#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003701.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_7003701
loop_
_publ_author_name
'Venkatasubbaiah, Krishnan'
'Pakkirisamy, Thilagar'
'Lalancette, Roger A.'
'Jäkle, Frieder'
_publ_section_title
;
 Tuning the electronic structure of diboradiferrocenes
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4507
_journal_page_last               4513
_journal_paper_doi               10.1039/b718789k
_journal_year                    2008
_chemical_formula_moiety         'C32 H16 B2 F10 Fe2'
_chemical_formula_sum            'C32 H16 B2 F10 Fe2'
_chemical_formula_weight         723.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.329(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7946(2)
_cell_length_b                   7.0879(1)
_cell_length_c                   18.0370(2)
_cell_measurement_reflns_used    7725
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.64
_cell_measurement_theta_min      4.26
_cell_volume                     2652.09(7)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13082
_diffrn_reflns_theta_full        67.89
_diffrn_reflns_theta_max         67.89
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    9.645
_exptl_absorpt_correction_T_max  0.4168
_exptl_absorpt_correction_T_min  0.1882
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'RECTANGULAR BLOCK'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+1.7194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                2210
_reflns_number_total             2400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718789k.txt
_cod_data_source_block           3Pf2
_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_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 1.068761(13) 0.83843(4) 0.440030(19) 0.01311(12) Uani 1 1 d . . .
F1 F 0.83934(5) 0.73533(18) 0.33231(8) 0.0230(3) Uani 1 1 d . . .
F2 F 0.73687(6) 0.7572(2) 0.17659(8) 0.0283(3) Uani 1 1 d . . .
F3 F 0.72069(5) 1.0591(2) 0.07542(8) 0.0279(3) Uani 1 1 d . . .
F4 F 0.80895(7) 1.34455(18) 0.13348(9) 0.0306(3) Uani 1 1 d . . .
F5 F 0.91394(6) 1.31984(17) 0.28723(8) 0.0252(3) Uani 1 1 d . . .
B1 B 0.94200(10) 1.0134(3) 0.40985(14) 0.0138(4) Uani 1 1 d . . .
C1 C 0.98323(9) 0.8336(3) 0.44152(13) 0.0151(4) Uani 1 1 d . . .
C2 C 0.98715(9) 0.6744(3) 0.39512(13) 0.0173(4) Uani 1 1 d . . .
H2 H 0.9567 0.6465 0.3339 0.021 Uiso 1 1 calc R . .
C3 C 1.04208(10) 0.5660(3) 0.44936(14) 0.0182(4) Uani 1 1 d . . .
H3 H 1.0568 0.4490 0.4329 0.022 Uiso 1 1 calc R . .
C4 C 1.07330(10) 0.6532(3) 0.53060(14) 0.0173(4) Uani 1 1 d . . .
H4 H 1.1137 0.6076 0.5811 0.021 Uiso 1 1 calc R . .
C5 C 1.03801(9) 0.8197(3) 0.52771(13) 0.0154(4) Uani 1 1 d . . .
C6 C 1.13668(11) 0.8052(3) 0.40261(17) 0.0275(5) Uani 1 1 d . . .
H6 H 1.1547 0.6826 0.3962 0.033 Uiso 1 1 calc R . .
C7 C 1.16182(10) 0.9169(4) 0.47723(15) 0.0256(5) Uani 1 1 d . . .
H7 H 1.2005 0.8861 0.5330 0.031 Uiso 1 1 calc R . .
C8 C 1.12234(10) 1.0797(3) 0.45956(14) 0.0227(5) Uani 1 1 d . . .
H8 H 1.1284 1.1832 0.5005 0.027 Uiso 1 1 calc R . .
C9 C 1.07264(10) 1.0688(3) 0.37324(14) 0.0218(5) Uani 1 1 d . . .
H9 H 1.0375 1.1633 0.3428 0.026 Uiso 1 1 calc R . .
C10 C 1.08138(11) 0.8994(3) 0.33828(15) 0.0245(5) Uani 1 1 d . . .
H10 H 1.0536 0.8540 0.2787 0.029 Uiso 1 1 calc R . .
C11 C 0.88118(9) 1.0280(3) 0.31769(13) 0.0149(4) Uani 1 1 d . . .
C12 C 0.83420(9) 0.8880(3) 0.28470(13) 0.0168(4) Uani 1 1 d . . .
C13 C 0.78061(9) 0.8974(3) 0.20514(13) 0.0196(4) Uani 1 1 d . . .
C14 C 0.77193(9) 1.0507(3) 0.15356(13) 0.0196(4) Uani 1 1 d . . .
C15 C 0.81686(10) 1.1943(3) 0.18328(14) 0.0198(4) Uani 1 1 d . . .
C16 C 0.86992(10) 1.1802(3) 0.26324(14) 0.0177(4) 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
_geom_angle_publ_flag
C10 Fe1 C5 166.46(9) . . ?
C10 Fe1 C6 40.72(10) . . ?
C5 Fe1 C6 152.38(10) . . ?
C10 Fe1 C1 126.77(9) . . ?
C5 Fe1 C1 41.86(8) . . ?
C6 Fe1 C1 162.18(10) . . ?
C10 Fe1 C7 68.09(9) . . ?
C5 Fe1 C7 120.14(9) . . ?
C6 Fe1 C7 40.45(10) . . ?
C1 Fe1 C7 156.98(9) . . ?
C10 Fe1 C4 150.88(9) . . ?
C5 Fe1 C4 40.91(8) . . ?
C6 Fe1 C4 116.45(9) . . ?
