#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:36:00 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209832 $
#$URL: file:///home/coder/svn-repositories/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_coden_ASTM              ORGND7
_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/[σ²(Fo²)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/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_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'
