#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301529.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_4301529
loop_
_publ_author_name
'Yu-Chen Lin'
'Wei-Tin Chen'
'Joe Tai'
'Denny Su'
'Sheng-Yi Huang'
'Ingrid Lin'
'Ju-Ling Lin'
'Mandy M. Lee'
'Mong Feng Chiou'
'Yen-Hsiang Liu'
'Ken-Shin Kwan'
'Yuan-Jang Chen'
'Hsing-Yin Chen'
_publ_section_title
;
Tuning Through-Bond Fe(III)/Fe(II) Coupling by Solvent Manipulation of a
Central Ruthenium Redox Couple
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1857
_journal_page_last               1870
_journal_paper_doi               10.1021/ic801271q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C32 H26 Fe2'
_chemical_formula_sum            'C32 H26 Fe2'
_chemical_formula_weight         522.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-02-13T15:48:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.628(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.929(2)
_cell_length_b                   7.642(2)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.39
_cell_measurement_theta_min      3.15
_cell_volume                     1174.8(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1532
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.6083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                1239
_reflns_number_total             1532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801271q_si_002.cif
_cod_data_source_block           006
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1174.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.81444(5) 0.17565(7) 0.62136(4) 0.0452(2) Uani 1 1 d . . .
C1 C 0.6935(3) 0.0040(5) 0.6617(3) 0.0418(9) Uani 1 1 d . . .
C2 C 0.6553(4) 0.1003(6) 0.5718(3) 0.0519(11) Uani 1 1 d . . .
H2 H 0.592 0.1715 0.5662 0.062 Uiso 1 1 calc R . .
C3 C 0.7295(4) 0.0700(6) 0.4928(3) 0.0633(13) Uani 1 1 d . . .
H3 H 0.7235 0.1174 0.4263 0.076 Uiso 1 1 calc R . .
C4 C 0.8130(4) -0.0433(6) 0.5318(3) 0.0643(13) Uani 1 1 d . . .
H4 H 0.8729 -0.0842 0.4958 0.077 Uiso 1 1 calc R . .
C5 C 0.7918(4) -0.0863(5) 0.6357(3) 0.0538(11) Uani 1 1 d . . .
H5 H 0.8348 -0.1607 0.6792 0.065 Uiso 1 1 calc R . .
C6 C 0.8844(5) 0.2880(7) 0.7524(4) 0.0786(16) Uani 1 1 d . . .
H6 H 0.8781 0.2476 0.8198 0.094 Uiso 1 1 calc R . .
C7 C 0.8118(5) 0.4054(7) 0.7003(5) 0.0792(16) Uani 1 1 d . . .
H7 H 0.748 0.456 0.7255 0.095 Uiso 1 1 calc R . .
C8 C 0.8535(5) 0.4328(6) 0.6023(4) 0.0785(15) Uani 1 1 d . . .
H8 H 0.8224 0.5067 0.551 0.094 Uiso 1 1 calc R . .
C9 C 0.9491(4) 0.3309(6) 0.5948(5) 0.0758(15) Uani 1 1 d . . .
H9 H 0.9926 0.3243 0.5377 0.091 Uiso 1 1 calc R . .
C10 C 0.9682(4) 0.2408(7) 0.6873(5) 0.0789(15) Uani 1 1 d . . .
H10 H 1.0265 0.1626 0.7031 0.095 Uiso 1 1 calc R . .
C11 C 0.6392(3) 0.0022(5) 0.7618(3) 0.0399(9) Uani 1 1 d . . .
C12 C 0.6693(3) -0.1131(5) 0.8411(3) 0.0477(10) Uani 1 1 d . . .
H12 H 0.727 -0.1926 0.8324 0.057 Uiso 1 1 calc R . .
C13 C 0.6160(3) -0.1135(5) 0.9331(3) 0.0485(10) Uani 1 1 d . . .
H13 H 0.6392 -0.193 0.9846 0.058 Uiso 1 1 calc R . .
C14 C 0.5291(3) 0.0004(5) 0.9509(3) 0.0405(9) Uani 1 1 d . . .
C15 C 0.4999(4) 0.1164(6) 0.8712(3) 0.0612(12) Uani 1 1 d . . .
H15 H 0.4422 0.1961 0.8797 0.073 Uiso 1 1 calc R . .
C16 C 0.5537(4) 0.1173(6) 0.7797(3) 0.0617(12) Uani 1 1 d . . .
H16 H 0.5315 0.198 0.7286 0.074 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C5 113.0(2) . . ?
C6 Fe1 C7 40.1(2) . . ?
C5 Fe1 C7 143.1(2) . . ?
C6 Fe1 C4 144.1(2) . . ?
C5 Fe1 C4 40.89(16) . . ?
C7 Fe1 C4 175.4(2) . . ?
C6 Fe1 C10 40.1(2) . . ?
C5 Fe1 C10 108.9(2) . . ?
C7 Fe1 C10 67.7(2) . . ?
C4 Fe1 C10 114.5(2) . . ?
