#------------------------------------------------------------------------------
#$Date: 2010-02-26 18:10:21 +0200 (Fri, 26 Feb 2010) $
#$Revision: 1014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7000000.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_7000000
_journal_name_full               'Dalton Trans.'
_journal_year                    2005
_journal_page_first 159
_journal_page_last  170
_journal_issue 1
_publ_section_title
;
Electronic interactions in oligoferrocenes with
cationic, neutral and anionic four-coordinate boron bridges.
;
loop_
_publ_author_name
'Matthias Wagner'
'Jan W. Bats'
'Michael Bolte'
'Julia B. Heilmann'
'Matthias Scheibitz'
'Rainer F. Winter'
_chemical_formula_sum            'C66 H102 B2 Fe3 Li2 O16'
_chemical_formula_weight         1354.53
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P-1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.7070(10)
_cell_length_b                   11.2570(10)
_cell_length_c                   15.763(2)
_cell_angle_alpha                79.386(8)
_cell_angle_beta                 80.220(8)
_cell_angle_gamma                86.776(8)
_cell_volume                     1667.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19436
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      24.8
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_T_max  0.9197
_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            31017
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6785
_reflns_number_gt                4688
_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^)+(0.0656P)^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         6785
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_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 0.22831(5) 0.39961(4) 0.09100(3) 0.03283(13) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.5000 0.5000 0.02385(14) Uani 1 2 d S . .
B1 B 0.0688(4) 0.4155(3) 0.2992(2) 0.0290(7) Uani 1 1 d . . .
C1' C -0.0912(3) 0.4243(3) 0.2761(2) 0.0391(7) Uani 1 1 d . . .
H1'1 H -0.0988 0.3688 0.2361 0.059 Uiso 1 1 calc R . .
H1'2 H -0.1119 0.5071 0.2484 0.059 Uiso 1 1 calc R . .
H1'3 H -0.1580 0.4021 0.3301 0.059 Uiso 1 1 calc R . .
C1" C 0.1118(4) 0.2751(3) 0.3407(2) 0.0422(8) Uani 1 1 d . . .
H1"1 H 0.1017 0.2217 0.2996 0.063 Uiso 1 1 calc R . .
H1"2 H 0.0501 0.2489 0.3963 0.063 Uiso 1 1 calc R . .
H1"3 H 0.2090 0.2715 0.3506 0.063 Uiso 1 1 calc R . .
C1 C 0.1148(4) 0.2478(3) 0.1053(2) 0.0477(9) Uani 1 1 d . . .
H1 H 0.0553 0.2117 0.1567 0.057 Uiso 1 1 calc R . .
C2 C 0.2593(4) 0.2211(3) 0.0828(2) 0.0503(9) Uani 1 1 d . . .
H2 H 0.3141 0.1650 0.1168 0.060 Uiso 1 1 calc R . .
C3 C 0.3074(4) 0.2933(4) 0.0004(2) 0.0491(9) Uani 1 1 d . . .
H3 H 0.4001 0.2930 -0.0310 0.059 Uiso 1 1 calc R . .
C4 C 0.1941(4) 0.3656(4) -0.0271(2) 0.0497(9) Uani 1 1 d . . .
H4 H 0.1972 0.4229 -0.0797 0.060 Uiso 1 1 calc R . .
C5 C 0.0745(4) 0.3373(4) 0.0382(2) 0.0508(9) Uani 1 1 d . . .
H5 H -0.0166 0.3725 0.0369 0.061 Uiso 1 1 calc R . .
C11 C 0.1800(3) 0.4642(3) 0.21046(17) 0.0287(6) Uani 1 1 d . . .
C12 C 0.3246(3) 0.4300(3) 0.19055(19) 0.0356(7) Uani 1 1 d . . .
H12 H 0.3717 0.3706 0.2271 0.043 Uiso 1 1 calc R . .
C13 C 0.3887(4) 0.4966(3) 0.1088(2) 0.0428(8) Uani 1 1 d . . .
