#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:36:00 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100889.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_1100889
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         'C32 H20 Fe'
_chemical_formula_sum            'C32 H20 Fe'
_chemical_formula_weight         460.33
_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                 99.609(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.421(1)
_cell_length_b                   10.868(1)
_cell_length_c                   17.2066(16)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.75
_cell_volume                     2105.8(3)
_diffrn_ambient_temperature      158(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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14350
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.722976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0754
_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)+(0.1183P)²+4.4913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                3284
_reflns_number_total             4127
_reflns_threshold_expression     I>2σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/c
_cod_database_code               1100889
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 0.6204(8) 0.4384(7) 0.2668(4) 0.085(2) Uani 1 1 d . . .
H1 H 0.6942 0.4159 0.2978 0.102 Uiso 1 1 calc R . .
C2 C 0.5460(7) 0.5297(7) 0.2847(4) 0.079(2) Uani 1 1 d . . .
H2 H 0.5594 0.5805 0.3302 0.095 Uiso 1 1 calc R . .
C3 C 0.4486(6) 0.5353(8) 0.2255(5) 0.092(2) Uani 1 1 d . . .
H3 H 0.3840 0.5909 0.2233 0.110 Uiso 1 1 calc R . .
C4 C 0.4609(7) 0.4453(8) 0.1691(5) 0.096(3) Uani 1 1 d . . .
H4 H 0.4061 0.4291 0.1223 0.115 Uiso 1 1 calc R . .
C5 C 0.5682(8) 0.3832(7) 0.1940(4) 0.091(2) Uani 1 1 d . . .
H5 H 0.5999 0.3174 0.1677 0.109 Uiso 1 1 calc R . .
Fe1 Fe 0.59609(6) 0.56551(7) 0.17901(4) 0.0498(3) Uani 1 1 d . . .
C6 C 0.7579(5) 0.6351(6) 0.1678(3) 0.0640(15) Uani 1 1 d . . .
H6 H 0.8324 0.6116 0.1973 0.077 Uiso 1 1 calc R . .
C7 C 0.6832(7) 0.7297(6) 0.1870(4) 0.078(2) Uani 1 1 d . . .
H7 H 0.6988 0.7814 0.2321 0.094 Uiso 1 1 calc R . .
C8 C 0.5833(7) 0.7345(6) 0.1290(4) 0.0751(18) Uani 1 1 d . . .
H8 H 0.5190 0.7903 0.1276 0.090 Uiso 1 1 calc R . .
C9 C 0.5927(5) 0.6437(5) 0.0728(3) 0.0628(14) Uani 1 1 d . . .
H9 H 0.5359 0.6271 0.0270 0.075 Uiso 1 1 calc R . .
C10 C 0.7007(5) 0.5810(5) 0.0956(3) 0.0550(12) Uani 1 1 d . . .
C11 C 0.7468(5) 0.4812(5) 0.0549(3) 0.0625(13) Uani 1 1 d . . .
C12 C 0.7882(5) 0.3976(6) 0.0207(3) 0.0658(14) Uani 1 1 d . . .
C13 C 0.8345(4) 0.2956(5) -0.0165(3) 0.0525(11) Uani 1 1 d . . .
C14 C 0.9304(5) 0.3119(5) -0.0544(3) 0.0543(12) Uani 1 1 d . . .
H14 H 0.9639 0.3917 -0.0560 0.065 Uiso 1 1 calc R . .
C15 C 0.9791(5) 0.2155(5) -0.0900(3) 0.0558(12) Uani 1 1 d . . .
H15 H 1.0449 0.2309 -0.1158 0.067 Uiso 1 1 calc R . .
C16 C 0.9346(4) 0.0954(4) -0.0895(3) 0.0439(10) Uani 1 1 d . . .
C17 C 0.9877(4) -0.0081(5) -0.1270(3) 0.0459(10) Uani 1 1 d . . .
C18 C 1.0831(5) 0.0064(6) -0.1661(3) 0.0605(13) Uani 1 1 d . . .
H18 H 1.1173 0.0856 -0.1688 0.073 Uiso 1 1 calc R . .
C19 C 1.1298(5) -0.0929(7) -0.2015(4) 0.0731(17) Uani 1 1 d . . .
H19 H 1.1939 -0.0790 -0.2292 0.088 Uiso 1 1 calc R . .
C20 C 1.0875(5) -0.2085(6) -0.1982(3) 0.0636(14) Uani 1 1 d . . .
H20 H 1.1226 -0.2748 -0.2221 0.076 Uiso 1 1 calc R . .
C21 C 0.9894(4) -0.2299(5) -0.1584(3) 0.0521(12) Uani 1 1 d . . .
C22 C 0.9423(5) -0.3491(5) -0.1527(3) 0.0615(14) Uani 1 1 d . . .
H22 H 0.9771 -0.4173 -0.1749 0.074 Uiso 1 1 calc R . .
C23 C 0.8476(5) -0.3666(5) -0.1157(4) 0.0651(15) Uani 1 1 d . . .
H23 H 0.8153 -0.4468 -0.1134 0.078 Uiso 1 1 calc R . .
C24 C 0.7968(4) -0.2675(5) -0.0809(3) 0.0564(12) Uani 1 1 d . . .
H24 H 0.7309 -0.2823 -0.0550 0.068 Uiso 1 1 calc R . .
C25 C 0.8403(4) -0.1484(4) -0.0833(3) 0.0432(10) Uani 1 1 d . . .
C26 C 0.7888(4) -0.0452(4) -0.0455(3) 0.0444(10) Uani 1 1 d . . .
C27 C 0.6958(5) -0.0626(5) -0.0046(3) 0.0594(13) Uani 1 1 d . . .
H27 H 0.6644 -0.1430 -0.0012 0.071 Uiso 1 1 calc R . .
C28 C 0.6470(5) 0.0348(6) 0.0320(4) 0.0664(15) Uani 1 1 d . . .
H28 H 0.5844 0.0196 0.0609 0.080 Uiso 1 1 calc R . .
C29 C 0.6888(4) 0.1531(5) 0.0267(3) 0.0576(13) Uani 1 1 d . . .
H29 H 0.6531 0.2196 0.0499 0.069 Uiso 1 1 calc R . .
C30 C 0.7853(4) 0.1746(5) -0.0138(3) 0.0473(10) Uani 1 1 d . . .
C31 C 0.8366(4) 0.0753(4) -0.0502(3) 0.0428(10) Uani 1 1 d . . .
C32 C 0.9389(4) -0.1281(4) -0.1233(2) 0.0427(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'
