Diiron Carbonyl Complexes Bearing a Bridging Acenaphthylene or
 Aceanthrylene Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              635
_journal_page_last               646
_journal_paper_doi               10.1021/om034117i
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C21 H10 Fe2 O5, C3 H3'
_chemical_formula_sum            'C24 H13 Fe2 O5'
_chemical_formula_weight         493.05
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.053(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7522(19)
_cell_length_b                   11.951(2)
_cell_length_c                   13.4917(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     2003.1(5)
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4810
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        1.90
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North, Phillips & Mathews, 1968
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                2702
_reflns_number_total             4608
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4060234