#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/37/7003796.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_7003796
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 F10 I2 N2'
_chemical_formula_sum            'C17 H7 B F10 I2 N2'
_chemical_formula_weight         693.86
_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
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                88.476(6)
_cell_angle_beta                 87.593(6)
_cell_angle_gamma                75.717(7)
_cell_formula_units_Z            2
_cell_length_a                   7.372(1)
_cell_length_b                   11.711(2)
_cell_length_c                   13.175(2)
_cell_measurement_temperature    153(2)
_cell_volume                     1101.2(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7532
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0296
_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)+(0.0511P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4253
_reflns_number_total             5015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719722e.txt
_cod_data_source_block           try1_Compound71
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7003796
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3204(5) 0.3541(3) 0.8677(3) 0.0233(7) Uani 1 1 d . . .
C2 C 0.2969(5) 0.2421(3) 0.8921(3) 0.0265(8) Uani 1 1 d . . .
H2 H 0.2000 0.2335 0.9393 0.032 Uiso 1 1 calc R . .
C3 C 0.4138(5) 0.1431(3) 0.8480(3) 0.0253(8) Uani 1 1 d . . .
C4 C 0.3525(6) 0.0303(4) 0.8428(4) 0.0398(10) Uani 1 1 d . . .
H4A H 0.3238 0.0178 0.7726 0.060 Uiso 1 1 calc R . .
H4B H 0.2406 0.0352 0.8869 0.060 Uiso 1 1 calc R . .
H4C H 0.4533 -0.0356 0.8654 0.060 Uiso 1 1 calc R . .
C5 C 0.1585(5) 0.4591(3) 0.8792(3) 0.0291(8) Uani 1 1 d . . .
H5A H 0.2005 0.5236 0.9087 0.044 Uiso 1 1 calc R . .
H5B H 0.0613 0.4386 0.9240 0.044 Uiso 1 1 calc R . .
H5C H 0.1073 0.4838 0.8124 0.044 Uiso 1 1 calc R . .
C6 C 0.4949(5) 0.4769(3) 0.7826(3) 0.0230(7) Uani 1 1 d . . .
C7 C 0.5746(5) 0.5567(3) 0.8313(3) 0.0255(7) Uani 1 1 d . . .
C8 C 0.5857(5) 0.6608(3) 0.7851(3) 0.0334(9) Uani 1 1 d . . .
C9 C 0.5186(6) 0.6894(3) 0.6901(4) 0.0394(10) Uani 1 1 d . . .
C10 C 0.4410(6) 0.6130(4) 0.6391(3) 0.0380(10) Uani 1 1 d . . .
C11 C 0.4310(5) 0.5074(3) 0.6863(3) 0.0323(9) Uani 1 1 d . . .
C12 C 0.6778(4) 0.0613(3) 0.7377(3) 0.0232(7) Uani 1 1 d . . .
C13 C 0.8223(5) -0.0309(3) 0.7699(3) 0.0316(9) Uani 1 1 d . . .
C14 C 0.9312(6) -0.1091(4) 0.7016(4) 0.0418(10) Uani 1 1 d . . .
C15 C 0.8964(6) -0.0958(4) 0.6001(3) 0.0405(10) Uani 1 1 d . . .
C16 C 0.7495(6) -0.0057(3) 0.5660(3) 0.0363(9) Uani 1 1 d . . .
C17 C 0.6443(5) 0.0707(3) 0.6348(3) 0.0285(8) Uani 1 1 d . . .
B1 B 0.6513(5) 0.2582(3) 0.8261(3) 0.0207(8) Uani 1 1 d . . .
N1 N 0.4845(4) 0.3665(2) 0.8280(2) 0.0209(6) Uani 1 1 d . . .
N2 N 0.5783(4) 0.1507(2) 0.8047(2) 0.0220(6) Uani 1 1 d . . .
F1 F 0.6448(3) 0.53000(19) 0.92284(17) 0.0350(5) Uani 1 1 d . . .
F2 F 0.6673(4) 0.7347(2) 0.8321(2) 0.0498(7) Uani 1 1 d . . .
F3 F 0.5297(4) 0.7920(2) 0.6454(2) 0.0571(8) Uani 1 1 d . . .
F4 F 0.3796(4) 0.6387(3) 0.5458(2) 0.0592(8) Uani 1 1 d . . .
F5 F 0.3573(4) 0.4316(2) 0.63747(18) 0.0448(6) Uani 1 1 d . . .
F6 F 0.8570(4) -0.0450(2) 0.86852(19) 0.0489(7) Uani 1 1 d . . .
F7 F 1.0692(4) -0.1971(3) 0.7352(2) 0.0700(9) Uani 1 1 d . . .
