#------------------------------------------------------------------------------
#$Date: 2018-09-04 09:23:40 +0100 (Tue, 04 Sep 2018) $
#$Revision: 210386 $
#$URL: svn://www.crystallography.net/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       \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
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 . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0298(3) 0.0313(3) 0.0285(3) 0.0005(2) 0.0067(2) -0.0016(2)
Fe2 0.0320(3) 0.0396(3) 0.0279(3) -0.0005(2) 0.0080(2) 0.0053(2)
O1 0.0423(17) 0.054(2) 0.0501(18) -0.0046(15) -0.0064(15) 0.0055(15)
O2 0.055(2) 0.065(2) 0.089(3) 0.029(2) 0.022(2) -0.0109(19)
O3 0.0456(18) 0.063(2) 0.0410(17) -0.0076(15) 0.0019(14) 0.0118(16)
O4 0.067(2) 0.071(3) 0.093(3) -0.024(2) 0.048(2) -0.028(2)
O5 0.069(2) 0.073(3) 0.066(2) -0.018(2) 0.0234(19) 0.019(2)
C1 0.045(2) 0.038(2) 0.033(2) -0.0106(17) 0.0112(17) -0.0050(19)
C2 0.034(2) 0.052(3) 0.032(2) -0.0080(18) 0.0020(16) -0.0130(19)
C3 0.033(2) 0.071(3) 0.0257(19) 0.002(2) 0.0003(16) 0.016(2)
C4 0.059(3) 0.050(3) 0.033(2) 0.0074(19) 0.012(2) 0.022(2)
C5 0.057(3) 0.027(2) 0.037(2) 0.0003(17) 0.0138(19) 0.0055(19)
C6 0.052(3) 0.033(2) 0.036(2) -0.0024(18) 0.0174(18) -0.012(2)
C7 0.036(2) 0.043(2) 0.0290(18) 0.0014(16) 0.0113(16) -0.0029(17)
C8 0.036(2) 0.037(2) 0.0232(16) 0.0037(15) 0.0093(14) 0.0019(16)
C9 0.0347(19) 0.036(2) 0.0232(16) -0.0006(15) 0.0081(14) 0.0012(16)
C10 0.0332(19) 0.050(2) 0.0200(16) -0.0002(15) 0.0021(14) 0.0005(18)
C11 0.0309(18) 0.0335(19) 0.0225(16) 0.0012(14) 0.0061(14) 0.0013(16)
C12 0.044(2) 0.0298(19) 0.0249(17) 0.0027(14) 0.0105(16) -0.0035(17)
C13 0.039(2) 0.034(2) 0.038(2) -0.0024(17) 0.0131(18) -0.0028(17)
C14 0.033(2) 0.051(3) 0.045(2) 0.009(2) 0.0080(18) -0.0005(19)
C15 0.039(2) 0.039(2) 0.035(2) 0.0007(17) 0.0143(17) 0.0061(18)
C16 0.047(3) 0.062(3) 0.040(2) -0.010(2) 0.016(2) -0.005(2)
C17 0.040(2) 0.055(3) 0.039(2) -0.003(2) 0.0116(18) 0.009(2)
C18 0.038(2) 0.058(3) 0.047(2) 0.003(2) 0.0067(19) -0.011(2)
C19 0.030(2) 0.077(4) 0.060(3) 0.009(3) 0.012(2) 0.002(2)
C20 0.039(2) 0.065(3) 0.048(3) 0.010(2) 0.016(2) 0.017(2)
C21 0.039(2) 0.044(2) 0.037(2) 0.0029(19) 0.0093(18) 0.008(2)
C22 0.050(3) 0.043(3) 0.043(2) 0.001(2) 0.016(2) 0.002(2)
C23 0.040(2) 0.053(3) 0.046(2) 0.004(2) -0.0021(19) -0.006(2)
C24 0.032(2) 0.049(3) 0.054(3) 0.012(2) 0.010(2) 0.001(2)