#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7000003.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_7000003
_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            'C39 H32.5 B F Fe2.25 N2'
_[local]_cod_chemical_formula_sum_orig 'C39 H32.50 B F Fe2.25 N2'
_chemical_formula_weight         684.64
_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                   9.1241(12)
_cell_length_b                   29.760(3)
_cell_length_c                   23.503(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.133(10)
_cell_angle_gamma                90.00
_cell_volume                     6261.7(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10139
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      25.3
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_T_max  0.9482
_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            54585
_diffrn_reflns_av_R_equivalents  0.2293
_diffrn_reflns_av_sigmaI/netI    0.2439
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         25.70
_reflns_number_total             11719
_reflns_number_gt                4710
_reflns_threshold_expression     >2sigma(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^)+(0.0277P)^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         11719
_refine_ls_number_parameters     827
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_restrained_S_all      0.740
_refine_ls_shift/su_max          0.000
_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 0.49406(11) 0.34670(3) 0.50031(5) 0.0291(2) Uani 1 1 d . . .
Fe2 Fe -0.04439(10) 0.24497(3) 0.44020(5) 0.0290(2) Uani 1 1 d . . .
B1 B 0.2449(8) 0.2955(2) 0.3958(4) 0.0277(18) Uani 1 1 d . . .
N11 N 0.2590(5) 0.33782(17) 0.3545(2) 0.0260(13) Uani 1 1 d . . .
C12 C 0.3348(7) 0.3285(2) 0.3120(3) 0.0299(16) Uani 1 1 d . . .
C13 C 0.3624(8) 0.3615(3) 0.2740(3) 0.0389(19) Uani 1 1 d . . .
H13 H 0.4178 0.3546 0.2448 0.047 Uiso 1 1 calc R . .
C14 C 0.3090(7) 0.4043(2) 0.2788(4) 0.0391(19) Uani 1 1 d . . .
H14 H 0.3262 0.4273 0.2528 0.047 Uiso 1 1 calc R . .
C15 C 0.2305(8) 0.4133(3) 0.3218(4) 0.0381(18) Uani 1 1 d . . .
H15 H 0.1922 0.4426 0.3254 0.046 Uiso 1 1 calc R . .
C16 C 0.2071(7) 0.3798(2) 0.3597(3) 0.0335(17) Uani 1 1 d . . .
H16 H 0.1540 0.3864 0.3897 0.040 Uiso 1 1 calc R . .
N21 N 0.3360(5) 0.26265(17) 0.3633(2) 0.0271(13) Uani 1 1 d . . .
C22 C 0.3812(7) 0.2814(2) 0.3167(3) 0.0306(16) Uani 1 1 d . . .
C23 C 0.4530(7) 0.2512(3) 0.2875(3) 0.0392(18) Uani 1 1 d . . .
H23 H 0.4952 0.2565 0.2542 0.047 Uiso 1 1 calc R . .
C24 C 0.4501(7) 0.2095(3) 0.3186(3) 0.0366(18) Uani 1 1 d . . .
C25 C 0.3748(7) 0.2182(2) 0.3647(3) 0.0285(16) Uani 1 1 d . . .
C26 C 0.3531(7) 0.1847(2) 0.4029(4) 0.0352(18) Uani 1 1 d . . .
H26 H 0.3026 0.1912 0.4337 0.042 Uiso 1 1 calc R . .
C27 C 0.4048(8) 0.1421(3) 0.3963(4) 0.040(2) Uani 1 1 d . . .
H27 H 0.3903 0.1186 0.4221 0.048 Uiso 1 1 calc R . .
C28 C 0.4796(8) 0.1342(3) 0.3505(4) 0.041(2) Uani 1 1 d . . .
F28 F 0.5313(5) 0.09146(15) 0.3451(3) 0.0671(15) Uani 1 1 d . . .
C29 C 0.5044(8) 0.1660(3) 0.3121(4) 0.048(2) Uani 1 1 d . . .
H29 H 0.5565 0.1591 0.2819 0.057 Uiso 1 1 calc R . .
C51 C 0.3223(6) 0.3040(2) 0.4613(3) 0.0296(16) Uani 1 1 d . . .
C55 C 0.2764(7) 0.3334(2) 0.5028(3) 0.0322(17) Uani 1 1 d . . .
H55 H 0.1965 0.3543 0.4947 0.039 Uiso 1 1 calc R . .
C54 C 0.3689(8) 0.3263(3) 0.5578(3) 0.0403(19) Uani 1 1 d . . .
H54 H 0.3614 0.3415 0.5927 0.048 Uiso 1 1 calc R . .
C53 C 0.4731(8) 0.2931(3) 0.5517(4) 0.0397(18) Uani 1 1 d . . .
