#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7000002.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_7000002
_journal_name_full               'Dalton Trans.'
_journal_year                    2005
_publ_section_title
;
Electronic interactions in oligoferrocenes with
cationic, neutral and anionic four-coordinate boron bridges.
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'Matthias Wagner'
'Jan W. Bats'
'Michael Bolte'
'Julia B. Heilmann'
'Matthias Scheibitz'
'Rainer F. Winter'
_chemical_formula_sum            'C24 H20 B F Fe N2'
_chemical_formula_weight         422.08
_symmetry_cell_setting           Monoclinic
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'
_cell_length_a                   9.7151(13)
_cell_length_b                   13.5859(14)
_cell_length_c                   14.4080(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.585(11)
_cell_angle_gamma                90.00
_cell_volume                     1892.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6163
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      25.7
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9524
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         25.86
_reflns_number_total             3611
_reflns_number_gt                2420
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3611
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.08669(4) 0.48208(3) 0.82183(3) 0.02451(13) Uani 1 1 d . . .
B1 B 0.2471(4) 0.4072(2) 0.6351(3) 0.0251(8) Uani 1 1 d . . .
C1 C 0.1200(3) 0.3855(2) 0.5589(3) 0.0326(8) Uani 1 1 d . . .
H1A H 0.1515 0.3887 0.4964 0.049 Uiso 1 1 calc R . .
H1B H 0.0474 0.4347 0.5643 0.049 Uiso 1 1 calc R . .
H1C H 0.0830 0.3197 0.5693 0.049 Uiso 1 1 calc R . .
N11 N 0.3679(3) 0.32469(18) 0.62806(19) 0.0263(6) Uani 1 1 d . . .
C12 C 0.4948(3) 0.3652(2) 0.6242(2) 0.0268(7) Uani 1 1 d . . .
C13 C 0.6109(4) 0.3067(2) 0.6216(3) 0.0339(8) Uani 1 1 d . . .
H13 H 0.6998 0.3351 0.6190 0.041 Uiso 1 1 calc R . .
C14 C 0.5940(4) 0.2052(2) 0.6230(3) 0.0374(8) Uani 1 1 d . . .
H14 H 0.6718 0.1633 0.6202 0.045 Uiso 1 1 calc R . .
C15 C 0.4645(4) 0.1650(2) 0.6283(3) 0.0359(8) Uani 1 1 d . . .
H15 H 0.4530 0.0956 0.6304 0.043 Uiso 1 1 calc R . .
C16 C 0.3522(4) 0.2264(2) 0.6306(3) 0.0311(8) Uani 1 1 d . . .
H16 H 0.2628 0.1991 0.6341 0.037 Uiso 1 1 calc R . .
N21 N 0.3424(2) 0.49595(17) 0.61478(19) 0.0263(6) Uani 1 1 d . . .
C22 C 0.4804(3) 0.4715(2) 0.6204(2) 0.0266(6) Uani 1 1 d . . .
C23 C 0.5640(3) 0.5534(2) 0.6221(3) 0.0300(7) Uani 1 1 d . . .
H23 H 0.6621 0.5550 0.6258 0.036 Uiso 1 1 calc R . .
C24 C 0.4717(3) 0.6352(2) 0.6172(2) 0.0278(7) Uani 1 1 d . . .
C25 C 0.3350(3) 0.5968(2) 0.6123(2) 0.0254(7) Uani 1 1 d . . .
C26 C 0.2202(3) 0.6591(2) 0.6028(2) 0.0283(7) Uani 1 1 d . . .
H26 H 0.1289 0.6333 0.5962 0.034 Uiso 1 1 calc R . .
C27 C 0.2434(4) 0.7592(2) 0.6034(3) 0.0333(8) Uani 1 1 d . . .
H27 H 0.1674 0.8036 0.5989 0.040 Uiso 1 1 calc R . .
C28 C 0.3781(4) 0.7953(2) 0.6106(3) 0.0357(8) Uani 1 1 d . . .
F28 F 0.3923(2) 0.89588(13) 0.60924(19) 0.0499(6) Uani 1 1 d . . .
C29 C 0.4926(4) 0.7385(2) 0.6175(3) 0.0327(8) Uani 1 1 d . . .
H29 H 0.5828 0.7663 0.6224 0.039 Uiso 1 1 calc R . .
C31 C 0.2192(3) 0.4055(2) 0.7433(2) 0.0231(6) Uani 1 1 d . . .
C32 C 0.2943(3) 0.4606(2) 0.8145(2) 0.0274(7) Uani 1 1 d . . .
H32 H 0.3611 0.5095 0.8043 0.033 Uiso 1 1 calc R . .
C33 C 0.2558(4) 0.4325(2) 0.9035(3) 0.0341(8) Uani 1 1 d . . .
H33 H 0.2901 0.4597 0.9620 0.041 Uiso 1 1 calc R . .
C34 C 0.1566(4) 0.3565(2) 0.8882(3) 0.0361(8) Uani 1 1 d . . .
H34 H 0.1131 0.3224 0.9350 0.043 Uiso 1 1 calc R . .
C35 C 0.1335(3) 0.3401(2) 0.7905(3) 0.0306(7) Uani 1 1 d . . .
H35 H 0.0710 0.2933 0.7611 0.037 Uiso 1 1 calc R . .
C41 C -0.0459(3) 0.5622(2) 0.7324(3) 0.0335(8) Uani 1 1 d . . .
H41 H -0.0523 0.5600 0.6662 0.040 Uiso 1 1 calc R . .
C42 C 0.0411(4) 0.6256(2) 0.7909(3) 0.0347(8) Uani 1 1 d . . .
H42 H 0.1033 0.6730 0.7703 0.042 Uiso 1 1 calc R . .
C43 C 0.0193(4) 0.6061(2) 0.8845(3) 0.0360(8) Uani 1 1 d . . .
H43 H 0.0635 0.6383 0.9379 0.043 Uiso 1 1 calc R . .
C44 C -0.0805(3) 0.5296(3) 0.8846(2) 0.0338(7) Uani 1 1 d . . .
H44 H -0.1141 0.5013 0.9384 0.041 Uiso 1 1 calc R . .
C45 C -0.1215(3) 0.5028(2) 0.7906(3) 0.0347(8) Uani 1 1 d . . .
H45 H -0.1876 0.4538 0.7704 0.042 Uiso 1 1 calc R . .