#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:20:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178603 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/14/4071419.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_4071419
loop_
_publ_author_name
'Pakkirisamy, Thilagar'
'Venkatasubbaiah, Krishnan'
'Kassel, W. Scott'
'Rheingold, Arnold L.'
'Jäkle, Frieder'
_publ_section_title
;
 Examination of the Pyridine Binding to the Bifunctional Lewis Acid
 B,B′-Diphenyldiboradiferrocene
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3056
_journal_paper_doi               10.1021/om8001608
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C46 H46 B2 Fe2 N4, 2(C H Cl3)'
_chemical_formula_sum            'C48 H48 B2 Cl6 Fe2 N4'
_chemical_formula_weight         1026.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.117(2)
_cell_angle_beta                 78.568(3)
_cell_angle_gamma                84.032(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9484(4)
_cell_length_b                   10.4634(4)
_cell_length_c                   11.6449(4)
_cell_measurement_reflns_used    6350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      4.09
_cell_volume                     1116.41(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        67.82
_diffrn_reflns_theta_max         67.82
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    8.828
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.3277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                3359
_reflns_number_total             3656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001608-file001.cif
_cod_data_source_block           5c_trans
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.3502(3) 0.5735(3) 1.0354(3) 0.0189(6) Uani 1 1 d .
C1 C 0.3759(3) 0.4584(3) 0.9684(2) 0.0181(5) Uani 1 1 d .
C2 C 0.5057(3) 0.3933(3) 0.9388(2) 0.0188(6) Uani 1 1 d .
C3 C 0.4840(3) 0.3044(3) 0.8736(2) 0.0211(6) Uani 1 1 d .
H3 H 0.5564 0.2450 0.8419 0.025 Uiso 1 1 calc R
C4 C 0.3435(3) 0.3137(3) 0.8622(2) 0.0227(6) Uani 1 1 d .
H4 H 0.3003 0.2651 0.8191 0.027 Uiso 1 1 calc R
C5 C 0.2759(3) 0.4082(3) 0.9219(2) 0.0216(6) Uani 1 1 d .
H5 H 0.1761 0.4358 0.9289 0.026 Uiso 1 1 calc R
C6 C 0.2310(3) 0.1860(3) 1.2134(3) 0.0258(6) Uani 1 1 d .
H6 H 0.1586 0.2445 1.2464 0.031 Uiso 1 1 calc R
C7 C 0.3691(3) 0.1686(3) 1.2311(2) 0.0246(6) Uani 1 1 d .
H7 H 0.4110 0.2126 1.2788 0.030 Uiso 1 1 calc R
C8 C 0.4386(3) 0.0786(3) 1.1688(3) 0.0244(6) Uani 1 1 d .
H8 H 0.5375 0.0480 1.1656 0.029 Uiso 1 1 calc R
C9 C 0.3434(3) 0.0417(3) 1.1096(3) 0.0264(6) Uani 1 1 d .
H9 H 0.3633 -0.0206 1.0590 0.032 Uiso 1 1 calc R
C10 C 0.2132(3) 0.1083(3) 1.1374(3) 0.0265(6) Uani 1 1 d .
H10 H 0.1262 0.1010 1.1098 0.032 Uiso 1 1 calc R
C11 C 0.2230(3) 0.8117(3) 0.9796(2) 0.0217(6) Uani 1 1 d .
H11 H 0.2133 0.8007 1.0652 0.026 Uiso 1 1 calc R
C12 C 0.1710(3) 0.9292(3) 0.9036(3) 0.0236(6) Uani 1 1 d .
H12 H 0.1274 0.9972 0.9370 0.028 Uiso 1 1 calc R
C13 C 0.1818(3) 0.9500(3) 0.7767(3) 0.0230(6) Uani 1 1 d .
C14 C 0.2529(3) 0.8446(3) 0.7348(3) 0.0247(6) Uani 1 1 d .
H14 H 0.2659 0.8530 0.6495 0.030 Uiso 1 1 calc R
C15 C 0.3024(3) 0.7311(3) 0.8174(3) 0.0235(6) Uani 1 1 d .
H15 H 0.3502 0.6627 0.7867 0.028 Uiso 1 1 calc R
C16 C 0.0521(3) 1.1698(3) 0.7385(3) 0.0266(6) Uani 1 1 d .
H16A H -0.0365 1.1357 0.7879 0.040 Uiso 1 1 calc R
H16B H 0.0368 1.2488 0.6667 0.040 Uiso 1 1 calc R
H16C H 0.1040 1.1964 0.7895 0.040 Uiso 1 1 calc R
C17 C 0.1317(4) 1.0686(3) 0.5682(3) 0.0317(7) Uani 1 1 d .