H53 H 0.5486 0.2816 0.5818 0.048 Uiso 1 1 calc R . .
C52 C 0.4461(7) 0.2796(2) 0.4930(3) 0.0286(16) Uani 1 1 d . . .
H52 H 0.5020 0.2576 0.4771 0.034 Uiso 1 1 calc R . .
C61 C 0.5865(8) 0.3776(2) 0.4380(4) 0.0390(19) Uani 1 1 d . . .
H61 H 0.5644 0.3711 0.3977 0.047 Uiso 1 1 calc R . .
C65 C 0.5109(8) 0.4095(3) 0.4671(4) 0.041(2) Uani 1 1 d . . .
H65 H 0.4304 0.4282 0.4496 0.049 Uiso 1 1 calc R . .
C64 C 0.5760(8) 0.4085(3) 0.5263(4) 0.042(2) Uani 1 1 d . . .
H64 H 0.5464 0.4260 0.5560 0.050 Uiso 1 1 calc R . .
C63 C 0.6946(8) 0.3766(3) 0.5339(4) 0.041(2) Uani 1 1 d . . .
H63 H 0.7592 0.3694 0.5695 0.050 Uiso 1 1 calc R . .
C62 C 0.6992(7) 0.3576(3) 0.4793(4) 0.0406(19) Uani 1 1 d . . .
H62 H 0.7670 0.3351 0.4718 0.049 Uiso 1 1 calc R . .
C31 C 0.0712(7) 0.2794(2) 0.3861(3) 0.0254(15) Uani 1 1 d . . .
C35 C -0.0525(7) 0.3046(2) 0.3983(3) 0.0294(16) Uani 1 1 d . . .
H35 H -0.0446 0.3334 0.4160 0.035 Uiso 1 1 calc R . .
C34 C -0.1869(7) 0.2812(2) 0.3808(3) 0.0350(17) Uani 1 1 d . . .
H34 H -0.2836 0.2906 0.3851 0.042 Uiso 1 1 calc R . .
C33 C -0.1492(7) 0.2408(2) 0.3552(3) 0.0349(17) Uani 1 1 d . . .
H33 H -0.2180 0.2184 0.3379 0.042 Uiso 1 1 calc R . .
C32 C 0.0065(7) 0.2392(2) 0.3595(3) 0.0327(17) Uani 1 1 d . . .
H32 H 0.0602 0.2151 0.3466 0.039 Uiso 1 1 calc R . .
C41 C 0.1029(8) 0.2247(2) 0.5127(3) 0.0375(18) Uani 1 1 d . . .
H41 H 0.2084 0.2281 0.5200 0.045 Uiso 1 1 calc R . .
C45 C 0.0000(7) 0.2563(3) 0.5268(3) 0.0383(18) Uani 1 1 d . . .
H45 H 0.0232 0.2848 0.5443 0.046 Uiso 1 1 calc R . .
C44 C -0.1450(8) 0.2373(3) 0.5095(4) 0.044(2) Uani 1 1 d . . .
H44 H -0.2363 0.2507 0.5144 0.053 Uiso 1 1 calc R . .
C43 C -0.1300(8) 0.1956(3) 0.4844(4) 0.048(2) Uani 1 1 d . . .
H43 H -0.2096 0.1760 0.4686 0.058 Uiso 1 1 calc R . .
C42 C 0.0229(8) 0.1874(2) 0.4861(4) 0.041(2) Uani 1 1 d . . .
H42 H 0.0644 0.1613 0.4720 0.050 Uiso 1 1 calc R . .
Fe1A Fe 0.58942(10) 0.10658(4) 0.58222(5) 0.0307(2) Uani 1 1 d . . .
Fe2A Fe 1.05882(11) -0.02997(4) 0.63615(5) 0.0378(3) Uani 1 1 d . . .
B1A B 0.8970(8) 0.0661(3) 0.6686(4) 0.0310(18) Uani 1 1 d . . .
N11A N 0.9565(6) 0.11774(18) 0.6789(3) 0.0276(13) Uani 1 1 d . . .
C12A C 0.9218(7) 0.1353(2) 0.7276(3) 0.0286(16) Uani 1 1 d . . .
C13A C 0.9616(8) 0.1794(2) 0.7436(3) 0.0356(18) Uani 1 1 d . . .
H13A H 0.9361 0.1922 0.7775 0.043 Uiso 1 1 calc R . .
C14A C 1.0380(8) 0.2039(3) 0.7098(4) 0.044(2) Uani 1 1 d . . .
H14A H 1.0663 0.2339 0.7202 0.053 Uiso 1 1 calc R . .