F8 F 1.0040(4) -0.1692(2) 0.5331(2) 0.0624(8) Uani 1 1 d . . .
F9 F 0.7182(4) 0.0063(2) 0.46602(19) 0.0540(7) Uani 1 1 d . . .
F10 F 0.5085(4) 0.1598(2) 0.60002(19) 0.0433(6) Uani 1 1 d . . .
I1 I 0.87958(3) 0.27983(2) 0.717416(18) 0.02664(9) Uani 1 1 d . . .
I2 I 0.77175(3) 0.231036(19) 0.989046(17) 0.02499(9) 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'
I I -0.4742 1.8119 '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
N1 C1 C2 119.8(3) . . ?
N1 C1 C5 120.2(3) . . ?
C2 C1 C5 119.9(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
N2 C3 C2 119.3(3) . . ?
N2 C3 C4 119.9(3) . . ?
C2 C3 C4 120.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.2(3) . . ?
C11 C6 N1 120.5(3) . . ?
C7 C6 N1 122.3(3) . . ?
F1 C7 C8 119.2(3) . . ?
F1 C7 C6 119.9(3) . . ?
C8 C7 C6 120.9(3) . . ?
F2 C8 C9 119.5(3) . . ?
F2 C8 C7 120.0(4) . . ?
C9 C8 C7 120.5(4) . . ?
F3 C9 C8 120.1(4) . . ?
F3 C9 C10 119.5(4) . . ?
C8 C9 C10 120.4(4) . . ?
F4 C10 C9 120.8(4) . . ?
F4 C10 C11 120.4(4) . . ?
C9 C10 C11 118.7(4) . . ?
F5 C11 C6 118.3(3) . . ?
F5 C11 C10 119.5(3) . . ?
C6 C11 C10 122.2(4) . . ?
C17 C12 C13 117.5(3) . . ?
C17 C12 N2 120.0(3) . . ?
C13 C12 N2 122.2(3) . . ?
F6 C13 C14 119.1(3) . . ?
F6 C13 C12 119.6(3) . . ?
C14 C13 C12 121.3(4) . . ?
F7 C14 C15 120.6(4) . . ?
F7 C14 C13 119.8(4) . . ?
C15 C14 C13 119.7(4) . . ?
F8 C15 C14 120.1(4) . . ?
F8 C15 C16 119.6(4) . . ?
C14 C15 C16 120.2(4) . . ?
F9 C16 C17 121.5(3) . . ?
F9 C16 C15 119.4(4) . . ?
C17 C16 C15 119.1(4) . . ?
F10 C17 C16 118.2(3) . . ?
F10 C17 C12 119.5(3) . . ?
C16 C17 C12 122.2(3) . . ?
N2 B1 N1 108.1(3) . . ?
N2 B1 I1 113.0(2) . . ?
N1 B1 I1 112.6(2) . . ?
N2 B1 I2 107.0(2) . . ?
N1 B1 I2 107.9(2) . . ?
I1 B1 I2 108.04(15) . . ?
C1 N1 C6 119.1(3) . . ?
C1 N1 B1 118.3(3) . . ?
C6 N1 B1 122.4(3) . . ?
C3 N2 C12 120.0(3) . . ?
C3 N2 B1 118.5(3) . . ?
C12 N2 B1 121.4(3) . . ?
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 N1 1.337(5) . ?
C1 C2 1.391(5) . ?
C1 C5 1.494(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.340(5) . ?
C3 C4 1.501(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.380(5) . ?
C6 C7 1.401(5) . ?
C6 N1 1.428(4) . ?
C7 F1 1.331(4) . ?
C7 C8 1.368(5) . ?
C8 F2 1.345(5) . ?
C8 C9 1.368(6) . ?
C9 F3 1.343(5) . ?
C9 C10 1.378(6) . ?
C10 F4 1.329(5) . ?
C10 C11 1.386(6) . ?
C11 F5 1.339(5) . ?
C12 C17 1.385(5) . ?
C12 C13 1.388(5) . ?
C12 N2 1.424(4) . ?
C13 F6 1.333(4) . ?
C13 C14 1.383(6) . ?
C14 F7 1.339(4) . ?
C14 C15 1.369(6) . ?
C15 F8 1.340(5) . ?
C15 C16 1.392(6) . ?
C16 F9 1.345(5) . ?
C16 C17 1.365(6) . ?
C17 F10 1.342(4) . ?
B1 N2 1.523(5) . ?
B1 N1 1.533(4) . ?
B1 I1 2.222(4) . ?
B1 I2 2.342(4) . ?