H13 H 0.4835 0.4901 0.0821 0.051 Uiso 1 1 calc R . .
C14 C 0.2830(4) 0.5745(3) 0.0755(2) 0.0459(9) Uani 1 1 d . . .
H14 H 0.2942 0.6302 0.0218 0.055 Uiso 1 1 calc R . .
C15 C 0.1562(4) 0.5543(3) 0.13720(19) 0.0364(7) Uani 1 1 d . . .
H15 H 0.0691 0.5948 0.1304 0.044 Uiso 1 1 calc R . .
C21 C 0.0841(3) 0.5069(2) 0.36637(16) 0.0256(6) Uani 1 1 d . . .
C22 C 0.1904(3) 0.5064(3) 0.41929(18) 0.0327(6) Uani 1 1 d . . .
H22 H 0.2646 0.4480 0.4236 0.039 Uiso 1 1 calc R . .
C23 C 0.1689(4) 0.6065(3) 0.46475(19) 0.0412(8) Uani 1 1 d . . .
H23 H 0.2249 0.6250 0.5043 0.049 Uiso 1 1 calc R . .
C24 C 0.0492(4) 0.6731(3) 0.44035(19) 0.0399(8) Uani 1 1 d . . .
H24 H 0.0106 0.7448 0.4597 0.048 Uiso 1 1 calc R . .
C25 C -0.0025(3) 0.6114(3) 0.38072(17) 0.0320(6) Uani 1 1 d . . .
H25 H -0.0828 0.6363 0.3543 0.038 Uiso 1 1 calc R . .
Li1 Li 0.3944(5) 0.0940(5) 0.7281(4) 0.0399(12) Uani 1 1 d . . .
O31 O 0.5495(2) 0.1745(2) 0.79340(15) 0.0442(6) Uani 1 1 d . . .
C31 C 0.6686(4) 0.0989(4) 0.7990(2) 0.0459(8) Uani 1 1 d . . .
H31A H 0.6443 0.0266 0.8444 0.055 Uiso 1 1 calc R . .
H31B H 0.7413 0.1422 0.8173 0.055 Uiso 1 1 calc R . .
C32 C 0.7271(3) 0.0590(3) 0.7135(2) 0.0417(8) Uani 1 1 d . . .
H32A H 0.7672 0.1284 0.6699 0.050 Uiso 1 1 calc R . .
H32B H 0.8017 -0.0036 0.7220 0.050 Uiso 1 1 calc R . .
O32 O 0.6154(2) 0.0116(2) 0.68417(15) 0.0423(5) Uani 1 1 d . . .
C33 C 0.6392(4) 0.0091(3) 0.5927(2) 0.0428(8) Uani 1 1 d . . .
H33A H 0.5871 -0.0579 0.5814 0.051 Uiso 1 1 calc R . .
H33B H 0.7400 -0.0058 0.5729 0.051 Uiso 1 1 calc R . .
C34 C 0.5927(3) 0.1266(3) 0.5421(2) 0.0399(7) Uani 1 1 d . . .
H34A H 0.6460 0.1941 0.5516 0.048 Uiso 1 1 calc R . .
H34B H 0.6086 0.1238 0.4788 0.048 Uiso 1 1 calc R . .
O33 O 0.4479(2) 0.1432(2) 0.57278(15) 0.0409(5) Uani 1 1 d . . .
C35 C 0.3920(4) 0.2602(3) 0.5434(2) 0.0425(8) Uani 1 1 d . . .
H35A H 0.2893 0.2559 0.5485 0.051 Uiso 1 1 calc R . .
H35B H 0.4306 0.2868 0.4809 0.051 Uiso 1 1 calc R . .
C36 C 0.4251(4) 0.3518(3) 0.5949(2) 0.0420(8) Uani 1 1 d . . .
H36A H 0.5271 0.3646 0.5845 0.050 Uiso 1 1 calc R . .
