#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034075.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_7034075
loop_
_publ_author_name
'Bacon, Catherine E.'
'Mansour, Liz'
'Hayward, John J.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Intramolecular N-coordination in ketiminoboranes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5284
_journal_page_last               5287
_journal_paper_doi               10.1039/c5dt00196j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H9 B2 F5 N2'
_chemical_formula_sum            'C12 H9 B2 F5 N2'
_chemical_formula_weight         297.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.934(3)
_cell_length_b                   12.290(4)
_cell_length_c                   21.001(7)
_cell_measurement_reflns_used    6665
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.55
_cell_volume                     2564.0(14)
_computing_cell_refinement       'Bruker SAINT, v6.45a'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Mercury v2.3'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25423
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0482
_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)+(0.0792P)²+0.9442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2480
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00196j2.cif
_cod_data_source_block           cmpnd_4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034074--7034076.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7034075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.95396(18) 0.15281(15) 0.94754(8) 0.0272(4) Uani 1 1 d .
B2 B 1.18440(18) 0.06977(16) 0.89253(9) 0.0321(4) Uani 1 1 d .
C10 C 0.93851(14) 0.00635(11) 0.87435(7) 0.0229(3) Uani 1 1 d .
F11 F 0.96545(11) 0.25734(8) 0.92610(5) 0.0373(3) Uani 1 1 d .
N11 N 0.80210(13) 0.11309(11) 0.93741(6) 0.0267(3) Uani 1 1 d .
C11 C 0.79824(15) 0.03043(12) 0.89518(7) 0.0260(3) Uani 1 1 d .
F12 F 0.99393(9) 0.14145(8) 1.00933(4) 0.0346(3) Uani 1 1 d .
N12 N 1.02461(12) 0.06848(10) 0.90209(6) 0.0243(3) Uani 1 1 d .
C12 C 0.67957(17) -0.01955(14) 0.87902(9) 0.0351(4) Uani 1 1 d .
H12 H 0.6790 -0.0794 0.8504 0.036(5) Uiso 1 1 calc R
C13 C 0.56138(17) 0.02071(16) 0.90614(10) 0.0414(4) Uani 1 1 d .
H13 H 0.4772 -0.0114 0.8957 0.055(7) Uiso 1 1 calc R
C14 C 0.56677(18) 0.10685(16) 0.94795(9) 0.0401(4) Uani 1 1 d .
H14 H 0.4862 0.1354 0.9657 0.060(7) Uiso 1 1 calc R
C15 C 0.68972(17) 0.15171(14) 0.96409(9) 0.0337(4) Uani 1 1 d .
H15 H 0.6943 0.2096 0.9940 0.035(5) Uiso 1 1 calc R
F21 F 1.23895(11) -0.01485(12) 0.92687(7) 0.0604(4) Uani 1 1 d .
C21 C 0.96406(15) -0.07917(12) 0.82653(7) 0.0248(3) Uani 1 1 d .
F22 F 1.22888(11) 0.16831(10) 0.91557(6) 0.0507(3) Uani 1 1 d .
C22 C 0.89359(17) -0.07564(14) 0.76899(8) 0.0326(4) Uani 1 1 d .
H22 H 0.8316 -0.0184 0.7610 0.039 Uiso 1 1 calc R
F23 F 1.21234(11) 0.05950(9) 0.82913(5) 0.0451(3) Uani 1 1 d .
C23 C 0.91400(18) -0.15533(15) 0.72380(8) 0.0385(4) Uani 1 1 d .
H23 H 0.8679 -0.1521 0.6842 0.046 Uiso 1 1 calc R
C24 C 1.0015(2) -0.23963(16) 0.73631(9) 0.0433(4) Uani 1 1 d .
H24 H 1.0145 -0.2951 0.7054 0.056(6) Uiso 1 1 calc R
C25 C 1.0705(2) -0.24417(15) 0.79341(9) 0.0428(4) Uani 1 1 d .
H25 H 1.1301 -0.3029 0.8016 0.056(6) Uiso 1 1 calc R
C26 C 1.05316(17) -0.16350(14) 0.83867(8) 0.0322(4) Uani 1 1 d .
H26 H 1.1017 -0.1659 0.8776 0.038(5) 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
F12 B1 F11 112.67(14)
F12 B1 N12 112.31(14)
F11 B1 N12 112.46(13)
F12 B1 N11 111.70(13)
F11 B1 N11 108.78(14)
N12 B1 N11 97.98(12)
F23 B2 F21 111.16(15)
F23 B2 F22 111.01(15)
F21 B2 F22 110.73(16)
F23 B2 N12 108.85(14)
F21 B2 N12 108.50(14)
F22 B2 N12 106.44(14)
N12 C10 C21 128.08(14)
N12 C10 C11 111.78(13)
C21 C10 C11 120.14(13)
C15 N11 C11 121.30(14)
C15 N11 B1 128.58(13)
C11 N11 B1 110.12(12)
N11 C11 C12 121.61(14)
N11 C11 C10 108.42(12)
C12 C11 C10 129.93(14)
C10 N12 B1 111.66(13)
C10 N12 B2 127.50(13)
B1 N12 B2 120.79(12)
C11 C12 C13 117.59(16)
C11 C12 H12 121.2
C13 C12 H12 121.2
C14 C13 C12 120.02(16)
C14 C13 H13 120.0
C12 C13 H13 120.0
C13 C14 C15 119.84(16)
C13 C14 H14 120.1
C15 C14 H14 120.1
N11 C15 C14 119.58(16)
N11 C15 H15 120.2
C14 C15 H15 120.2
C26 C21 C22 120.13(14)
C26 C21 C10 121.14(14)
C22 C21 C10 118.70(14)
C23 C22 C21 119.97(15)
C23 C22 H22 120.0
C21 C22 H22 120.0
C24 C23 C22 119.72(16)
C24 C23 H23 120.1
C22 C23 H23 120.1
C23 C24 C25 120.58(16)
C23 C24 H24 119.7
C25 C24 H24 119.7
C24 C25 C26 120.33(16)
C24 C25 H25 119.8
C26 C25 H25 119.8
C25 C26 C21 119.25(16)
C25 C26 H26 120.4
C21 C26 H26 120.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B1 F12 1.364(2)
B1 F11 1.366(2)
B1 N12 1.574(2)
B1 N11 1.600(2)
B2 F23 1.366(2)
B2 F21 1.377(2)
B2 F22 1.377(2)
B2 N12 1.600(2)
C10 N12 1.2861(19)
C10 C21 1.476(2)
C10 C11 1.490(2)
N11 C15 1.336(2)
N11 C11 1.349(2)
C11 C12 1.372(2)
C12 C13 1.396(2)
C12 H12 0.9500
C13 C14 1.377(3)
C13 H13 0.9500
C14 C15 1.382(3)
C14 H14 0.9500
C15 H15 0.9500
C21 C26 1.387(2)
C21 C22 1.397(2)
C22 C23 1.379(2)
C22 H22 0.9500
C23 C24 1.377(3)
C23 H23 0.9500
C24 C25 1.383(3)
C24 H24 0.9500
C25 C26 1.384(2)
C25 H25 0.9500
C26 H26 0.9500
