#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208098.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_7208098
loop_
_publ_author_name
'McAdam, C. John'
'Cameron, Scott A.'
'Hanton, Lyall R.'
'Manning, Anthony R.'
'Moratti, Stephen C.'
'Simpson, Jim'
_publ_section_title
;
 Probing CH-π(alkyne) interactions in a series of ethynylferrocenes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4369
_journal_paper_doi               10.1039/c2ce25267h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34 H24 Fe2'
_chemical_formula_sum            'C34 H24 Fe2'
_chemical_formula_weight         544.23
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.589(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9234(9)
_cell_length_b                   10.2150(8)
_cell_length_c                   11.2637(9)
_cell_measurement_reflns_used    1497
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.78
_cell_volume                     1176.55(17)
_computing_cell_refinement       'APEX2 and SAINT (Bruker 2009)'
_computing_data_collection       'APEX2 (Bruker 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL-97, enCIFer (Allen et al., 2004), PLATON (Spek, 2009),
PublCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008) & TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008) & TITAN (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8316
_diffrn_reflns_theta_full        20.60
_diffrn_reflns_theta_max         20.60
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+1.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                996
_reflns_number_total             1184
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2ce25267h.txt
_cod_data_source_block           jm95a_IIa
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1176.55(16)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7208098
#BEGIN Tags that were not found in dictionaries:
_iucr_geom_hbonds_special_details
;
Cg2 & Cg3 are the centroids of the C6...C10; & C31...C34, C39, C40 rings
respectively. Cg4 is the centroid of the C11/tbC12 bond.
;
#END Tags that were not found in dictionaries
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
C6 C 0.0997(3) 0.2571(4) 0.2381(3) 0.0212(10) Uani 1 1 d .
H6 H 0.1218 0.2365 0.1659 0.025 Uiso 1 1 calc R
C7 C -0.0017(4) 0.1984(4) 0.2712(4) 0.0216(10) Uani 1 1 d .
H7 H -0.0591 0.1311 0.2256 0.026 Uiso 1 1 calc R
C8 C -0.0018(4) 0.2581(4) 0.3839(4) 0.0229(10) Uani 1 1 d .
H8 H -0.0601 0.2385 0.4273 0.027 Uiso 1 1 calc R
C9 C 0.0997(4) 0.3520(3) 0.4215(4) 0.0196(10) Uani 1 1 d .
H9 H 0.1221 0.4060 0.4947 0.023 Uiso 1 1 calc R
C10 C 0.1617(4) 0.3515(3) 0.3312(4) 0.0206(10) Uani 1 1 d .
H10 H 0.2331 0.4054 0.3327 0.025 Uiso 1 1 calc R
Fe1 Fe 0.17396(5) 0.16994(5) 0.41088(5) 0.0158(2) Uani 1 1 d .
C1 C 0.2967(3) 0.0277(3) 0.3927(3) 0.0166(9) Uani 1 1 d .
C2 C 0.1948(3) -0.0275(3) 0.4287(3) 0.0170(9) Uani 1 1 d .
H2 H 0.1323 -0.0904 0.3821 0.020 Uiso 1 1 calc R
C3 C 0.2036(4) 0.0286(3) 0.5461(3) 0.0221(10) Uani 1 1 d .
H3 H 0.1482 0.0094 0.5926 0.027 Uiso 1 1 calc R
C4 C 0.3091(4) 0.1180(4) 0.5824(3) 0.0216(10) Uani 1 1 d .
H4 H 0.3365 0.1694 0.6575 0.026 Uiso 1 1 calc R
C5 C 0.3666(4) 0.1179(4) 0.4886(4) 0.0205(10) Uani 1 1 d .
H5 H 0.4393 0.1692 0.4892 0.025 Uiso 1 1 calc R
C11 C 0.3245(3) -0.0016(4) 0.2803(4) 0.0184(9) Uani 1 1 d .
