#------------------------------------------------------------------------------
#$Date: 2018-08-19 20:01:49 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/62/4076290.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_4076290
loop_
_publ_author_name
'Pan, Jun'
'Kampf, Jeff W.'
'Ashe, Arthur J.'
_publ_section_title
;
 1,2-Azaboratabenzene: A Heterocyclic π-Ligand with an Adjustable
 Basicity at Nitrogen
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5626
_journal_page_last               5629
_journal_paper_doi               10.1021/om049399g
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C10 H10 B N'
_chemical_formula_sum            'C10 H10 B N'
_chemical_formula_weight         155.00
_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                 93.682(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6105(13)
_cell_length_b                   5.5260(7)
_cell_length_c                   7.8636(10)
_cell_measurement_reflns_used    627
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      4.25
_cell_volume                     416.76(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5018
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0448
_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)+(0.0507P)²+0.0447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                693
_reflns_number_total             1031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049399gsi20040803_021848.cif
_cod_data_source_block           jpa
_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      P2(1)/c
_cod_database_code               4076290
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32391(14) 0.1837(2) 0.50378(17) 0.0284(3) Uani 0.75 1 d P A 1
N1 N 0.32391(14) 0.1837(2) 0.50378(17) 0.0284(3) Uani 0.25 1 d P A 2
H1 H 0.3529(15) 0.314(3) 0.576(2) 0.036(4) Uiso 1 1 d . B 2
C2 C 0.18722(14) 0.1768(3) 0.44114(18) 0.0315(4) Uani 1 1 d . . .
H2 H 0.1209(16) 0.303(3) 0.471(2) 0.041(4) Uiso 1 1 d . . .
N5 N 0.36629(14) -0.1896(2) 0.35302(17) 0.0291(3) Uani 0.25 1 d P A 1
C5 C 0.36629(14) -0.1896(2) 0.35302(17) 0.0291(3) Uani 0.75 1 d P A 2
H5 H 0.4254(16) -0.312(3) 0.3216(19) 0.037(4) Uiso 1 1 d . C 2
C3 C 0.13872(14) -0.0107(3) 0.33525(18) 0.0337(4) Uani 1 1 d . A .
H3 H 0.0403(16) -0.018(3) 0.2949(18) 0.033(4) Uiso 1 1 d . . .
C4 C 0.22951(15) -0.1916(3) 0.29156(19) 0.0317(4) Uani 1 1 d . . .
H4 H 0.1947(15) -0.319(3) 0.210(2) 0.040(4) Uiso 1 1 d . . .
C6 C 0.42172(13) -0.0011(3) 0.46379(17) 0.0249(3) Uani 0.50 1 d P . 1
B1 B 0.42172(13) -0.0011(3) 0.46379(17) 0.0249(3) Uani 0.50 1 d P . 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0343(8) 0.0237(7) 0.0273(7) -0.0006(5) 0.0017(6) -0.0003(5)
N1 0.0343(8) 0.0237(7) 0.0273(7) -0.0006(5) 0.0017(6) -0.0003(5)
C2 0.0320(8) 0.0321(7) 0.0309(8) 0.0033(6) 0.0049(6) 0.0072(6)
N5 0.0311(7) 0.0256(7) 0.0311(8) -0.0027(5) 0.0059(6) 0.0001(5)
C5 0.0311(7) 0.0256(7) 0.0311(8) -0.0027(5) 0.0059(6) 0.0001(5)
C3 0.0279(7) 0.0434(8) 0.0298(8) 0.0071(7) 0.0010(6) -0.0014(6)
C4 0.0329(8) 0.0341(8) 0.0282(8) -0.0036(6) 0.0019(6) -0.0063(6)
C6 0.0308(8) 0.0228(7) 0.0216(7) 0.0026(5) 0.0057(6) -0.0018(5)
B1 0.0308(8) 0.0228(7) 0.0216(7) 0.0026(5) 0.0057(6) -0.0018(5)
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'
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_3
C2 C1 C6 121.72(13) .
C1 C2 C3 120.77(12) .
C4 N5 C6 121.91(12) .
C4 C3 C2 119.61(13) .
N5 C4 C3 120.80(13) .
C1 C6 N5 115.18(12) .
C1 C6 C6 122.62(15) 3_656
N5 C6 C6 122.20(15) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3736(19) .
C1 C6 1.4365(18) .
C2 C3 1.391(2) .
N5 C4 1.371(2) .
N5 C6 1.4383(18) .
C3 C4 1.385(2) .
C6 C6 1.574(3) 3_656
