#------------------------------------------------------------------------------
#$Date: 2018-09-04 11:23:40 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060233.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_4060233
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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.420(9)
_cell_angle_beta                 111.648(9)
_cell_angle_gamma                88.591(12)
_cell_formula_units_Z            2
_cell_length_a                   7.9815(17)
_cell_length_b                   12.8740(18)
_cell_length_c                   7.8145(15)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     733.2(2)
_diffrn_ambient_temperature      173(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    0.0325
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3061
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       0.070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+3.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2505
_reflns_number_total             3061
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               4060233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.36240(9) 0.33333(6) 1.19247(10) 0.0301(3) Uani 1 1 d . . .
Fe2 Fe 0.14334(9) 0.21882(6) 0.84202(10) 0.0274(2) Uani 1 1 d . . .
O1 O 0.7495(6) 0.3569(6) 1.2796(8) 0.0780(19) Uani 1 1 d . . .
O2 O 0.2976(9) 0.5392(4) 1.0856(8) 0.0728(16) Uani 1 1 d . . .
O3 O 0.5161(5) 0.2403(4) 0.8730(6) 0.0457(10) Uani 1 1 d . . .
O4 O -0.0058(8) 0.4100(4) 0.7006(8) 0.0649(14) Uani 1 1 d . . .
O5 O 0.0604(6) 0.1093(3) 0.4579(6) 0.0461(10) Uani 1 1 d . . .
C1 C 0.3415(8) 0.3420(5) 1.4552(8) 0.0374(12) Uani 1 1 d . . .
C2 C 0.1673(8) 0.3479(5) 1.3173(8) 0.0365(12) Uani 1 1 d . . .
C3 C -0.0209(6) 0.2135(5) 1.0062(8) 0.0337(11) Uani 1 1 d . . .
C4 C -0.0062(7) 0.1144(5) 0.9053(8) 0.0361(12) Uani 1 1 d . . .
C5 C 0.1671(7) 0.0703(5) 0.9440(8) 0.0352(11) Uani 1 1 d . . .
C6 C 0.4582(8) 0.0407(5) 1.2163(8) 0.0381(12) Uani 1 1 d . . .
C7 C 0.5864(8) 0.0875(5) 1.3961(8) 0.0415(13) Uani 1 1 d . . .
C8 C 0.5704(7) 0.1852(6) 1.4916(8) 0.0419(14) Uani 1 1 d . . .
C9 C 0.4100(7) 0.2399(4) 1.4126(7) 0.0323(11) Uani 1 1 d . . .
C10 C 0.1270(7) 0.2531(4) 1.1786(7) 0.0298(10) Uani 1 1 d . . .
C11 C 0.2808(6) 0.1892(4) 1.2401(7) 0.0276(10) Uani 1 1 d . . .
C12 C 0.3048(7) 0.0938(4) 1.1326(7) 0.0303(10) Uani 1 1 d . . .
C13 C 0.5982(8) 0.3459(6) 1.2404(8) 0.0469(15) Uani 1 1 d . . .
C14 C 0.3233(9) 0.4579(5) 1.1241(9) 0.0453(14) Uani 1 1 d . . .
C15 C 0.3817(7) 0.2436(4) 0.8963(8) 0.0331(11) Uani 1 1 d . . .
C16 C 0.0516(8) 0.3363(5) 0.7589(8) 0.0386(12) Uani 1 1 d . . .
C17 C 0.0905(7) 0.1528(4) 0.6102(8) 0.0334(11) Uani 1 1 d . . .
H1 H 0.3997 0.3951 1.5620 0.037 Uiso 1 1 d . . .
H2 H 0.0902 0.4062 1.3187 0.036 Uiso 1 1 d . . .
H3 H 0.1804 0.0069 0.8675 0.039 Uiso 1 1 d . . .
H4 H -0.1114 0.0745 0.8066 0.037 Uiso 1 1 d . . .
H5 H -0.1348 0.2457 0.9732 0.036 Uiso 1 1 d . . .
H6 H 0.4728 -0.0298 1.1504 0.041 Uiso 1 1 d . . .
H7 H 0.6844 0.0451 1.4525 0.044 Uiso 1 1 d . . .
H8 H 0.6655 0.2159 1.6068 0.042 Uiso 1 1 d . . .
