#------------------------------------------------------------------------------
#$Date: 2016-02-13 12:50:18 +0000 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100887.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_1100887
loop_
_publ_author_name
'Cuffe, Laurence'
'Hudson, Richard D. A.'
'Gallagher, John F.'
'Jennings, Sarah'
'McAdam, C. John'
'Connelly, Rosamond B. T.'
'Manning, Anthony R.'
'Robinson, Brian. H.'
'Simpson, Jim'
_publ_section_title
;
 Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl
 Ferrocene Polyaromatic Dyads
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2051
_journal_page_last               2060
_journal_paper_doi               10.1021/om0492653
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Fe'
_chemical_formula_sum            'C26 H18 Fe'
_chemical_formula_weight         386.25
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.824(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.265(3)
_cell_length_b                   11.059(4)
_cell_length_c                   22.303(8)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      52.67
_cell_measurement_theta_min      5.19
_cell_volume                     1791.2(10)
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0423
_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/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1075
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100887
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
C1 C 0.2723(6) 0.2970(3) 0.4328(2) 0.0407(11) Uani 1 1 d . . .
H1 H 0.3347 0.3142 0.3970 0.049 Uiso 1 1 calc R . .
C2 C 0.1966(5) 0.3828(3) 0.47256(19) 0.0396(12) Uani 1 1 d . . .
H2 H 0.2004 0.4682 0.4681 0.048 Uiso 1 1 calc R . .
C3 C 0.1150(6) 0.3195(4) 0.51956(19) 0.0420(12) Uani 1 1 d . . .
H3 H 0.0533 0.3551 0.5521 0.050 Uiso 1 1 calc R . .
C4 C 0.1399(6) 0.1949(3) 0.5104(2) 0.0454(12) Uani 1 1 d . . .
H4 H 0.0990 0.1316 0.5355 0.054 Uiso 1 1 calc R . .
C5 C 0.2372(6) 0.1814(3) 0.4568(2) 0.0416(12) Uani 1 1 d . . .
H5 H 0.2731 0.1067 0.4398 0.050 Uiso 1 1 calc R . .
Fe1 Fe -0.00455(8) 0.26907(4) 0.43972(2) 0.0273(2) Uani 1 1 d . . .
C6 C -0.1156(5) 0.2745(3) 0.35494(19) 0.0341(11) Uani 1 1 d . . .
H6 H -0.0487 0.2825 0.3193 0.041 Uiso 1 1 calc R . .
C7 C -0.1871(5) 0.3703(3) 0.38925(18) 0.0363(11) Uani 1 1 d . . .
H7 H -0.1776 0.4540 0.3802 0.044 Uiso 1 1 calc R . .
C8 C -0.2760(5) 0.3202(3) 0.43983(19) 0.0377(11) Uani 1 1 d . . .
H8 H -0.3346 0.3643 0.4704 0.045 Uiso 1 1 calc R . .
C9 C -0.2608(5) 0.1918(3) 0.43610(18) 0.0319(10) Uani 1 1 d . . .
H9 H -0.3080 0.1352 0.4637 0.038 Uiso 1 1 calc R . .
C10 C -0.1624(5) 0.1633(3) 0.38368(16) 0.0269(9) Uani 1 1 d . . .
C11 C -0.1180(5) 0.0438(3) 0.36367(16) 0.0255(9) Uani 1 1 d . . .
C12 C -0.0861(5) -0.0563(3) 0.34715(15) 0.0265(9) Uani 1 1 d . . .
C13 C -0.0448(5) -0.1770(3) 0.32758(16) 0.0253(9) Uani 1 1 d . . .
C14 C -0.1726(6) -0.2395(2) 0.29009(17) 0.0273(10) Uani 1 1 d . . .
C15 C -0.3380(5) -0.1848(3) 0.26719(17) 0.0319(10) Uani 1 1 d . . .
H15 H -0.3653 -0.1038 0.2780 0.038 Uiso 1 1 calc R . .
C16 C -0.4571(6) -0.2459(3) 0.23038(19) 0.0396(12) Uani 1 1 d . . .
H16 H -0.5661 -0.2073 0.2155 0.048 Uiso 1 1 calc R . .
C17 C -0.4202(6) -0.3670(3) 0.21382(18) 0.0407(11) Uani 1 1 d . . .
H17 H -0.5043 -0.4091 0.1879 0.049 Uiso 1 1 calc R . .
C18 C -0.2643(6) -0.4231(3) 0.23506(17) 0.0364(11) Uani 1 1 d . . .
H18 H -0.2420 -0.5047 0.2242 0.044 Uiso 1 1 calc R . .