C12 C 0.3521(3) -0.0279(3) 0.1893(4) 0.0192(10) Uani 1 1 d .
C31 C 0.3845(3) -0.0576(3) 0.0788(3) 0.0162(9) Uani 1 1 d .
C32 C 0.3150(4) -0.1498(3) -0.0069(3) 0.0183(10) Uani 1 1 d .
H32 H 0.2484 -0.1981 0.0095 0.022 Uiso 1 1 calc R
C33 C 0.3407(3) -0.1737(3) -0.1181(3) 0.0169(9) Uani 1 1 d .
H33 H 0.2906 -0.2370 -0.1770 0.020 Uiso 1 1 calc R
C34 C 0.4372(3) -0.1068(3) -0.1426(3) 0.0155(9) Uani 1 1 d .
H34 H 0.4536 -0.1239 -0.2185 0.019 Uiso 1 1 calc R
C40 C 0.4874(3) 0.0130(3) 0.0568(3) 0.0130(9) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 C6 C7 108.0(3) . .
C10 C6 Fe1 70.2(2) . .
C7 C6 Fe1 69.4(2) . .
C10 C6 H6 126.0 . .
C7 C6 H6 126.0 . .
Fe1 C6 H6 125.9 . .
C8 C7 C6 107.6(3) . .
C8 C7 Fe1 70.3(2) . .
C6 C7 Fe1 69.6(2) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
Fe1 C7 H7 125.4 . .
C7 C8 C9 108.3(3) . .
C7 C8 Fe1 69.2(2) . .
C9 C8 Fe1 70.0(2) . .
C7 C8 H8 125.8 . .
C9 C8 H8 125.8 . .
Fe1 C8 H8 126.5 . .
C10 C9 C8 107.9(3) . .
C10 C9 Fe1 69.7(2) . .
C8 C9 Fe1 69.6(2) . .
C10 C9 H9 126.1 . .
C8 C9 H9 126.1 . .
Fe1 C9 H9 126.2 . .
C9 C10 C6 108.3(3) . .
C9 C10 Fe1 70.1(2) . .
C6 C10 Fe1 69.3(2) . .
C9 C10 H10 125.9 . .
C6 C10 H10 125.9 . .
Fe1 C10 H10 126.3 . .
C7 Fe1 C6 40.92(14) . .
C7 Fe1 C2 105.15(15) . .
C6 Fe1 C2 121.53(15) . .
C7 Fe1 C1 120.07(15) . .
C6 Fe1 C1 105.78(15) . .
C2 Fe1 C1 41.11(14) . .
C7 Fe1 C3 122.60(15) . .
C6 Fe1 C3 158.48(15) . .
C2 Fe1 C3 40.60(14) . .
C1 Fe1 C3 68.44(15) . .
C7 Fe1 C10 68.37(15) . .
C6 Fe1 C10 40.48(14) . .
C2 Fe1 C10 158.73(15) . .
C1 Fe1 C10 123.19(15) . .
C3 Fe1 C10 159.81(15) . .
C7 Fe1 C8 40.46(14) . .
C6 Fe1 C8 68.08(15) . .
C2 Fe1 C8 121.23(15) . .
C1 Fe1 C8 156.47(15) . .
C3 Fe1 C8 108.48(15) . .
C10 Fe1 C8 67.78(15) . .
C7 Fe1 C4 160.14(16) . .
C6 Fe1 C4 158.52(15) . .
C2 Fe1 C4 68.33(14) . .
C1 Fe1 C4 68.15(15) . .
C3 Fe1 C4 40.46(14) . .
C10 Fe1 C4 124.34(15) . .
C8 Fe1 C4 125.62(15) . .
C7 Fe1 C9 68.25(15) . .
C6 Fe1 C9 67.97(15) . .
C2 Fe1 C9 158.14(15) . .
C1 Fe1 C9 160.36(15) . .
C3 Fe1 C9 124.14(15) . .
C10 Fe1 C9 40.16(14) . .
