#------------------------------------------------------------------------------
#$Date: 2018-09-04 11:23:40 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060234
loop_
_publ_author_name
'Niibayashi, Shota'
'Matsubara, Kouki'
'Haga, Masa-aki'
'Nagashima, Hideo'
_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       ω-2θ
_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/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49853(4) 0.16149(5) 0.77441(4) 0.02985(15) Uani 1 1 d . . .
Fe2 Fe 0.59008(4) -0.03755(5) 0.72019(4) 0.03298(16) Uani 1 1 d . . .
O1 O 0.3021(2) 0.1900(3) 0.6184(2) 0.0516(8) Uani 1 1 d . . .
O2 O 0.6071(3) 0.3372(3) 0.6876(3) 0.0687(11) Uani 1 1 d . . .
O3 O 0.3977(3) -0.0181(3) 0.5552(2) 0.0511(8) Uani 1 1 d . . .
O4 O 0.7467(3) 0.1157(3) 0.6660(3) 0.0727(12) Uani 1 1 d . . .
O5 O 0.6662(3) -0.2237(3) 0.6162(3) 0.0683(10) Uani 1 1 d . . .
C1 C 0.4913(3) 0.2225(4) 0.9192(3) 0.0381(9) Uani 1 1 d . . .
C2 C 0.5960(3) 0.1795(4) 0.9208(3) 0.0401(10) Uani 1 1 d . . .
C3 C 0.6594(4) -0.0233(4) 0.8803(3) 0.0443(11) Uani 1 1 d . . .
C4 C 0.6171(4) -0.1283(4) 0.8527(3) 0.0468(11) Uani 1 1 d . . .
C5 C 0.5035(4) -0.1411(4) 0.8107(3) 0.0396(9) Uani 1 1 d . . .
C6 C 0.3187(4) -0.0745(4) 0.8280(3) 0.0389(9) Uani 1 1 d . . .
C7 C 0.2554(3) 0.0159(3) 0.8563(3) 0.0354(9) Uani 1 1 d . . .
C8 C 0.2997(3) 0.1226(3) 0.8862(3) 0.0315(8) Uani 1 1 d . . .
C9 C 0.4150(3) 0.1340(3) 0.8943(3) 0.0309(8) Uani 1 1 d . . .
C10 C 0.5865(3) 0.0638(4) 0.8959(3) 0.0349(9) Uani 1 1 d . . .
C11 C 0.4731(3) 0.0395(3) 0.8775(3) 0.0290(7) Uani 1 1 d . . .
C12 C 0.4260(3) -0.0646(3) 0.8392(3) 0.0325(8) Uani 1 1 d . . .
C13 C 0.3804(3) 0.1772(3) 0.6788(3) 0.0364(9) Uani 1 1 d . . .
C14 C 0.5655(3) 0.2662(4) 0.7205(3) 0.0430(10) Uani 1 1 d . . .
C15 C 0.4709(3) -0.0166(3) 0.6222(3) 0.0368(9) Uani 1 1 d . . .
C16 C 0.6838(4) 0.0587(4) 0.6868(3) 0.0487(11) Uani 1 1 d . . .
C17 C 0.6389(3) -0.1505(4) 0.6586(3) 0.0442(10) Uani 1 1 d . . .
C18 C 0.1463(4) -0.0011(4) 0.8546(3) 0.0479(11) Uani 1 1 d . . .
C19 C 0.0844(4) 0.0815(5) 0.8839(4) 0.0553(12) Uani 1 1 d . . .
C20 C 0.1290(4) 0.1867(5) 0.9129(4) 0.0496(12) Uani 1 1 d . . .
C21 C 0.2354(3) 0.2066(4) 0.9135(3) 0.0400(9) Uani 1 1 d . . .
C22 C -0.0284(4) 0.0289(4) 0.5893(4) 0.0445(10) Uani 1 1 d . . .
C23 C 0.0771(4) 0.0353(4) 0.5830(4) 0.0478(11) Uani 1 1 d . . .
C24 C 0.1058(4) 0.0073(4) 0.4931(4) 0.0449(10) Uani 1 1 d . . .
H1 H 0.473(3) 0.286(4) 0.930(3) 0.028(10) Uiso 1 1 d . . .
H2 H 0.655(3) 0.220(3) 0.935(3) 0.024(9) Uiso 1 1 d . . .
H3 H 0.727(4) -0.013(4) 0.898(4) 0.056(15) Uiso 1 1 d . . .
H4 H 0.660(4) -0.191(4) 0.852(4) 0.057(14) Uiso 1 1 d . . .
H5 H 0.483(3) -0.205(4) 0.788(3) 0.032(11) Uiso 1 1 d . . .
H6 H 0.290(3) -0.133(4) 0.807(3) 0.032(11) Uiso 1 1 d . . .
H7 H 0.109(3) -0.066(4) 0.824(3) 0.046(13) Uiso 1 1 d . . .
H8 H 0.010(4) 0.072(5) 0.879(4) 0.069(16) Uiso 1 1 d . . .
H9 H 0.090(3) 0.240(3) 0.939(3) 0.030(10) Uiso 1 1 d . . .
H10 H 0.266(3) 0.267(4) 0.937(3) 0.035(12) Uiso 1 1 d . . .
H11 H -0.048(3) 0.043(3) 0.643(3) 0.025(10) Uiso 1 1 d . . .
H12 H 0.126(4) 0.062(5) 0.633(4) 0.070(17) Uiso 1 1 d . . .
H13 H 0.171(4) 0.006(5) 0.491(4) 0.066(17) Uiso 1 1 d . . .
