#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:36:00 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100891.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_1100891
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         'C28 H20 Fe'
_chemical_formula_sum            'C28 H20 Fe'
_chemical_formula_weight         412.29
_chemical_name_systematic
;
(E)-1-ferrocenyl-2-(1-pyrenyl) ethene
;
_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                 110.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.12(3)
_cell_length_b                   7.379(9)
_cell_length_c                   14.89(3)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.72
_cell_volume                     1966(5)
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23370
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.845189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                2081
_reflns_number_total             4001
_reflns_threshold_expression     I>2σ(I)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1100891
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 0.47603(17) 0.8951(4) 0.7826(2) 0.0460(8) Uani 1 1 d . . .
H1 H 0.5126 0.8191 0.7722 0.055 Uiso 1 1 calc R . .
C2 C 0.48342(17) 0.9905(4) 0.8678(2) 0.0482(8) Uani 1 1 d . . .
H2 H 0.5264 0.9914 0.9247 0.058 Uiso 1 1 calc R . .
C3 C 0.41642(19) 1.0836(4) 0.8538(2) 0.0538(9) Uani 1 1 d . . .
H3 H 0.4060 1.1573 0.8998 0.065 Uiso 1 1 calc R . .
C4 C 0.36763(18) 1.0493(4) 0.7603(2) 0.0548(9) Uani 1 1 d . . .
H4 H 0.3184 1.0958 0.7319 0.066 Uiso 1 1 calc R . .
C5 C 0.40428(19) 0.9337(4) 0.7156(2) 0.0514(9) Uani 1 1 d . . .
H5 H 0.3842 0.8895 0.6517 0.062 Uiso 1 1 calc R . .
Fe1 Fe 0.39580(2) 0.81332(5) 0.83414(3) 0.03032(12) Uani 1 1 d . . .
C6 C 0.41067(14) 0.5420(3) 0.85998(19) 0.0345(7) Uani 1 1 d . . .
H6 H 0.4493 0.4697 0.8524 0.041 Uiso 1 1 calc R . .
C7 C 0.41370(14) 0.6338(3) 0.94409(19) 0.0334(7) Uani 1 1 d . . .
H7 H 0.4549 0.6340 1.0030 0.040 Uiso 1 1 calc R . .
C8 C 0.34496(14) 0.7260(3) 0.92630(19) 0.0354(7) Uani 1 1 d . . .
H8 H 0.3321 0.7981 0.9710 0.043 Uiso 1 1 calc R . .
C9 C 0.29906(13) 0.6917(3) 0.83035(19) 0.0342(6) Uani 1 1 d . . .
H9 H 0.2499 0.7373 0.7994 0.041 Uiso 1 1 calc R . .
C10 C 0.33874(13) 0.5770(3) 0.78740(19) 0.0288(6) Uani 1 1 d . . .
C11 C 0.31499(14) 0.5140(3) 0.68919(19) 0.0310(7) Uani 1 1 d . . .
H11 H 0.3498 0.4434 0.6718 0.037 Uiso 1 1 calc R . .
C12 C 0.24877(14) 0.5454(3) 0.62043(19) 0.0335(7) Uani 1 1 d . . .
H12 H 0.2135 0.6132 0.6383 0.040 Uiso 1 1 calc R . .
C13 C 0.22527(14) 0.4855(3) 0.52025(19) 0.0317(7) Uani 1 1 d . . .
C14 C 0.24930(14) 0.3173(4) 0.4973(2) 0.0396(7) Uani 1 1 d . . .
H14 H 0.2797 0.2416 0.5476 0.047 Uiso 1 1 calc R . .
C15 C 0.22978(15) 0.2597(4) 0.4036(2) 0.0448(8) Uani 1 1 d . . .
H15 H 0.2482 0.1468 0.3907 0.054 Uiso 1 1 calc R . .
C16 C 0.18381(14) 0.3629(4) 0.3275(2) 0.0370(7) Uani 1 1 d . . .
C17 C 0.16191(15) 0.3073(4) 0.2295(2) 0.0482(8) Uani 1 1 d . . .
H17 H 0.1791 0.1938 0.2153 0.058 Uiso 1 1 calc R . .
C18 C 0.11794(16) 0.4093(5) 0.1566(2) 0.0528(9) Uani 1 1 d . . .
H18 H 0.1045 0.3663 0.0926 0.063 Uiso 1 1 calc R . .
C19 C 0.09101(14) 0.5832(4) 0.1745(2) 0.0421(8) Uani 1 1 d . . .
C20 C 0.04480(15) 0.6926(5) 0.1008(2) 0.0534(9) Uani 1 1 d . . .
H20 H 0.0299 0.6521 0.0362 0.064 Uiso 1 1 calc R . .
C21 C 0.02045(16) 0.8602(5) 0.1209(2) 0.0572(10) Uani 1 1 d . . .
H21 H -0.0116 0.9320 0.0701 0.069 Uiso 1 1 calc R . .
C22 C 0.04236(15) 0.9227(4) 0.2137(2) 0.0506(8) Uani 1 1 d . . .
H22 H 0.0263 1.0389 0.2261 0.061 Uiso 1 1 calc R . .
C23 C 0.08794(13) 0.8178(4) 0.29012(19) 0.0365(7) Uani 1 1 d . . .
C24 C 0.11216(14) 0.8773(4) 0.3870(2) 0.0413(8) Uani 1 1 d . . .
H24 H 0.0975 0.9941 0.4006 0.050 Uiso 1 1 calc R . .
C25 C 0.15535(14) 0.7735(4) 0.4606(2) 0.0373(7) Uani 1 1 d . . .
H25 H 0.1704 0.8195 0.5242 0.045 Uiso 1 1 calc R . .
C26 C 0.17904(13) 0.5946(4) 0.44466(19) 0.0292(6) Uani 1 1 d . . .
C27 C 0.15775(13) 0.5336(4) 0.34842(19) 0.0313(7) Uani 1 1 d . . .
C28 C 0.11207(13) 0.6432(3) 0.2708(2) 0.0332(7) 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'
