#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:16:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178556 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/64/4066408.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_4066408
loop_
_publ_author_name
'Eckensberger, U. David'
'Weber, Mitra'
'Wildt, Julia'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Reactivity of [(C5Me5)Fe(C5H4BBr2)] and [(OC)3Mn(C5H4BBr2)] toward
 Et3SiH: Facile Access to [(OC)3Mn(C5H4BH2)]2and to Boron-Bridged
 Dinuclear Organometallics†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5301
_journal_paper_doi               10.1021/om1004513
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C16 H12 B2 Mn2 O6'
_chemical_formula_weight         431.76
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.100(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6618(9)
_cell_length_b                   11.1029(11)
_cell_length_c                   12.2334(18)
_cell_measurement_reflns_used    4248
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.4
_cell_volume                     884.7(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.7694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0402
_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)+(0.0229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                1178
_reflns_number_total             1651
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om1004513_si_001.cif
_cod_data_source_block           wa519
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066408
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'
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
Mn1 Mn 0.73748(7) 0.71460(4) 0.56957(4) 0.02537(15) Uani 1 1 d .
B1 B 0.9075(6) 0.9514(4) 0.4588(4) 0.0320(10) Uani 1 1 d .
H1A H 0.922(5) 0.931(3) 0.373(3) 0.030(9) Uiso 1 1 d .
H1B H 1.084(5) 0.935(3) 0.527(3) 0.043(10) Uiso 1 1 d .
C1 C 0.8414(6) 0.6347(3) 0.4664(3) 0.0368(9) Uani 1 1 d .
O1 O 0.9076(5) 0.5853(3) 0.3984(2) 0.0586(9) Uani 1 1 d .
C2 C 0.9794(5) 0.7104(3) 0.6681(3) 0.0351(8) Uani 1 1 d .
O2 O 1.1352(4) 0.7096(3) 0.7311(2) 0.0561(8) Uani 1 1 d .
C3 C 0.6531(5) 0.5782(4) 0.6260(3) 0.0367(9) Uani 1 1 d .
O3 O 0.5971(5) 0.4911(3) 0.6616(3) 0.0594(9) Uani 1 1 d .
C11 C 0.7258(5) 0.8954(3) 0.5042(3) 0.0273(8) Uani 1 1 d .
C12 C 0.6859(5) 0.8973(3) 0.6155(3) 0.0300(8) Uani 1 1 d .
H12 H 0.7666 0.9383 0.6777 0.036 Uiso 1 1 calc R
C13 C 0.5083(5) 0.8290(3) 0.6180(3) 0.0376(9) Uani 1 1 d .
H13 H 0.4499 0.8159 0.6814 0.045 Uiso 1 1 calc R
C14 C 0.4318(5) 0.7828(4) 0.5077(3) 0.0381(8) Uani 1 1 d .
H14 H 0.3142 0.7331 0.4852 0.046 Uiso 1 1 calc R
C15 C 0.5626(5) 0.8242(3) 0.4385(3) 0.0336(9) Uani 1 1 d .
H15 H 0.5457 0.8078 0.3609 0.040 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 Mn1 C2 92.00(17) . .
C1 Mn1 C3 92.95(19) . .
C2 Mn1 C3 91.67(16) . .
C1 Mn1 C15 89.09(15) . .
C2 Mn1 C15 141.57(16) . .
C3 Mn1 C15 126.65(14) . .
C1 Mn1 C12 139.07(16) . .
C2 Mn1 C12 91.09(15) . .
C3 Mn1 C12 127.74(17) . .
C15 Mn1 C12 64.54(13) . .
C1 Mn1 C14 113.69(15) . .
C2 Mn1 C14 153.10(17) . .
C3 Mn1 C14 94.69(16) . .
C15 Mn1 C14 38.30(14) . .
C12 Mn1 C14 64.52(14) . .
C1 Mn1 C11 100.86(16) . .
C2 Mn1 C11 103.31(15) . .
C3 Mn1 C11 159.12(16) . .
C15 Mn1 C11 39.20(12) . .
C12 Mn1 C11 39.10(13) . .
C14 Mn1 C11 65.48(14) . .
C1 Mn1 C13 151.78(15) . .
C2 Mn1 C13 114.61(16) . .
C3 Mn1 C13 95.38(17) . .
C15 Mn1 C13 64.42(15) . .
C12 Mn1 C13 38.18(14) . .
