#------------------------------------------------------------------------------
#$Date: 2016-01-25 10:05:45 +0000 (Mon, 25 Jan 2016) $
#$Revision: 175011 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100890.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_1100890
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 H20 Fe'
_chemical_formula_sum            'C26 H20 Fe'
_chemical_formula_weight         388.27
_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                101.449(5)
_cell_angle_beta                 100.901(4)
_cell_angle_gamma                95.453(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7278(4)
_cell_length_b                   10.5188(9)
_cell_length_c                   12.0885(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     936.69(11)
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5507
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.613
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.607
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+1.1862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3841
_reflns_number_total             4528
_reflns_threshold_expression     I>2\s(I)
_cod_cif_authors_sg_H-M          P-1
_cod_database_code               1100890
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
C11 C -0.0587(3) 0.16573(18) 0.94447(16) 0.0459(4) Uani 1 1 d . . .
H11 H 0.035(3) 0.136(2) 0.994(2) 0.060(6) Uiso 1 1 d . . .
C12 C -0.1588(3) 0.24284(19) 0.99632(17) 0.0471(4) Uani 1 1 d . . .
H12 H -0.252(3) 0.273(2) 0.950(2) 0.064(7) Uiso 1 1 d . . .
C13 C -0.1327(2) 0.28406(17) 1.12377(16) 0.0425(4) Uani 1 1 d . . .
C14 C -0.2690(2) 0.24532(16) 1.17799(16) 0.0417(4) Uani 1 1 d . . .
C15 C -0.4334(3) 0.1689(2) 1.11467(19) 0.0516(4) Uani 1 1 d . . .
H15 H -0.4533 0.1444 1.0346 0.062 Uiso 1 1 calc R . .
C16 C -0.5612(3) 0.1314(2) 1.1692(2) 0.0607(5) Uani 1 1 d . . .
H16 H -0.6677 0.0826 1.1260 0.073 Uiso 1 1 calc R . .
C17 C -0.5347(3) 0.1655(2) 1.2905(2) 0.0624(5) Uani 1 1 d . . .
H17 H -0.6238 0.1396 1.3267 0.075 Uiso 1 1 calc R . .
C18 C -0.3801(3) 0.2357(2) 1.35433(19) 0.0553(5) Uani 1 1 d . . .
H18 H -0.3641 0.2575 1.4343 0.066 Uiso 1 1 calc R . .
C19 C -0.2409(2) 0.27716(17) 1.30154(16) 0.0444(4) Uani 1 1 d . . .
C20 C -0.0781(3) 0.34467(18) 1.36639(17) 0.0478(4) Uani 1 1 d . . .
H20 H -0.0592 0.3630 1.4466 0.057 Uiso 1 1 calc R . .
C21 C 0.0568(2) 0.38539(18) 1.31481(17) 0.0464(4) Uani 1 1 d . . .
C22 C 0.2229(3) 0.4566(2) 1.3815(2) 0.0574(5) Uani 1 1 d . . .
H22 H 0.2435 0.4730 1.4617 0.069 Uiso 1 1 calc R . .
C23 C 0.3500(3) 0.5002(2) 1.3306(2) 0.0653(6) Uani 1 1 d . . .
H23 H 0.4575 0.5456 1.3756 0.078 Uiso 1 1 calc R . .
C24 C 0.3206(3) 0.4774(2) 1.2091(2) 0.0657(6) Uani 1 1 d . . .
H24 H 0.4081 0.5098 1.1747 0.079 Uiso 1 1 calc R . .
C25 C 0.1657(3) 0.4085(2) 1.1415(2) 0.0559(5) Uani 1 1 d . . .
H25 H 0.1492 0.3945 1.0615 0.067 Uiso 1 1 calc R . .
C26 C 0.0283(2) 0.35755(17) 1.19104(16) 0.0437(4) Uani 1 1 d . . .
C6 C -0.0089(3) 0.00774(18) 0.76653(18) 0.0489(4) Uani 1 1 d . A .
H6 H 0.0528 -0.0483 0.8047 0.059 Uiso 1 1 calc R . .
C7 C -0.0512(3) -0.0042(2) 0.64574(19) 0.0568(5) Uani 1 1 d . A .
H7 H -0.0228 -0.0694 0.5907 0.068 Uiso 1 1 calc R . .
C8 C -0.1439(3) 0.1001(2) 0.62337(18) 0.0570(5) Uani 1 1 d . A .
H8 H -0.1872 0.1155 0.5508 0.068 Uiso 1 1 calc R . .
C9 C -0.1599(2) 0.1774(2) 0.73017(17) 0.0497(4) Uani 1 1 d . A .
H9 H -0.2151 0.2525 0.7397 0.060 Uiso 1 1 calc R . .
C10 C -0.0769(2) 0.12044(17) 0.82038(16) 0.0429(4) Uani 1 1 d . A .
Fe1 Fe 0.10239(3) 0.17043(3) 0.72621(2) 0.04557(10) Uani 1 1 d . . .