C15A C 1.0741(8) 0.1854(3) 0.6609(4) 0.042(2) Uani 1 1 d . . .
H15A H 1.1280 0.2025 0.6376 0.050 Uiso 1 1 calc R . .
C16A C 1.0315(7) 0.1422(2) 0.6460(3) 0.0310(16) Uani 1 1 d . . .
H16A H 1.0555 0.1294 0.6120 0.037 Uiso 1 1 calc R . .
N21A N 0.8342(5) 0.06276(18) 0.7244(2) 0.0249(12) Uani 1 1 d . . .
C22A C 0.8441(6) 0.1024(2) 0.7551(3) 0.0281(15) Uani 1 1 d . . .
C23A C 0.7767(7) 0.0995(2) 0.8034(3) 0.0339(17) Uani 1 1 d . . .
H23A H 0.7704 0.1222 0.8313 0.041 Uiso 1 1 calc R . .
C24A C 0.7200(7) 0.0554(2) 0.8018(3) 0.0298(16) Uani 1 1 d . . .
C25A C 0.7571(7) 0.0327(2) 0.7527(3) 0.0313(16) Uani 1 1 d . . .
C26A C 0.7179(7) -0.0116(2) 0.7394(3) 0.0367(18) Uani 1 1 d . . .
H26A H 0.7433 -0.0258 0.7064 0.044 Uiso 1 1 calc R . .
C27A C 0.6404(8) -0.0343(3) 0.7756(4) 0.0435(19) Uani 1 1 d . . .
H27A H 0.6121 -0.0647 0.7679 0.052 Uiso 1 1 calc R . .
C28A C 0.6041(9) -0.0125(3) 0.8231(4) 0.047(2) Uani 1 1 d . . .
F28A F 0.5243(6) -0.03605(18) 0.8573(2) 0.0710(16) Uani 1 1 d . . .
C29A C 0.6398(8) 0.0312(3) 0.8374(3) 0.0414(19) Uani 1 1 d . . .
H29A H 0.6117 0.0448 0.8703 0.050 Uiso 1 1 calc R . .
C31A C 0.7689(7) 0.0638(2) 0.6106(3) 0.0299(16) Uani 1 1 d . . .
C32A C 0.7721(7) 0.0806(3) 0.5539(3) 0.0374(18) Uani 1 1 d . . .
H32A H 0.8530 0.0968 0.5436 0.045 Uiso 1 1 calc R . .
C33A C 0.6384(8) 0.0698(3) 0.5153(4) 0.048(2) Uani 1 1 d . . .
H33A H 0.6124 0.0778 0.4755 0.058 Uiso 1 1 calc R . .
C34A C 0.5502(8) 0.0447(3) 0.5476(4) 0.042(2) Uani 1 1 d . . .
H34A H 0.4544 0.0323 0.5328 0.050 Uiso 1 1 calc R . .
C35A C 0.6282(7) 0.0411(2) 0.6050(4) 0.0349(18) Uani 1 1 d . . .
H35A H 0.5934 0.0259 0.6355 0.042 Uiso 1 1 calc R . .
C41A C 0.6176(9) 0.1723(3) 0.6062(4) 0.049(2) Uani 1 1 d . . .
H41A H 0.7089 0.1885 0.6123 0.058 Uiso 1 1 calc R . .
C42A C 0.5159(10) 0.1684(3) 0.5522(4) 0.053(2) Uani 1 1 d . . .
H42A H 0.5267 0.1810 0.5161 0.064 Uiso 1 1 calc R . .
C43A C 0.3968(8) 0.1422(3) 0.5632(4) 0.047(2) Uani 1 1 d . . .
H43A H 0.3107 0.1341 0.5354 0.057 Uiso 1 1 calc R . .
C44A C 0.4251(8) 0.1300(3) 0.6209(4) 0.046(2) Uani 1 1 d . . .
H44A H 0.3622 0.1119 0.6392 0.055 Uiso 1 1 calc R . .
C45A C 0.5630(8) 0.1489(2) 0.6482(4) 0.0381(18) Uani 1 1 d . . .
H45A H 0.6091 0.1460 0.6879 0.046 Uiso 1 1 calc R . .
C51A C 1.0390(7) 0.0343(2) 0.6671(3) 0.0310(16) Uani 1 1 d . . .
C52A C 1.1306(7) 0.0333(3) 0.6238(4) 0.0387(18) Uani 1 1 d . . .
H52A H 1.1124 0.0493 0.5882 0.046 Uiso 1 1 calc R . .
C53A C 1.2542(7) 0.0038(3) 0.6439(4) 0.045(2) Uani 1 1 d . . .
H53A H 1.3325 -0.0030 0.6238 0.054 Uiso 1 1 calc R . .
