#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003795.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_7003795
loop_
_publ_author_name
'Vidovic, Dragoslav'
'Reeske, Gregor'
'Findlater, Michael'
'Cowley, Alan H.'
_publ_section_title
;
 Synthesis and structures of boron dihalides supported by the
 C6F5-substituted β-diketiminate ligand
 [HC(CMe)2(NC6F5)2]− 
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              2293
_journal_page_last               2297
_journal_paper_doi               10.1039/b719722e
_journal_year                    2008
_chemical_formula_moiety         'C17 H7 B Br2 F10 N2'
_chemical_formula_sum            'C17 H7 B Br2 F10 N2'
_chemical_formula_weight         599.88
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.457(5)
_cell_length_b                   11.566(5)
_cell_length_c                   22.002(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1897.6(16)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       φ-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6513
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+9.6125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                1614
_reflns_number_total             2133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719722e.txt
_cod_data_source_block           ccddvgr039_Compound61
_cod_original_sg_symbol_Hall     -p2ac2b
_cod_original_sg_symbol_H-M      pbna
_cod_database_code               7003795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y-1/2, z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6601(7) 0.3317(5) 0.6061(2) 0.0328(12) Uani 1 1 d . . .
C2 C 0.7096(8) 0.2570(5) 0.6524(3) 0.0355(13) Uani 1 1 d . . .
C3 C 0.8150(8) 0.2952(5) 0.7010(3) 0.0429(15) Uani 1 1 d . . .
C4 C 0.8646(9) 0.4089(6) 0.7044(3) 0.0455(15) Uani 1 1 d . . .
C5 C 0.8094(8) 0.4855(5) 0.6603(3) 0.0435(15) Uani 1 1 d . . .
C6 C 0.7074(8) 0.4471(5) 0.6128(3) 0.0368(13) Uani 1 1 d . . .
C7 C 0.3901(7) 0.2912(4) 0.5505(2) 0.0313(12) Uani 1 1 d . . .
C8 C 0.2864(8) 0.3370(5) 0.6038(3) 0.0430(15) Uani 1 1 d . . .
H8A H 0.3234 0.2975 0.6400 0.064 Uiso 1 1 calc R . .
H8B H 0.1606 0.3245 0.5972 0.064 Uiso 1 1 calc R . .
H8C H 0.3089 0.4183 0.6081 0.064 Uiso 1 1 calc R . .
C9 C 0.3031(10) 0.2500 0.5000 0.0370(19) Uani 1 2 d S . .
H9 H 0.1784 0.2500 0.5000 0.044 Uiso 1 2 calc SR . .
B1 B 0.6868(11) 0.2500 0.5000 0.0299(19) Uani 1 2 d S . .
N1 N 0.5704(5) 0.2903(3) 0.55257(19) 0.0276(9) Uani 1 1 d . . .
F1 F 0.6547(5) 0.1467(3) 0.65245(14) 0.0462(9) Uani 1 1 d . . .
F2 F 0.8616(5) 0.2208(3) 0.74505(15) 0.0596(10) Uani 1 1 d . . .
F3 F 0.9633(6) 0.4456(4) 0.75131(18) 0.0670(11) Uani 1 1 d . . .
F4 F 0.8549(6) 0.5974(3) 0.66476(18) 0.0608(10) Uani 1 1 d . . .
F5 F 0.6475(5) 0.5244(3) 0.57192(15) 0.0468(9) Uani 1 1 d . . .
Br1 Br 0.85465(7) 0.11916(4) 0.52738(2) 0.03371(17) 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C2 C1 C6 117.0(5) . . ?
C2 C1 N1 121.3(5) . . ?
C6 C1 N1 121.6(5) . . ?
F1 C2 C1 120.9(5) . . ?
F1 C2 C3 118.2(5) . . ?
C1 C2 C3 121.0(5) . . ?
F2 C3 C4 120.4(6) . . ?
F2 C3 C2 119.7(6) . . ?
C4 C3 C2 119.8(6) . . ?
F3 C4 C3 119.8(6) . . ?
F3 C4 C5 120.3(6) . . ?
C3 C4 C5 120.0(6) . . ?
F4 C5 C6 120.7(6) . . ?
F4 C5 C4 119.6(6) . . ?
