#------------------------------------------------------------------------------
#$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100889.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
'Hudson R.D.A'
'Gallagher, J.'
'Jennings, S.'
'McAdam C. John'
'Manning Anthony R.'
'Robinson, Brian H.'
'Simpson, Jim'
_publ_section_title
;
Synthesis and structure of  ethenyl and ethynyl ferrocene
polyaromatic dyads.
;
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.1183P)^2^+4.4913P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_[local]_cod_cif_authors_sg_H-M  P21/c
_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_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_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
C1 0.113(6) 0.085(5) 0.057(4) 0.010(3) 0.015(4) -0.029(4)
C2 0.091(5) 0.105(5) 0.048(3) -0.014(3) 0.031(3) -0.039(4)
C3 0.065(4) 0.131(6) 0.091(5) -0.024(5) 0.047(4) -0.034(4)
C4 0.081(5) 0.133(7) 0.078(4) -0.034(4) 0.031(4) -0.072(5)
C5 0.128(7) 0.073(4) 0.083(5) -0.013(4) 0.048(5) -0.050(4)
Fe1 0.0527(4) 0.0598(5) 0.0397(4) -0.0109(3) 0.0159(3) -0.0186(3)
C6 0.063(3) 0.074(4) 0.060(3) -0.011(3) 0.025(3) -0.028(3)
C7 0.106(5) 0.068(4) 0.072(4) -0.022(3) 0.047(4) -0.042(4)
C8 0.097(5) 0.059(3) 0.079(4) 0.000(3) 0.045(4) 0.007(3)
C9 0.075(4) 0.069(3) 0.049(3) 0.005(3) 0.026(3) 0.008(3)
C10 0.066(3) 0.054(3) 0.050(3) 0.001(2) 0.026(2) -0.008(2)
C11 0.074(4) 0.060(3) 0.056(3) -0.001(3) 0.016(3) -0.002(3)
C12 0.071(4) 0.069(3) 0.056(3) -0.002(3) 0.009(3) 0.003(3)
C13 0.056(3) 0.053(3) 0.045(3) -0.002(2) 0.000(2) 0.007(2)
C14 0.061(3) 0.044(3) 0.057(3) 0.007(2) 0.009(2) -0.005(2)
C15 0.055(3) 0.058(3) 0.056(3) 0.005(2) 0.012(2) -0.004(2)
C16 0.046(2) 0.046(2) 0.036(2) 0.0046(18) -0.0034(18) -0.0035(19)
C17 0.040(2) 0.060(3) 0.036(2) 0.008(2) 0.0011(17) 0.003(2)
C18 0.057(3) 0.071(4) 0.056(3) 0.015(3) 0.016(2) 0.002(3)
C19 0.058(3) 0.103(5) 0.064(4) 0.014(3) 0.025(3) 0.021(3)
C20 0.062(3) 0.075(4) 0.053(3) 0.001(3) 0.011(2) 0.021(3)
C21 0.046(2) 0.067(3) 0.039(2) -0.005(2) -0.0017(19) 0.012(2)
C22 0.059(3) 0.059(3) 0.060(3) -0.018(3) -0.006(2) 0.014(2)
C23 0.064(3) 0.049(3) 0.076(4) -0.010(3) -0.006(3) -0.005(2)
C24 0.048(3) 0.057(3) 0.063(3) -0.004(2) 0.005(2) -0.012(2)
C25 0.038(2) 0.051(3) 0.039(2) -0.0050(19) 0.0006(17) -0.0006(18)
C26 0.040(2) 0.052(3) 0.038(2) -0.0051(19) -0.0012(18) -0.0054(18)
C27 0.053(3) 0.065(3) 0.063(3) -0.015(3) 0.018(2) -0.014(2)
C28 0.049(3) 0.085(4) 0.070(4) -0.017(3) 0.023(3) -0.014(3)
C29 0.046(3) 0.070(3) 0.057(3) -0.014(3) 0.009(2) 0.004(2)
C30 0.044(2) 0.055(3) 0.039(2) -0.003(2) -0.0028(18) -0.002(2)
C31 0.037(2) 0.053(3) 0.035(2) -0.0020(19) -0.0034(17) 0.0025(19)
C32 0.039(2) 0.055(3) 0.031(2) 0.0001(18) -0.0032(16) 0.0019(19)
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'