#------------------------------------------------------------------------------
#$Date: 2018-09-04 11:23:40 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060232.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_4060232
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_sum            'C17 H8 Fe2 O5'
_chemical_formula_weight         403.94
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7813(10)
_cell_length_b                   13.8254(8)
_cell_length_c                   16.7924(14)
_cell_measurement_reflns_used    15786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2967.3(4)
_computing_structure_refinement
;
DIRDIF94 PATTY (Beurskens, 1994)
;
_computing_structure_solution
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1807
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1614
_reflns_number_total             1807
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-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 0.32202(5) 0.25884(4) 0.05198(3) 0.02435(15) Uani 1 1 d . . .
Fe2 Fe 0.22009(5) 0.21894(5) 0.19381(3) 0.02412(16) Uani 1 1 d . . .
O1 O 0.2463(4) 0.1061(3) -0.0522(2) 0.0538(12) Uani 1 1 d . . .
O2 O 0.2007(4) 0.4007(3) -0.0382(3) 0.0552(12) Uani 1 1 d . . .
O3 O 0.1140(3) 0.0688(3) 0.1010(2) 0.0391(8) Uani 1 1 d . . .
O4 O 0.0994(3) 0.3873(3) 0.1408(3) 0.0490(11) Uani 1 1 d . . .
O5 O 0.0844(3) 0.1892(4) 0.3322(2) 0.0544(12) Uani 1 1 d . . .
C1 C 0.4796(4) 0.2325(5) 0.0250(3) 0.0440(13) Uani 1 1 d . . .
C2 C 0.4645(4) 0.3332(4) 0.0400(4) 0.0462(14) Uani 1 1 d . . .
C3 C 0.3953(5) 0.4232(4) 0.1704(5) 0.0558(19) Uani 1 1 d . . .
C4 C 0.3498(5) 0.4030(5) 0.2411(5) 0.062(2) Uani 1 1 d . . .
C5 C 0.3300(4) 0.3053(5) 0.2683(3) 0.0463(14) Uani 1 1 d . . .
C6 C 0.3517(4) 0.1266(4) 0.2395(3) 0.0375(12) Uani 1 1 d . . .
C7 C 0.3966(4) 0.0559(4) 0.1861(4) 0.0412(12) Uani 1 1 d . . .
C8 C 0.4453(4) 0.0793(4) 0.1168(3) 0.0402(13) Uani 1 1 d . . .
C9 C 0.4517(3) 0.1800(4) 0.0958(3) 0.0316(10) Uani 1 1 d . . .
C10 C 0.4275(4) 0.3446(4) 0.1207(4) 0.0411(13) Uani 1 1 d . . .
C11 C 0.4207(3) 0.2492(4) 0.1526(3) 0.0276(9) Uani 1 1 d . . .
C12 C 0.3748(3) 0.2270(4) 0.2271(3) 0.0328(10) Uani 1 1 d . . .
C13 C 0.2727(4) 0.1640(4) -0.0088(3) 0.0330(10) Uani 1 1 d . . .
C14 C 0.2455(4) 0.3455(4) 0.0011(3) 0.0346(11) Uani 1 1 d . . .
C15 C 0.1590(4) 0.1285(4) 0.1340(3) 0.0288(10) Uani 1 1 d . . .
C16 C 0.1510(4) 0.3213(4) 0.1577(3) 0.0326(10) Uani 1 1 d . . .
C17 C 0.1395(4) 0.1990(4) 0.2786(3) 0.0360(11) Uani 1 1 d . . .
H1 H 0.497(6) 0.205(4) -0.024(4) 0.057(19) Uiso 1 1 d . . .
H2 H 0.475(4) 0.388(4) 0.001(4) 0.038(15) Uiso 1 1 d . . .
H3 H 0.405(6) 0.489(6) 0.145(4) 0.06(2) Uiso 1 1 d . . .
H4 H 0.325(6) 0.468(6) 0.272(5) 0.09(3) Uiso 1 1 d . . .
H5 H 0.310(6) 0.294(5) 0.329(4) 0.07(2) Uiso 1 1 d . . .
H6 H 0.338(6) 0.099(6) 0.288(5) 0.09(3) Uiso 1 1 d . . .
H7 H 0.393(5) -0.018(5) 0.200(4) 0.058(19) Uiso 1 1 d . . .
H8 H 0.471(5) 0.019(5) 0.074(4) 0.06(2) Uiso 1 1 d . . .