H36B H 0.3772 0.4300 0.5766 0.050 Uiso 1 1 calc R . .
O34 O 0.3785(2) 0.3072(2) 0.68424(15) 0.0458(6) Uani 1 1 d . . .
C37 C 0.4466(4) 0.3617(3) 0.7406(2) 0.0476(8) Uani 1 1 d . . .
H37A H 0.3843 0.3597 0.7975 0.057 Uiso 1 1 calc R . .
H37B H 0.4645 0.4473 0.7142 0.057 Uiso 1 1 calc R . .
C38 C 0.5824(4) 0.2970(3) 0.7553(2) 0.0436(8) Uani 1 1 d . . .
H38A H 0.6470 0.3004 0.6991 0.052 Uiso 1 1 calc R . .
H38B H 0.6275 0.3348 0.7951 0.052 Uiso 1 1 calc R . .
O41 O 0.3423(2) -0.0944(2) 0.69580(16) 0.0457(6) Uani 1 1 d . . .
C41 C 0.2001(4) -0.1057(3) 0.6877(3) 0.0475(8) Uani 1 1 d . . .
H41A H 0.1427 -0.1294 0.7461 0.057 Uiso 1 1 calc R . .
H41B H 0.1917 -0.1680 0.6521 0.057 Uiso 1 1 calc R . .
C42 C 0.1514(4) 0.0179(3) 0.6431(2) 0.0435(8) Uani 1 1 d . . .
H42A H 0.2049 0.0377 0.5832 0.052 Uiso 1 1 calc R . .
H42B H 0.0512 0.0156 0.6385 0.052 Uiso 1 1 calc R . .
O42 O 0.1711(2) 0.1082(2) 0.69119(15) 0.0421(5) Uani 1 1 d . . .
C43 C 0.0591(3) 0.1197(3) 0.7603(2) 0.0411(8) Uani 1 1 d . . .
H43A H 0.0259 0.0389 0.7909 0.049 Uiso 1 1 calc R . .
H43B H -0.0201 0.1665 0.7372 0.049 Uiso 1 1 calc R . .
C44 C 0.1156(4) 0.1844(3) 0.8216(2) 0.0436(8) Uani 1 1 d . . .
H44A H 0.1388 0.2679 0.7918 0.052 Uiso 1 1 calc R . .
H44B H 0.0429 0.1892 0.8732 0.052 Uiso 1 1 calc R . .
O43 O 0.2364(3) 0.1247(2) 0.84956(15) 0.0460(6) Uani 1 1 d . . .
C45 C 0.2053(4) 0.0293(4) 0.9223(2) 0.0489(9) Uani 1 1 d . . .
H45A H 0.1383 -0.0264 0.9106 0.059 Uiso 1 1 calc R . .
H45B H 0.1641 0.0620 0.9754 0.059 Uiso 1 1 calc R . .
C46 C 0.3439(4) -0.0364(4) 0.9345(2) 0.0571(10) Uani 1 1 d . . .
H46A H 0.4070 0.0190 0.9505 0.069 Uiso 1 1 calc R . .
H46B H 0.3275 -0.1062 0.9831 0.069 Uiso 1 1 calc R . .
O44 O 0.4090(3) -0.0777(3) 0.85744(18) 0.0550(7) Uani 1 1 d . . .
C47 C 0.3582(4) -0.1888(3) 0.8466(3) 0.0544(10) Uani 1 1 d . . .
H47A H 0.2556 -0.1916 0.8650 0.065 Uiso 1 1 calc R . .
H47B H 0.4021 -0.2577 0.8822 0.065 Uiso 1 1 calc R . .
C48 C 0.3966(4) -0.1950(3) 0.7494(3) 0.0514(9) Uani 1 1 d . . .
H48A H 0.4997 -0.1984 0.7334 0.062 Uiso 1 1 calc R . .
H48B H 0.3599 -0.2701 0.7385 0.062 Uiso 1 1 calc R . .
_cod_database_code 7000000