C19 C -0.1339(5) -0.3617(3) 0.27334(16) 0.0304(10) Uani 1 1 d . . .
C20 C 0.0302(5) -0.4155(3) 0.29370(16) 0.0309(10) Uani 1 1 d . . .
H20 H 0.0544 -0.4967 0.2826 0.037 Uiso 1 1 calc R . .
C21 C 0.1601(5) -0.3544(3) 0.32979(16) 0.0283(10) Uani 1 1 d . . .
C22 C 0.3287(6) -0.4091(3) 0.35039(17) 0.0365(11) Uani 1 1 d . . .
H22 H 0.3552 -0.4899 0.3390 0.044 Uiso 1 1 calc R . .
C23 C 0.4505(6) -0.3482(3) 0.38564(18) 0.0423(11) Uani 1 1 d . . .
H23 H 0.5612 -0.3867 0.3991 0.051 Uiso 1 1 calc R . .
C24 C 0.4152(6) -0.2277(3) 0.4028(2) 0.0444(12) Uani 1 1 d . . .
H24 H 0.5028 -0.1853 0.4274 0.053 Uiso 1 1 calc R . .
C25 C 0.2569(6) -0.1723(3) 0.38452(17) 0.0359(11) Uani 1 1 d . . .
H25 H 0.2349 -0.0915 0.3968 0.043 Uiso 1 1 calc R . .
C26 C 0.1232(5) -0.2318(3) 0.34743(16) 0.0266(10) Uani 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
C1 0.015(3) 0.058(2) 0.048(3) 0.0003(18) -0.005(2) -0.0053(17)
C2 0.024(3) 0.042(2) 0.052(3) -0.0106(18) -0.010(2) -0.0064(16)
C3 0.029(3) 0.062(2) 0.034(3) -0.0122(19) -0.005(2) -0.0011(19)
C4 0.038(3) 0.053(2) 0.044(3) 0.0118(18) -0.017(3) -0.0071(18)
C5 0.024(3) 0.045(2) 0.054(3) -0.0096(18) -0.013(3) 0.0079(17)
Fe1 0.0199(4) 0.0279(2) 0.0338(4) -0.0050(2) -0.0039(3) 0.0000(2)
C6 0.028(3) 0.0322(17) 0.041(3) -0.0028(15) -0.012(2) 0.0038(15)
C7 0.031(3) 0.0289(17) 0.048(3) -0.0056(16) -0.013(2) 0.0043(15)
C8 0.017(3) 0.0389(19) 0.057(3) -0.0213(18) -0.005(2) 0.0039(15)
C9 0.020(3) 0.0380(18) 0.038(3) -0.0070(15) -0.001(2) -0.0029(15)
C10 0.020(3) 0.0280(17) 0.033(3) -0.0027(14) -0.010(2) 0.0017(13)
C11 0.017(2) 0.0294(17) 0.030(2) -0.0006(13) -0.0053(19) -0.0019(13)
C12 0.023(3) 0.0285(17) 0.028(2) 0.0024(13) -0.0049(19) -0.0009(13)
C13 0.025(3) 0.0240(15) 0.027(2) -0.0020(13) 0.0031(19) -0.0008(14)
C14 0.029(3) 0.0220(16) 0.031(3) 0.0038(13) 0.007(2) -0.0046(13)
C15 0.029(3) 0.0307(16) 0.036(3) 0.0025(15) -0.006(2) 0.0023(15)
C16 0.030(3) 0.046(2) 0.042(3) 0.0075(16) -0.011(2) -0.0052(16)
C17 0.038(3) 0.045(2) 0.038(3) -0.0020(16) -0.007(2) -0.0165(18)
C18 0.042(3) 0.0302(17) 0.037(3) -0.0048(15) 0.002(2) -0.0087(16)
C19 0.035(3) 0.0263(16) 0.030(3) -0.0001(13) 0.006(2) -0.0055(15)
C20 0.039(3) 0.0207(15) 0.034(3) 0.0019(13) 0.003(2) 0.0033(15)
C21 0.035(3) 0.0272(16) 0.023(2) 0.0047(13) 0.004(2) 0.0029(15)
C22 0.039(3) 0.0322(18) 0.038(3) 0.0033(15) 0.004(2) 0.0087(16)
C23 0.031(3) 0.056(2) 0.039(3) 0.0049(18) 0.000(2) 0.0151(19)
C24 0.033(3) 0.055(2) 0.044(3) -0.0053(18) -0.010(2) 0.0011(19)
C25 0.035(3) 0.0374(19) 0.035(3) -0.0026(16) -0.005(2) 0.0025(16)
C26 0.030(3) 0.0268(15) 0.024(2) 0.0041(13) 0.002(2) -0.0011(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'