C1 Fe1 C4 69.20(8) . . ?
C7 Fe1 C4 106.56(9) . . ?
C10 Fe1 C8 68.11(9) . . ?
C5 Fe1 C8 110.35(9) . . ?
C6 Fe1 C8 68.23(9) . . ?
C1 Fe1 C8 123.22(8) . . ?
C7 Fe1 C8 40.49(9) . . ?
C4 Fe1 C8 127.40(9) . . ?
C10 Fe1 C9 40.44(10) . . ?
C5 Fe1 C9 129.76(9) . . ?
C6 Fe1 C9 68.25(9) . . ?
C1 Fe1 C9 110.53(8) . . ?
C7 Fe1 C9 68.01(9) . . ?
C4 Fe1 C9 166.26(9) . . ?
C8 Fe1 C9 40.45(9) . . ?
C10 Fe1 C2 106.92(9) . . ?
C5 Fe1 C2 69.02(8) . . ?
C6 Fe1 C2 123.37(9) . . ?
C1 Fe1 C2 40.89(8) . . ?
C7 Fe1 C2 160.22(9) . . ?
C4 Fe1 C2 67.94(8) . . ?
C8 Fe1 C2 157.32(9) . . ?
C9 Fe1 C2 121.46(8) . . ?
C10 Fe1 C3 117.17(9) . . ?
C5 Fe1 C3 68.63(8) . . ?
C6 Fe1 C3 104.07(9) . . ?
C1 Fe1 C3 68.67(8) . . ?
C7 Fe1 C3 123.55(9) . . ?
C4 Fe1 C3 40.28(8) . . ?
C8 Fe1 C3 162.29(9) . . ?
C9 Fe1 C3 153.30(9) . . ?
C2 Fe1 C3 40.14(8) . . ?
C1 B1 C5 116.94(18) . 5_776 ?
C1 B1 C11 122.19(18) . . ?
C5 B1 C11 120.86(18) 5_776 . ?
C2 C1 C5 106.74(17) . . ?
C2 C1 B1 130.32(19) . . ?
C5 C1 B1 121.66(18) . . ?
C2 C1 Fe1 69.92(11) . . ?
C5 C1 Fe1 68.98(11) . . ?
B1 C1 Fe1 116.00(13) . . ?
C3 C2 C1 109.01(18) . . ?
C3 C2 Fe1 70.18(11) . . ?
C1 C2 Fe1 69.19(11) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 125.5 . . ?
C2 C3 C4 108.43(18) . . ?
C2 C3 Fe1 69.68(12) . . ?
C4 C3 Fe1 69.54(12) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.65(18) . . ?
C3 C4 Fe1 70.17(12) . . ?
C5 C4 Fe1 69.15(11) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 107.16(18) . . ?
C4 C5 B1 129.81(18) . 5_776 ?
C1 C5 B1 121.38(18) . 5_776 ?
C4 C5 Fe1 69.94(11) . . ?
C1 C5 Fe1 69.16(11) . . ?
B1 C5 Fe1 114.58(13) 5_776 . ?
C7 C6 C10 107.7(2) . . ?
C7 C6 Fe1 69.92(12) . . ?
C10 C6 Fe1 69.58(12) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 126.2 . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 Fe1 69.63(12) . . ?
C8 C7 Fe1 70.00(11) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C7 C8 C9 107.8(2) . . ?
C7 C8 Fe1 69.50(12) . . ?
C9 C8 Fe1 69.79(12) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C10 C9 C8 107.94(19) . . ?
C10 C9 Fe1 69.31(12) . . ?
C8 C9 Fe1 69.76(12) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe1 70.25(12) . . ?
C6 C10 Fe1 69.70(13) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C16 114.44(18) . . ?
C12 C11 B1 122.08(18) . . ?
C16 C11 B1 123.48(18) . . ?
F1 C12 C13 116.80(18) . . ?
F1 C12 C11 119.76(18) . . ?
C13 C12 C11 123.4(2) . . ?
F2 C13 C12 120.7(2) . . ?
F2 C13 C14 119.44(18) . . ?
C12 C13 C14 119.8(2) . . ?
F3 C14 C13 120.24(19) . . ?
F3 C14 C15 120.6(2) . . ?
C13 C14 C15 119.17(19) . . ?
F4 C15 C16 120.8(2) . . ?
F4 C15 C14 119.72(19) . . ?
C16 C15 C14 119.4(2) . . ?
F5 C16 C15 116.87(19) . . ?
F5 C16 C11 119.39(18) . . ?
C15 C16 C11 123.69(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 2.046(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C6 2.047(2) . ?
Fe1 C1 2.0489(19) . ?
Fe1 C7 2.051(2) . ?
Fe1 C4 2.057(2) . ?
Fe1 C8 2.058(2) . ?
Fe1 C9 2.058(2) . ?
Fe1 C2 2.059(2) . ?
Fe1 C3 2.065(2) . ?
F1 C12 1.349(2) . ?
F2 C13 1.346(3) . ?
F3 C14 1.339(2) . ?
F4 C15 1.346(2) . ?
F5 C16 1.349(2) . ?
B1 C1 1.537(3) . ?
B1 C5 1.540(3) 5_776 ?
B1 C11 1.585(3) . ?
C1 C2 1.435(3) . ?
C1 C5 1.463(3) . ?
C2 C3 1.415(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.419(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.434(3) . ?
C4 H4 1.0000 . ?
C5 B1 1.540(3) 5_776 ?
C6 C7 1.417(4) . ?
C6 C10 1.424(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.422(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.423(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.418(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.392(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.378(3) . ?
