#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:36:00 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100890.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_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 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/[σ²(Fo²)+(0.0852P)²+1.1862P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_original_sg_symbol_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_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'