C54A C 1.2399(7) -0.0129(2) 0.6971(4) 0.044(2) Uani 1 1 d . . .
H54A H 1.3074 -0.0330 0.7201 0.053 Uiso 1 1 calc R . .
C55A C 1.1087(7) 0.0047(2) 0.7121(3) 0.0357(17) Uani 1 1 d . . .
H55A H 1.0728 -0.0020 0.7465 0.043 Uiso 1 1 calc R . .
C61A C 0.8534(10) -0.0549(3) 0.6014(4) 0.053(2) Uani 1 1 d . . .
H61A H 0.7611 -0.0399 0.6005 0.064 Uiso 1 1 calc R . .
C62A C 0.9450(17) -0.0524(4) 0.5582(5) 0.095(4) Uani 1 1 d . . .
H62A H 0.9268 -0.0359 0.5230 0.114 Uiso 1 1 calc R . .
C63A C 1.0696(14) -0.0804(4) 0.5805(6) 0.079(4) Uani 1 1 d . . .
H63A H 1.1505 -0.0858 0.5613 0.095 Uiso 1 1 calc R . .
C64A C 1.0584(10) -0.0986(3) 0.6327(6) 0.071(3) Uani 1 1 d . . .
H64A H 1.1282 -0.1179 0.6561 0.086 Uiso 1 1 calc R . .
C65A C 0.9249(8) -0.0832(3) 0.6446(4) 0.050(2) Uani 1 1 d . . .
H65A H 0.8869 -0.0911 0.6782 0.060 Uiso 1 1 calc R . .
Fe5 Fe 1.0000 1.0000 0.0000 0.0699(6) Uani 1 2 d S . .
C71 C 0.8474(14) 0.9887(4) 0.0495(8) 0.072(4) Uani 0.83 1 d P . .
H71 H 0.8049 1.0117 0.0692 0.086 Uiso 0.83 1 calc PR . .
C72 C 0.9660(12) 0.9705(4) 0.0742(6) 0.058(3) Uani 0.83 1 d P . .
H72 H 1.0125 0.9783 0.1126 0.070 Uiso 0.83 1 calc PR . .
C73 C 1.0188(17) 0.9425(5) 0.0468(8) 0.074(4) Uani 0.83 1 d P . .
H73 H 1.1097 0.9277 0.0628 0.089 Uiso 0.83 1 calc PR . .
C74 C 0.9527(18) 0.9341(5) -0.0011(11) 0.092(6) Uani 0.83 1 d P . .
H74 H 0.9920 0.9121 -0.0234 0.110 Uiso 0.83 1 calc PR . .
C75 C 0.8418(19) 0.9521(6) -0.0209(8) 0.080(5) Uani 0.83 1 d P . .
H75 H 0.7951 0.9440 -0.0592 0.096 Uiso 0.83 1 calc PR . .
C76 C 0.7855(18) 0.9783(6) 0.0019(10) 0.092(6) Uani 0.83 1 d P . .
H76 H 0.6933 0.9915 -0.0160 0.111 Uiso 0.83 1 calc PR . .
C81 C 0.002(2) 0.8577(8) 0.8076(11) 0.27(2) Uani 1 1 d D . .
C82 C 0.107(3) 0.8262(9) 0.8064(12) 0.263(19) Uani 1 1 d D . .
H82 H 0.0732 0.7959 0.8033 0.316 Uiso 1 1 calc R . .
C83 C 0.258(3) 0.8328(7) 0.8092(8) 0.195(10) Uani 1 1 d D . .
H83 H 0.3273 0.8090 0.8086 0.234 Uiso 1 1 calc R . .
C84 C 0.298(2) 0.8784(5) 0.8129(7) 0.111(5) Uani 1 1 d D . .
H84 H 0.3992 0.8866 0.8134 0.134 Uiso 1 1 calc R . .
C85 C 0.1952(18) 0.9114(5) 0.8158(6) 0.111(5) Uani 1 1 d D . .
H85 H 0.2235 0.9422 0.8171 0.133 Uiso 1 1 calc R . .
C86 C 0.0523(17) 0.8995(6) 0.8167(7) 0.148(8) Uani 1 1 d D . .
H86 H -0.0152 0.9221 0.8242 0.177 Uiso 1 1 calc R . .
C87 C -0.1509(17) 0.8439(8) 0.8050(12) 0.233(14) Uani 1 1 d D . .
H87A H -0.1975 0.8373 0.7647 0.350 Uiso 1 1 calc R . .
H87B H -0.2060 0.8681 0.8198 0.350 Uiso 1 1 calc R . .
H87C H -0.1530 0.8169 0.8288 0.350 Uiso 1 1 calc R . .
_cod_database_code 7000003