C8 Fe1 C9 40.42(14) . .
C4 Fe1 C9 110.44(15) . .
C7 Fe1 C5 156.82(15) . .
C6 Fe1 C5 121.88(15) . .
C2 Fe1 C5 68.73(14) . .
C1 Fe1 C5 40.76(14) . .
C3 Fe1 C5 68.11(15) . .
C10 Fe1 C5 108.81(15) . .
C8 Fe1 C5 161.70(15) . .
C4 Fe1 C5 40.22(14) . .
C9 Fe1 C5 125.42(15) . .
C2 C1 C11 126.7(3) . .
C2 C1 C5 107.7(3) . .
C11 C1 C5 125.6(3) . .
C2 C1 Fe1 69.28(19) . .
C11 C1 Fe1 126.1(3) . .
C5 C1 Fe1 70.0(2) . .
C3 C2 C1 107.6(3) . .
C3 C2 Fe1 70.0(2) . .
C1 C2 Fe1 69.61(19) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
Fe1 C2 H2 125.7 . .
C2 C3 C4 108.3(3) . .
C2 C3 Fe1 69.4(2) . .
C4 C3 Fe1 70.0(2) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
Fe1 C3 H3 126.4 . .
C3 C4 C5 108.5(3) . .
C3 C4 Fe1 69.5(2) . .
C5 C4 Fe1 69.8(2) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 126.4 . .
C4 C5 C1 108.0(3) . .
C4 C5 Fe1 70.0(2) . .
C1 C5 Fe1 69.3(2) . .
C4 C5 H5 126.0 . .
C1 C5 H5 126.0 . .
Fe1 C5 H5 126.3 . .
C12 C11 C1 177.6(4) . .
C11 C12 C31 179.1(4) . .
C32 C31 C40 119.9(3) . .
C32 C31 C12 120.7(3) . .
C40 C31 C12 119.4(3) . .
C31 C32 C33 121.0(3) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 120.4(3) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C40 120.8(3) . 3_655
C33 C34 H34 119.6 . .
C40 C34 H34 119.6 3_655 .
C34 C40 C31 122.2(3) 3_655 .
C34 C40 C40 119.5(4) 3_655 3_655
C31 C40 C40 118.3(4) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 C10 1.410(5) .
C6 C7 1.420(5) .
C6 Fe1 2.032(4) .
C6 H6 0.9500 .
C7 C8 1.409(5) .
C7 Fe1 2.030(4) .
C7 H7 0.9500 .
C8 C9 1.414(5) .
C8 Fe1 2.044(4) .
C8 H8 0.9500 .
C9 C10 1.405(5) .
C9 Fe1 2.049(3) .
C9 H9 0.9500 .
C10 Fe1 2.044(3) .
C10 H10 0.9500 .
Fe1 C2 2.031(3) .
Fe1 C1 2.036(3) .
Fe1 C3 2.040(4) .
Fe1 C4 2.046(4) .
Fe1 C5 2.044(4) .
C1 C2 1.428(5) .
C1 C11 1.434(6) .
C1 C5 1.421(5) .
C2 C3 1.413(5) .
C2 H2 0.9500 .
C3 C4 1.413(5) .
C3 H3 0.9500 .
C4 C5 1.406(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C11 C12 1.196(5) .
C12 C31 1.441(6) .
C31 C32 1.370(5) .
C31 C40 1.428(5) .
C32 C33 1.398(5) .
C32 H32 0.9500 .
C33 C34 1.363(5) .
C33 H33 0.9500 .
C34 C40 1.404(5) 3_655
C34 H34 0.9500 .
C40 C34 1.404(5) 3_655
C40 C40 1.426(7) 3_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Cg2 0.95 2.93 xxxx(x) xxx x_xxx
C5 H5 Cg3 0.95 2.96 xxxx(x) xxx x_xxx
C10 H10 Cg3 0.95 2.71 xxxx(x) xxx x_xxx