C14 Mn1 C13 38.78(14) . .
C11 Mn1 C13 65.29(14) . .
C11 B1 B1 122.3(4) . 3_776
C11 B1 H1A 119.2(18) . .
B1 B1 H1A 118.5(19) 3_776 .
C11 B1 H1B 112.2(17) . .
B1 B1 H1B 45.6(17) 3_776 .
H1A B1 H1B 110(2) . .
O1 C1 Mn1 178.5(3) . .
O2 C2 Mn1 178.9(4) . .
O3 C3 Mn1 179.3(3) . .
C12 C11 C15 105.5(3) . .
C12 C11 B1 129.8(3) . .
C15 C11 B1 124.7(3) . .
C12 C11 Mn1 70.3(2) . .
C15 C11 Mn1 70.19(18) . .
B1 C11 Mn1 122.2(2) . .
C13 C12 C11 109.5(3) . .
C13 C12 Mn1 71.3(2) . .
C11 C12 Mn1 70.6(2) . .
C13 C12 H12 125.3 . .
C11 C12 H12 125.3 . .
Mn1 C12 H12 124.5 . .
C12 C13 C14 107.9(4) . .
C12 C13 Mn1 70.5(2) . .
C14 C13 Mn1 70.4(2) . .
C12 C13 H13 126.1 . .
C14 C13 H13 126.1 . .
Mn1 C13 H13 124.6 . .
C15 C14 C13 107.7(3) . .
C15 C14 Mn1 70.66(17) . .
C13 C14 Mn1 70.84(18) . .
C15 C14 H14 126.1 . .
C13 C14 H14 126.1 . .
Mn1 C14 H14 124.0 . .
C14 C15 C11 109.4(3) . .
C14 C15 Mn1 71.04(19) . .
C11 C15 Mn1 70.61(17) . .
C14 C15 H15 125.3 . .
C11 C15 H15 125.3 . .
Mn1 C15 H15 124.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C1 1.796(4) .
Mn1 C2 1.799(3) .
Mn1 C3 1.802(4) .
Mn1 C15 2.151(3) .
Mn1 C12 2.152(4) .
Mn1 C14 2.155(3) .
Mn1 C11 2.156(3) .
Mn1 C13 2.161(4) .
B1 C11 1.563(6) .
B1 B1 1.783(8) 3_776
B1 H1A 1.09(4) .
B1 H1B 1.30(3) .
C1 O1 1.158(5) .
C2 O2 1.156(4) .
C3 O3 1.155(4) .
C11 C12 1.442(5) .
C11 C15 1.445(4) .
C12 C13 1.411(5) .
C12 H12 0.9500 .
C13 C14 1.433(5) .
C13 H13 0.9500 .
C14 C15 1.413(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C2 Mn1 C1 O1 -118(14) .
C3 Mn1 C1 O1 151(14) .
C15 Mn1 C1 O1 24(14) .
C12 Mn1 C1 O1 -24(14) .
C14 Mn1 C1 O1 54(14) .
C11 Mn1 C1 O1 -14(14) .
C13 Mn1 C1 O1 44(14) .
C1 Mn1 C2 O2 105(20) .
C3 Mn1 C2 O2 -162(20) .
C15 Mn1 C2 O2 14(20) .
C12 Mn1 C2 O2 -34(20) .
C14 Mn1 C2 O2 -58(20) .
C11 Mn1 C2 O2 4(20) .
C13 Mn1 C2 O2 -65(20) .
C1 Mn1 C3 O3 -105(35) .
C2 Mn1 C3 O3 163(35) .
C15 Mn1 C3 O3 -14(35) .
C12 Mn1 C3 O3 70(35) .
C14 Mn1 C3 O3 9(35) .
C11 Mn1 C3 O3 27(36) .
C13 Mn1 C3 O3 48(35) .
B1 B1 C11 C12 -7.9(6) 3_776
B1 B1 C11 C15 174.8(4) 3_776
B1 B1 C11 Mn1 -98.2(4) 3_776
C1 Mn1 C11 C12 -169.6(2) .
C2 Mn1 C11 C12 -74.9(2) .
C3 Mn1 C11 C12 59.8(5) .
C15 Mn1 C11 C12 115.5(3) .
C14 Mn1 C11 C12 79.1(2) .
C13 Mn1 C11 C12 36.31(19) .
C1 Mn1 C11 C15 74.9(3) .
C2 Mn1 C11 C15 169.6(2) .