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
N1 C1 C2 C3 -20.6(5) . . . . ?
C5 C1 C2 C3 155.2(3) . . . . ?
C1 C2 C3 N2 18.3(5) . . . . ?
C1 C2 C3 C4 -157.8(4) . . . . ?
C11 C6 C7 F1 -177.5(3) . . . . ?
N1 C6 C7 F1 0.4(5) . . . . ?
C11 C6 C7 C8 0.8(5) . . . . ?
N1 C6 C7 C8 178.7(3) . . . . ?
F1 C7 C8 F2 0.1(5) . . . . ?
C6 C7 C8 F2 -178.2(3) . . . . ?
F1 C7 C8 C9 178.5(3) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
F2 C8 C9 F3 -1.8(6) . . . . ?
C7 C8 C9 F3 179.8(4) . . . . ?
F2 C8 C9 C10 177.5(4) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
F3 C9 C10 F4 1.0(6) . . . . ?
C8 C9 C10 F4 -178.3(4) . . . . ?
F3 C9 C10 C11 179.9(4) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C7 C6 C11 F5 178.9(3) . . . . ?
N1 C6 C11 F5 0.9(5) . . . . ?
C7 C6 C11 C10 -1.1(6) . . . . ?
N1 C6 C11 C10 -179.1(4) . . . . ?
F4 C10 C11 F5 -0.6(6) . . . . ?
C9 C10 C11 F5 -179.5(4) . . . . ?
F4 C10 C11 C6 179.4(4) . . . . ?
C9 C10 C11 C6 0.5(6) . . . . ?
C17 C12 C13 F6 -178.5(3) . . . . ?
N2 C12 C13 F6 7.7(6) . . . . ?
C17 C12 C13 C14 1.2(6) . . . . ?
N2 C12 C13 C14 -172.5(4) . . . . ?
F6 C13 C14 F7 -0.1(6) . . . . ?
C12 C13 C14 F7 -179.9(4) . . . . ?
F6 C13 C14 C15 179.7(4) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
F7 C14 C15 F8 -1.9(7) . . . . ?
C13 C14 C15 F8 178.3(4) . . . . ?
F7 C14 C15 C16 178.4(4) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
F8 C15 C16 F9 -0.1(6) . . . . ?
C14 C15 C16 F9 179.6(4) . . . . ?
F8 C15 C16 C17 -178.1(4) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
F9 C16 C17 F10 -0.6(6) . . . . ?
C15 C16 C17 F10 177.2(4) . . . . ?
F9 C16 C17 C12 -178.3(3) . . . . ?
C15 C16 C17 C12 -0.4(6) . . . . ?
C13 C12 C17 F10 -178.6(3) . . . . ?
N2 C12 C17 F10 -4.7(5) . . . . ?
C13 C12 C17 C16 -1.0(6) . . . . ?
N2 C12 C17 C16 172.9(3) . . . . ?
C2 C1 N1 C6 166.2(3) . . . . ?
C5 C1 N1 C6 -9.6(5) . . . . ?
C2 C1 N1 B1 -9.4(5) . . . . ?
C5 C1 N1 B1 174.8(3) . . . . ?
C11 C6 N1 C1 -78.2(4) . . . . ?
C7 C6 N1 C1 103.9(4) . . . . ?
C11 C6 N1 B1 97.2(4) . . . . ?
C7 C6 N1 B1 -80.7(4) . . . . ?
N2 B1 N1 C1 36.7(4) . . . . ?
I1 B1 N1 C1 162.1(2) . . . . ?
I2 B1 N1 C1 -78.7(3) . . . . ?
N2 B1 N1 C6 -138.7(3) . . . . ?
I1 B1 N1 C6 -13.3(4) . . . . ?
I2 B1 N1 C6 105.8(3) . . . . ?
C2 C3 N2 C12 -164.2(3) . . . . ?
C4 C3 N2 C12 12.0(5) . . . . ?
C2 C3 N2 B1 13.8(5) . . . . ?
C4 C3 N2 B1 -170.0(3) . . . . ?
C17 C12 N2 C3 89.2(4) . . . . ?
C13 C12 N2 C3 -97.2(4) . . . . ?
C17 C12 N2 B1 -88.7(4) . . . . ?
C13 C12 N2 B1 84.9(4) . . . . ?
N1 B1 N2 C3 -39.0(4) . . . . ?
I1 B1 N2 C3 -164.2(2) . . . . ?
I2 B1 N2 C3 77.0(3) . . . . ?
N1 B1 N2 C12 138.9(3) . . . . ?
I1 B1 N2 C12 13.7(4) . . . . ?
I2 B1 N2 C12 -105.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21118162