C6 Fe1 C8 66.9(2) . . ?
C5 Fe1 C8 174.0(2) . . ?
C7 Fe1 C8 40.4(2) . . ?
C4 Fe1 C8 135.9(2) . . ?
C10 Fe1 C8 66.9(2) . . ?
C6 Fe1 C1 108.60(19) . . ?
C5 Fe1 C1 40.81(15) . . ?
C7 Fe1 C1 113.17(18) . . ?
C4 Fe1 C1 68.65(16) . . ?
C10 Fe1 C1 133.1(2) . . ?
C8 Fe1 C1 145.2(2) . . ?
C6 Fe1 C9 66.9(2) . . ?
C5 Fe1 C9 134.30(19) . . ?
C7 Fe1 C9 67.7(2) . . ?
C4 Fe1 C9 111.1(2) . . ?
C10 Fe1 C9 39.7(2) . . ?
C8 Fe1 C9 39.79(19) . . ?
C1 Fe1 C9 172.56(19) . . ?
C6 Fe1 C2 134.7(2) . . ?
C5 Fe1 C2 67.98(18) . . ?
C7 Fe1 C2 110.9(2) . . ?
C4 Fe1 C2 67.47(18) . . ?
C10 Fe1 C2 173.3(2) . . ?
C8 Fe1 C2 116.6(2) . . ?
C1 Fe1 C2 40.77(15) . . ?
C9 Fe1 C2 146.5(2) . . ?
C6 Fe1 C3 174.7(2) . . ?
C5 Fe1 C3 67.95(18) . . ?
C7 Fe1 C3 136.2(2) . . ?
C4 Fe1 C3 39.77(18) . . ?
C10 Fe1 C3 145.1(2) . . ?
C8 Fe1 C3 112.7(2) . . ?
C1 Fe1 C3 68.49(16) . . ?
C9 Fe1 C3 116.4(2) . . ?
C2 Fe1 C3 40.25(16) . . ?
C5 C1 C2 106.5(3) . . ?
C5 C1 C11 127.9(3) . . ?
C2 C1 C11 125.5(3) . . ?
C5 C1 Fe1 69.2(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
C11 C1 Fe1 125.7(2) . . ?
C3 C2 C1 108.8(4) . . ?
C3 C2 Fe1 70.2(3) . . ?
C1 C2 Fe1 69.4(2) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 126.3 . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 H3 126 . . ?
C2 C3 H3 126 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 Fe1 70.9(3) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.5 . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 70.0(2) . . ?
C4 C5 H5 126 . . ?
C1 C5 H5 126 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 108.9(5) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 Fe1 70.1(3) . . ?
C7 C6 H6 125.6 . . ?
C10 C6 H6 125.6 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C8 106.6(5) . . ?
C6 C7 Fe1 69.9(3) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
Fe1 C7 H7 125 . . ?
C9 C8 C7 108.6(5) . . ?
C9 C8 Fe1 70.3(3) . . ?
C7 C8 Fe1 69.6(3) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126 . . ?
C10 C9 C8 108.1(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 69.9(3) . . ?
C10 C9 H9 126 . . ?
C8 C9 H9 126 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 107.8(5) . . ?
C9 C10 Fe1 70.5(3) . . ?
C6 C10 Fe1 69.8(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.3 . . ?
C16 C11 C12 116.3(3) . . ?
C16 C11 C1 120.6(3) . . ?
C12 C11 C1 123.1(3) . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 119 . . ?
C14 C13 H13 119 . . ?
C13 C14 C15 115.8(3) . . ?
C13 C14 C14 122.4(4) . 3_657 ?
C15 C14 C14 121.8(4) . 3_657 ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C11 C16 C15 122.0(4) . . ?
C11 C16 H16 119 . . ?
C15 C16 H16 119 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.030(5) . ?
Fe1 C5 2.030(4) . ?
Fe1 C7 2.032(5) . ?
Fe1 C4 2.034(4) . ?
Fe1 C10 2.034(5) . ?
Fe1 C8 2.038(4) . ?
Fe1 C1 2.042(4) . ?
Fe1 C9 2.043(4) . ?
Fe1 C2 2.047(4) . ?
Fe1 C3 2.055(4) . ?
C1 C5 1.420(5) . ?
C1 C2 1.424(5) . ?
C1 C11 1.482(5) . ?
C2 C3 1.411(6) . ?
C2 H2 0.93 . ?
C3 C4 1.391(6) . ?
C3 H3 0.93 . ?
C4 C5 1.420(6) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.391(7) . ?
C6 C10 1.394(7) . ?
C6 H6 0.93 . ?
C7 C8 1.405(7) . ?
C7 H7 0.93 . ?
C8 C9 1.389(7) . ?
C8 H8 0.93 . ?
C9 C10 1.385(7) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C16 1.378(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.93 . ?
C13 C14 1.384(5) . ?
C13 H13 0.93 . ?
C14 C15 1.386(5) . ?
C14 C14 1.484(7) 3_657 ?
C15 C16 1.380(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