H17A H 0.2269 1.0651 0.5260 0.048 Uiso 1 1 calc R
H17B H 0.0855 1.1534 0.5243 0.048 Uiso 1 1 calc R
H17C H 0.0838 0.9910 0.5688 0.048 Uiso 1 1 calc R
C20 C 0.2343(3) 0.5305(3) 1.1606(2) 0.0199(6) Uani 1 1 d .
C21 C 0.2702(3) 0.4807(3) 1.2790(2) 0.0208(6) Uani 1 1 d .
H21 H 0.3639 0.4787 1.2861 0.025 Uiso 1 1 calc R
C22 C 0.1730(3) 0.4339(3) 1.3867(3) 0.0244(6) Uani 1 1 d .
H22 H 0.2008 0.4013 1.4655 0.029 Uiso 1 1 calc R
C23 C 0.0349(3) 0.4352(3) 1.3783(3) 0.0261(6) Uani 1 1 d .
H23 H -0.0321 0.4037 1.4511 0.031 Uiso 1 1 calc R
C24 C -0.0031(3) 0.4830(3) 1.2630(3) 0.0256(6) Uani 1 1 d .
H24 H -0.0967 0.4830 1.2562 0.031 Uiso 1 1 calc R
C25 C 0.0947(3) 0.5313(3) 1.1562(3) 0.0239(6) Uani 1 1 d .
H25 H 0.0657 0.5658 1.0780 0.029 Uiso 1 1 calc R
C26 C 0.5963(3) 0.3034(3) 0.5620(3) 0.0289(7) Uani 1 1 d .
H26 H 0.5688 0.3491 0.6264 0.035 Uiso 1 1 calc R
N1 N 0.2874(2) 0.7105(2) 0.9397(2) 0.0198(5) Uani 1 1 d .
N2 N 0.1300(3) 1.0627(2) 0.6958(2) 0.0272(6) Uani 1 1 d .
Cl1 Cl 0.63605(8) 0.43019(7) 0.41535(6) 0.0292(2) Uani 1 1 d .
Cl2 Cl 0.45753(9) 0.20981(8) 0.56467(8) 0.0414(2) Uani 1 1 d .
Cl3 Cl 0.74049(8) 0.19516(8) 0.59704(7) 0.0348(2) Uani 1 1 d .
Fe1 Fe 0.36065(4) 0.24727(4) 1.04422(3) 0.01861(16) 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 B1 C1 109.6(2) 2_667 .
C2 B1 C20 112.5(2) 2_667 .
C1 B1 C20 111.9(2) . .
C2 B1 N1 109.4(2) 2_667 .
C1 B1 N1 107.2(2) . .
C20 B1 N1 106.0(2) . .
C2 C1 C5 107.6(2) . .
C2 C1 B1 125.4(2) . .
C5 C1 B1 126.9(3) . .
C2 C1 Fe1 70.28(14) . .
C5 C1 Fe1 67.32(15) . .
B1 C1 Fe1 130.23(18) . .
C1 C2 C3 107.3(2) . .
C1 C2 B1 124.9(2) . 2_667
C3 C2 B1 127.6(2) . 2_667
C1 C2 Fe1 69.73(14) . .
C3 C2 Fe1 67.75(14) . .
B1 C2 Fe1 131.79(18) 2_667 .
C4 C3 C2 109.4(2) . .
C4 C3 Fe1 69.00(15) . .
C2 C3 Fe1 71.61(15) . .
C3 C4 C5 107.0(2) . .
C3 C4 Fe1 70.21(15) . .
C5 C4 Fe1 69.33(15) . .
C4 C5 C1 108.7(3) . .
C4 C5 Fe1 69.30(16) . .
C1 C5 Fe1 71.80(16) . .
C7 C6 C10 108.4(3) . .
C7 C6 Fe1 69.95(16) . .
C10 C6 Fe1 68.85(15) . .
C6 C7 C8 108.4(3) . .
C6 C7 Fe1 70.01(16) . .
C8 C7 Fe1 69.67(16) . .
C7 C8 C9 108.1(3) . .
C7 C8 Fe1 70.01(17) . .
C9 C8 Fe1 68.74(16) . .
C8 C9 C10 107.8(3) . .
C8 C9 Fe1 70.47(16) . .
C10 C9 Fe1 69.69(15) . .
C6 C10 C9 107.3(3) . .
C6 C10 Fe1 70.31(15) . .
C9 C10 Fe1 69.04(15) . .
N1 C11 C12 123.7(3) . .
C11 C12 C13 120.4(3) . .
N2 C13 C12 123.8(3) . .
N2 C13 C14 120.6(3) . .
C12 C13 C14 115.6(3) . .
C15 C14 C13 119.9(3) . .