C1 C 0.376(2) 0.1843(17) 0.7812(13) 0.057(2) Uani 0.568(17) 1 d PU A -1
H1 H 0.4399 0.1328 0.8235 0.069 Uiso 0.568(17) 1 calc PR A -1
C2 C 0.3317(11) 0.1620(10) 0.6569(8) 0.0599(17) Uani 0.568(17) 1 d PU A -1
H2 H 0.3565 0.0928 0.6039 0.072 Uiso 0.568(17) 1 calc PR A -1
C3 C 0.2438(10) 0.2666(15) 0.6333(12) 0.070(3) Uani 0.568(17) 1 d PU A -1
H3 H 0.2004 0.2806 0.5602 0.084 Uiso 0.568(17) 1 calc PR A -1
C4 C 0.2317(11) 0.3471(9) 0.7380(15) 0.077(4) Uani 0.568(17) 1 d PU A -1
H4 H 0.1809 0.4242 0.7482 0.093 Uiso 0.568(17) 1 calc PR A -1
C5 C 0.3120(14) 0.2871(14) 0.8241(9) 0.080(3) Uani 0.568(17) 1 d PU A -1
H5 H 0.3186 0.3178 0.9027 0.096 Uiso 0.568(17) 1 calc PR A -1
C1A C 0.364(3) 0.176(2) 0.7555(19) 0.077(6) Uani 0.432(17) 1 d PU A -2
H1A H 0.4148 0.1004 0.7613 0.092 Uiso 0.432(17) 1 calc PR A -2
C2A C 0.3063(19) 0.2228(19) 0.6577(12) 0.076(5) Uani 0.432(17) 1 d PU A -2
H2A H 0.3245 0.1867 0.5848 0.092 Uiso 0.432(17) 1 calc PR A -2
C3A C 0.218(2) 0.3311(19) 0.6823(13) 0.070(4) Uani 0.432(17) 1 d PU A -2
H3A H 0.1595 0.3730 0.6282 0.084 Uiso 0.432(17) 1 calc PR A -2
C4A C 0.2309(11) 0.3656(9) 0.7999(10) 0.059(2) Uani 0.432(17) 1 d PU A -2
H4A H 0.1848 0.4363 0.8377 0.071 Uiso 0.432(17) 1 calc PR A -2
C5A C 0.3216(11) 0.2807(9) 0.8533(10) 0.047(2) Uani 0.432(17) 1 d PRU A -2
H5A H 0.3518 0.2850 0.9323 0.056 Uiso 0.432(17) 1 calc PR A -2
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
C11 0.0480(10) 0.0440(9) 0.0474(9) 0.0136(7) 0.0123(8) 0.0039(7)
C12 0.0439(9) 0.0486(10) 0.0474(10) 0.0100(8) 0.0074(8) 0.0051(8)
C13 0.0427(9) 0.0380(8) 0.0470(9) 0.0077(7) 0.0108(7) 0.0070(7)
C14 0.0393(8) 0.0368(8) 0.0491(9) 0.0088(7) 0.0091(7) 0.0067(7)
C15 0.0431(9) 0.0513(10) 0.0565(11) 0.0101(8) 0.0057(8) 0.0012(8)
C16 0.0409(10) 0.0592(12) 0.0789(15) 0.0167(11) 0.0084(10) -0.0028(9)
C17 0.0502(11) 0.0625(13) 0.0806(15) 0.0224(11) 0.0258(11) 0.0013(9)
C18 0.0567(11) 0.0561(11) 0.0592(12) 0.0172(9) 0.0221(9) 0.0090(9)
C19 0.0450(9) 0.0405(8) 0.0496(10) 0.0112(7) 0.0125(7) 0.0083(7)
C20 0.0510(10) 0.0455(9) 0.0447(9) 0.0067(7) 0.0088(8) 0.0060(8)
C21 0.0429(9) 0.0399(9) 0.0536(10) 0.0065(7) 0.0071(8) 0.0065(7)
C22 0.0488(11) 0.0519(11) 0.0632(12) 0.0056(9) 0.0009(9) 0.0027(9)
C23 0.0450(11) 0.0560(12) 0.0838(16) 0.0050(11) 0.0035(10) -0.0061(9)
C24 0.0498(11) 0.0525(12) 0.0943(18) 0.0120(11) 0.0251(11) -0.0063(9)
C25 0.0542(11) 0.0487(10) 0.0655(12) 0.0103(9) 0.0208(10) -0.0005(9)
C26 0.0415(9) 0.0373(8) 0.0523(10) 0.0073(7) 0.0124(7) 0.0054(7)
C6 0.0530(10) 0.0428(9) 0.0572(11) 0.0158(8) 0.0233(9) 0.0045(8)
C7 0.0588(12) 0.0551(11) 0.0562(11) 0.0039(9) 0.0260(9) -0.0032(9)
C8 0.0439(10) 0.0792(14) 0.0473(10) 0.0163(10) 0.0101(8) 0.0004(9)
C9 0.0383(9) 0.0572(11) 0.0555(11) 0.0169(9) 0.0102(8) 0.0069(8)
C10 0.0396(8) 0.0427(9) 0.0482(9) 0.0126(7) 0.0136(7) 0.0012(7)
Fe1 0.03639(15) 0.05029(17) 0.05472(17) 0.02321(12) 0.01095(11) 0.00229(10)
C1 0.033(3) 0.082(6) 0.052(3) 0.020(3) -0.002(2) -0.002(3)
C2 0.041(2) 0.077(4) 0.061(4) 0.011(4) 0.019(2) -0.002(3)
C3 0.046(3) 0.089(7) 0.082(6) 0.050(5) 0.008(3) -0.009(4)
C4 0.055(4) 0.045(3) 0.131(13) 0.015(8) 0.027(8) -0.002(3)
C5 0.066(5) 0.110(7) 0.050(4) -0.003(4) 0.019(3) -0.029(5)
C1A 0.038(5) 0.064(6) 0.119(17) 0.000(8) 0.012(8) 0.012(4)
C2A 0.059(7) 0.094(11) 0.071(7) -0.002(8) 0.034(5) -0.019(8)
C3A 0.070(5) 0.069(8) 0.071(8) 0.038(8) 0.003(6) -0.018(5)
C4A 0.043(3) 0.046(3) 0.085(7) 0.014(4) 0.010(4) 0.000(2)
C5A 0.035(3) 0.055(4) 0.049(5) 0.015(3) 0.005(3) 0.000(2)
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'