#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:36:00 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100888.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_1100888
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 H18 Fe'
_chemical_formula_sum            'C28 H18 Fe'
_chemical_formula_weight         410.27
_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                107.540(6)
_cell_angle_beta                 101.733(7)
_cell_angle_gamma                100.521(6)
_cell_formula_units_Z            2
_cell_length_a                   7.810(5)
_cell_length_b                   9.956(6)
_cell_length_c                   13.205(8)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.128
_cell_measurement_theta_min      2.759
_cell_volume                     925.4(10)
_diffrn_ambient_temperature      163(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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11682
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.747516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 1999'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0374
_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)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2932
_reflns_number_total             3719
_reflns_threshold_expression     I>2σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100888
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
C1 C 0.1980(3) 0.0861(3) 0.3521(2) 0.0340(6) Uani 1 1 d . . .
H1 H 0.1635 0.0377 0.3997 0.041 Uiso 1 1 calc R . .
C2 C 0.1999(3) 0.2331(3) 0.3627(2) 0.0328(6) Uani 1 1 d . . .
H2 H 0.1670 0.3003 0.4187 0.039 Uiso 1 1 calc R . .
C3 C 0.2595(3) 0.2613(3) 0.2749(2) 0.0298(6) Uani 1 1 d . . .
H3 H 0.2736 0.3510 0.2620 0.036 Uiso 1 1 calc R . .
C4 C 0.2943(3) 0.1333(3) 0.2099(2) 0.0275(6) Uani 1 1 d . . .
H4 H 0.3355 0.1220 0.1456 0.033 Uiso 1 1 calc R . .
C5 C 0.2571(3) 0.0247(3) 0.2575(2) 0.0282(6) Uani 1 1 d . . .
H5 H 0.2694 -0.0719 0.2308 0.034 Uiso 1 1 calc R . .
Fe1 Fe 0.45496(4) 0.20244(3) 0.36941(3) 0.02010(12) Uani 1 1 d . . .
C6 C 0.6214(3) 0.1998(3) 0.51043(19) 0.0234(5) Uani 1 1 d . . .
H6 H 0.5857 0.1541 0.5592 0.028 Uiso 1 1 calc R . .
C7 C 0.6244(3) 0.3460(3) 0.5174(2) 0.0267(6) Uani 1 1 d . . .
H7 H 0.5901 0.4146 0.5717 0.032 Uiso 1 1 calc R . .
C8 C 0.6871(3) 0.3719(3) 0.4296(2) 0.0285(6) Uani 1 1 d . . .
H8 H 0.7032 0.4610 0.4158 0.034 Uiso 1 1 calc R . .
C9 C 0.7216(3) 0.2420(2) 0.3660(2) 0.0248(5) Uani 1 1 d . . .
H9 H 0.7632 0.2286 0.3018 0.030 Uiso 1 1 calc R . .
C10 C 0.6823(3) 0.1340(2) 0.41594(18) 0.0205(5) Uani 1 1 d . . .
C11 C 0.6986(3) -0.0135(3) 0.37773(18) 0.0214(5) Uani 1 1 d . . .
C12 C 0.7138(3) -0.1352(3) 0.34459(19) 0.0228(5) Uani 1 1 d . . .
C13 C 0.7384(3) -0.2790(2) 0.29776(19) 0.0222(5) Uani 1 1 d . . .
C14 C 0.9100(3) -0.3035(3) 0.3270(2) 0.0262(5) Uani 1 1 d . . .
H14 H 1.0042 -0.2291 0.3847 0.031 Uiso 1 1 calc R . .
C15 C 0.9443(3) -0.4337(3) 0.2736(2) 0.0255(5) Uani 1 1 d . . .
H15 H 1.0612 -0.4480 0.2957 0.031 Uiso 1 1 calc R . .
C16 C 0.8086(3) -0.5458(2) 0.18692(19) 0.0212(5) Uani 1 1 d . . .
C17 C 0.8432(3) -0.6796(2) 0.1249(2) 0.0243(5) Uani 1 1 d . . .
H17 H 0.9607 -0.6942 0.1432 0.029 Uiso 1 1 calc R . .
C18 C 0.7113(3) -0.7840(2) 0.04151(19) 0.0246(5) Uani 1 1 d . . .
H18 H 0.7394 -0.8695 0.0008 0.029 Uiso 1 1 calc R . .
C19 C 0.5286(3) -0.7703(2) 0.01194(19) 0.0210(5) Uani 1 1 d . . .
C20 C 0.3895(3) -0.8791(3) -0.0730(2) 0.0261(5) Uani 1 1 d . . .
H20 H 0.4150 -0.9654 -0.1147 0.031 Uiso 1 1 calc R . .
C21 C 0.2134(3) -0.8627(3) -0.0976(2) 0.0287(6) Uani 1 1 d . . .
H21 H 0.1199 -0.9393 -0.1541 0.034 Uiso 1 1 calc R . .
C22 C 0.1739(3) -0.7369(3) -0.0410(2) 0.0262(5) Uani 1 1 d . . .
H22 H 0.0538 -0.7270 -0.0591 0.031 Uiso 1 1 calc R . .
C23 C 0.3108(3) -0.6221(2) 0.04419(18) 0.0212(5) Uani 1 1 d . . .
C24 C 0.2769(3) -0.4877(3) 0.10440(19) 0.0235(5) Uani 1 1 d . . .
H24 H 0.1581 -0.4750 0.0876 0.028 Uiso 1 1 calc R . .
C25 C 0.4114(3) -0.3786(3) 0.18487(19) 0.0227(5) Uani 1 1 d . . .
H25 H 0.3847 -0.2905 0.2221 0.027 Uiso 1 1 calc R . .
C26 C 0.5935(3) -0.3928(2) 0.21538(18) 0.0193(5) Uani 1 1 d . . .
C27 C 0.6308(3) -0.5261(2) 0.15896(18) 0.0191(5) Uani 1 1 d . . .
C28 C 0.4892(3) -0.6400(2) 0.07191(18) 0.0198(5) 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'