C6 C5 C4 119.7(6) . . ?
F5 C6 C5 118.7(5) . . ?
F5 C6 C1 119.0(5) . . ?
C5 C6 C1 122.3(5) . . ?
N1 C7 C9 119.8(5) . . ?
N1 C7 C8 119.4(5) . . ?
C9 C7 C8 120.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C7 123.6(7) . 3_556 ?
C7 C9 H9 118.2 . . ?
C7 C9 H9 118.2 3_556 . ?
N1 B1 N1 110.3(6) 3_556 . ?
N1 B1 Br1 110.54(16) 3_556 3_556 ?
N1 B1 Br1 110.20(16) . 3_556 ?
N1 B1 Br1 110.20(16) 3_556 . ?
N1 B1 Br1 110.54(16) . . ?
Br1 B1 Br1 104.9(4) 3_556 . ?
C7 N1 C1 119.4(4) . . ?
C7 N1 B1 123.2(5) . . ?
C1 N1 B1 117.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(7) . ?
C1 C6 1.389(7) . ?
C1 N1 1.437(7) . ?
C2 F1 1.339(6) . ?
C2 C3 1.398(8) . ?
C3 F2 1.342(7) . ?
C3 C4 1.368(9) . ?
C4 F3 1.337(7) . ?
C4 C5 1.377(9) . ?
C5 F4 1.342(7) . ?
C5 C6 1.367(8) . ?
C6 F5 1.345(6) . ?
C7 N1 1.345(6) . ?
C7 C9 1.372(6) . ?
C7 C8 1.501(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C7 1.372(6) 3_556 ?
C9 H9 0.9300 . ?
B1 N1 1.519(6) 3_556 ?
B1 N1 1.519(6) . ?
B1 Br1 2.054(5) 3_556 ?
B1 Br1 2.054(5) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 173.6(5) . . . . ?
N1 C1 C2 F1 -8.9(8) . . . . ?
C6 C1 C2 C3 -5.0(8) . . . . ?
N1 C1 C2 C3 172.4(5) . . . . ?
F1 C2 C3 F2 1.6(8) . . . . ?
C1 C2 C3 F2 -179.7(5) . . . . ?
F1 C2 C3 C4 -176.1(5) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
F2 C3 C4 F3 1.3(9) . . . . ?
C2 C3 C4 F3 179.1(5) . . . . ?
F2 C3 C4 C5 -177.2(5) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
F3 C4 C5 F4 -0.1(9) . . . . ?
C3 C4 C5 F4 178.3(5) . . . . ?
F3 C4 C5 C6 -179.5(5) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
F4 C5 C6 F5 -2.6(9) . . . . ?
C4 C5 C6 F5 176.7(5) . . . . ?
F4 C5 C6 C1 178.9(5) . . . . ?
C4 C5 C6 C1 -1.7(9) . . . . ?
C2 C1 C6 F5 -173.8(5) . . . . ?
N1 C1 C6 F5 8.8(8) . . . . ?
C2 C1 C6 C5 4.7(9) . . . . ?
N1 C1 C6 C5 -172.8(5) . . . . ?
N1 C7 C9 C7 -1.4(3) . . . 3_556 ?
C8 C7 C9 C7 178.9(5) . . . 3_556 ?
C9 C7 N1 C1 -178.8(4) . . . . ?
C8 C7 N1 C1 0.9(7) . . . . ?
C9 C7 N1 B1 2.7(6) . . . . ?
C8 C7 N1 B1 -177.6(4) . . . . ?
C2 C1 N1 C7 93.2(6) . . . . ?
C6 C1 N1 C7 -89.4(6) . . . . ?
C2 C1 N1 B1 -88.2(6) . . . . ?
C6 C1 N1 B1 89.1(6) . . . . ?
N1 B1 N1 C7 -1.4(3) 3_556 . . . ?
Br1 B1 N1 C7 121.0(5) 3_556 . . . ?
Br1 B1 N1 C7 -123.5(5) . . . . ?
N1 B1 N1 C1 -179.9(4) 3_556 . . . ?
Br1 B1 N1 C1 -57.5(5) 3_556 . . . ?
Br1 B1 N1 C1 58.0(5) . . . . ?