C3 Mn1 C11 C15 -55.6(5) .
C12 Mn1 C11 C15 -115.5(3) .
C14 Mn1 C11 C15 -36.3(2) .
C13 Mn1 C11 C15 -79.2(2) .
C1 Mn1 C11 B1 -44.3(3) .
C2 Mn1 C11 B1 50.4(3) .
C3 Mn1 C11 B1 -174.8(4) .
C15 Mn1 C11 B1 -119.2(4) .
C12 Mn1 C11 B1 125.3(3) .
C14 Mn1 C11 B1 -155.6(3) .
C13 Mn1 C11 B1 161.6(3) .
C15 C11 C12 C13 0.8(4) .
B1 C11 C12 C13 -176.9(3) .
Mn1 C11 C12 C13 -61.0(2) .
C15 C11 C12 Mn1 61.8(2) .
B1 C11 C12 Mn1 -115.9(4) .
C1 Mn1 C12 C13 135.2(3) .
C2 Mn1 C12 C13 -130.5(2) .
C3 Mn1 C12 C13 -37.6(3) .
C15 Mn1 C12 C13 80.3(2) .
C14 Mn1 C12 C13 37.7(2) .
C11 Mn1 C12 C13 119.5(3) .
C1 Mn1 C12 C11 15.7(3) .
C2 Mn1 C12 C11 110.0(2) .
C3 Mn1 C12 C11 -157.1(2) .
C15 Mn1 C12 C11 -39.2(2) .
C14 Mn1 C12 C11 -81.8(2) .
C13 Mn1 C12 C11 -119.5(3) .
C11 C12 C13 C14 -0.2(4) .
Mn1 C12 C13 C14 -60.8(2) .
C11 C12 C13 Mn1 60.5(2) .
C1 Mn1 C13 C12 -102.4(4) .
C2 Mn1 C13 C12 56.7(3) .
C3 Mn1 C13 C12 151.0(2) .
C15 Mn1 C13 C12 -80.7(2) .
C14 Mn1 C13 C12 -118.2(3) .
C11 Mn1 C13 C12 -37.2(2) .
C1 Mn1 C13 C14 15.7(4) .
C2 Mn1 C13 C14 174.9(2) .
C3 Mn1 C13 C14 -90.8(2) .
C15 Mn1 C13 C14 37.5(2) .
C12 Mn1 C13 C14 118.2(3) .
C11 Mn1 C13 C14 81.0(2) .
C12 C13 C14 C15 -0.5(4) .
Mn1 C13 C14 C15 -61.4(2) .
C12 C13 C14 Mn1 60.9(2) .
C1 Mn1 C14 C15 -54.3(3) .
C2 Mn1 C14 C15 107.3(4) .
C3 Mn1 C14 C15 -149.6(2) .
C12 Mn1 C14 C15 80.5(2) .
C11 Mn1 C14 C15 37.2(2) .
C13 Mn1 C14 C15 117.6(3) .
C1 Mn1 C14 C13 -171.9(2) .
C2 Mn1 C14 C13 -10.3(5) .
C3 Mn1 C14 C13 92.8(2) .
C15 Mn1 C14 C13 -117.6(3) .
C12 Mn1 C14 C13 -37.1(2) .
C11 Mn1 C14 C13 -80.5(2) .
C13 C14 C15 C11 1.0(4) .
Mn1 C14 C15 C11 -60.5(2) .
C13 C14 C15 Mn1 61.5(2) .
C12 C11 C15 C14 -1.1(4) .
B1 C11 C15 C14 176.7(3) .
Mn1 C11 C15 C14 60.7(2) .
C12 C11 C15 Mn1 -61.9(2) .
B1 C11 C15 Mn1 116.0(3) .
C1 Mn1 C15 C14 131.9(2) .
C2 Mn1 C15 C14 -136.0(3) .
C3 Mn1 C15 C14 38.9(3) .
C12 Mn1 C15 C14 -80.5(2) .
C11 Mn1 C15 C14 -119.5(3) .
C13 Mn1 C15 C14 -38.0(2) .
C1 Mn1 C15 C11 -108.5(3) .
C2 Mn1 C15 C11 -16.4(4) .
C3 Mn1 C15 C11 158.5(2) .
C12 Mn1 C15 C11 39.1(2) .
C14 Mn1 C15 C11 119.5(3) .
C13 Mn1 C15 C11 81.6(2) .