N1 C15 C14 123.9(3) . .
C25 C20 C21 116.2(2) . .
C25 C20 B1 122.0(2) . .
C21 C20 B1 121.6(3) . .
C22 C21 C20 122.3(3) . .
C23 C22 C21 119.8(3) . .
C24 C23 C22 119.1(3) . .
C23 C24 C25 120.5(3) . .
C24 C25 C20 122.1(3) . .
Cl3 C26 Cl2 110.63(17) . .
Cl3 C26 Cl1 110.56(17) . .
Cl2 C26 Cl1 110.15(17) . .
C15 N1 C11 116.5(2) . .
C15 N1 B1 122.3(2) . .
C11 N1 B1 121.2(2) . .
C13 N2 C17 119.9(2) . .
C13 N2 C16 121.1(2) . .
C17 N2 C16 118.2(2) . .
C4 Fe1 C5 41.37(11) . .
C4 Fe1 C9 107.98(11) . .
C5 Fe1 C9 136.57(12) . .
C4 Fe1 C10 107.61(11) . .
C5 Fe1 C10 108.63(12) . .
C9 Fe1 C10 41.27(13) . .
C4 Fe1 C3 40.79(12) . .
C5 Fe1 C3 68.52(12) . .
C9 Fe1 C3 110.12(11) . .
C10 Fe1 C3 136.94(11) . .
C4 Fe1 C8 138.00(11) . .
C5 Fe1 C8 177.18(11) . .
C9 Fe1 C8 40.79(12) . .
C10 Fe1 C8 68.68(12) . .
C3 Fe1 C8 112.73(12) . .
C4 Fe1 C7 175.88(10) . .
C5 Fe1 C7 140.02(12) . .
C9 Fe1 C7 68.46(11) . .
C10 Fe1 C7 68.39(12) . .
C3 Fe1 C7 141.75(12) . .
C8 Fe1 C7 40.33(12) . .
C4 Fe1 C6 137.29(12) . .
C5 Fe1 C6 110.85(12) . .
C9 Fe1 C6 68.66(12) . .
C10 Fe1 C6 40.84(11) . .
C3 Fe1 C6 177.64(11) . .
C8 Fe1 C6 67.78(12) . .
C7 Fe1 C6 40.05(13) . .
C4 Fe1 C1 69.07(10) . .
C5 Fe1 C1 40.88(10) . .
C9 Fe1 C1 177.03(11) . .
C10 Fe1 C1 138.65(12) . .
C3 Fe1 C1 67.97(10) . .
C8 Fe1 C1 141.80(11) . .
C7 Fe1 C1 114.48(10) . .
C6 Fe1 C1 113.17(11) . .
C4 Fe1 C2 68.84(10) . .
C5 Fe1 C2 68.28(11) . .
C9 Fe1 C2 139.82(12) . .
C10 Fe1 C2 176.37(11) . .
C3 Fe1 C2 40.63(10) . .
C8 Fe1 C2 114.37(11) . .
C7 Fe1 C2 115.17(11) . .
C6 Fe1 C2 141.52(11) . .
C1 Fe1 C2 39.99(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C2 1.616(4) 2_667
B1 C1 1.619(4) .
B1 C20 1.628(4) .
B1 N1 1.640(4) .
C1 C2 1.432(4) .
C1 C5 1.440(4) .
C1 Fe1 2.091(2) .
C2 C3 1.440(4) .
C2 B1 1.616(4) 2_667
C2 Fe1 2.098(3) .
C3 C4 1.421(4) .
C3 Fe1 2.046(3) .
C4 C5 1.435(4) .
C4 Fe1 2.030(3) .
C5 Fe1 2.031(3) .
C6 C7 1.414(5) .
C6 C10 1.434(4) .
C6 Fe1 2.065(3) .
C7 C8 1.421(4) .
C7 Fe1 2.064(3) .
C8 C9 1.427(4) .
C8 Fe1 2.059(3) .
C9 C10 1.438(5) .
C9 Fe1 2.036(3) .
C10 Fe1 2.045(3) .
C11 N1 1.350(4) .
C11 C12 1.368(4) .
C12 C13 1.402(4) .
C13 N2 1.362(4) .
C13 C14 1.422(4) .
C14 C15 1.367(4) .
C15 N1 1.346(4) .
C16 N2 1.465(4) .
C17 N2 1.463(4) .
C20 C25 1.399(4) .
C20 C21 1.402(4) .
C21 C22 1.396(4) .
C22 C23 1.395(4) .
C23 C24 1.380(4) .
C24 C25 1.394(4) .
C26 Cl3 1.757(3) .
C26 Cl2 1.764(3) .
C26 Cl1 1.770(3) .
