#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:11:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178639 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/50/4075035.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_4075035
loop_
_publ_author_name
'Fang, Xiangdong'
'Yang, Hong'
'Kampf, Jeff W.'
'Banaszak Holl, Mark M.'
'Ashe, Arthur J.'
_publ_section_title
;
 Syntheses of Ring-Fused B−N Heteroaromatic Compounds
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              513
_journal_paper_doi               10.1021/om058048e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C8 H8 B N'
_chemical_formula_weight         128.96
_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                 114.284(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.961(2)
_cell_length_b                   5.9890(18)
_cell_length_c                   8.112(2)
_cell_measurement_temperature    123(2)
_cell_volume                     352.55(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1533
_diffrn_reflns_theta_full        35.02
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0405
_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)+(0.0738P)²+0.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1290
_reflns_number_total             1533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om058048e.cif
_cod_data_source_block           yh150
_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_cell_volume        352.56(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075035
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
N1 N 0.96268(7) 0.10757(9) 0.01116(7) 0.02052(14) Uani 0.50 1 d P
B1 B 0.96268(7) 0.10757(9) 0.01116(7) 0.02052(14) Uani 0.50 1 d P
C1 C 0.67348(9) 0.01933(13) -0.24333(9) 0.03121(17) Uani 1 1 d .
H1 H 0.5435(16) 0.061(2) -0.3276(14) 0.041(3) Uiso 1 1 d .
C2 C 0.77618(9) 0.16383(11) -0.11088(9) 0.02715(16) Uani 1 1 d .
H2 H 0.7239(17) 0.312(2) -0.0966(16) 0.048(3) Uiso 1 1 d .
C3 C 1.08056(10) 0.25475(10) 0.15498(9) 0.02835(16) Uani 1 1 d .
H3 H 1.0312(17) 0.398(2) 0.1723(15) 0.045(3) Uiso 1 1 d .
C4 C 1.25425(10) 0.19173(12) 0.26584(9) 0.03159(18) Uani 1 1 d .
H4 H 1.3366(19) 0.293(3) 0.3661(18) 0.061(4) Uiso 1 1 d .
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
N1 0.0229(3) 0.0188(2) 0.0211(2) 0.00011(17) 0.01027(19) 0.00077(17)
B1 0.0229(3) 0.0188(2) 0.0211(2) 0.00011(17) 0.01027(19) 0.00077(17)
C1 0.0231(3) 0.0387(4) 0.0289(3) 0.0053(2) 0.0077(2) -0.0007(2)
C2 0.0282(3) 0.0237(3) 0.0323(3) 0.0034(2) 0.0152(2) 0.0047(2)
C3 0.0414(4) 0.0204(3) 0.0296(3) -0.0010(2) 0.0210(3) 0.0002(2)
C4 0.0379(4) 0.0314(3) 0.0251(3) -0.0054(2) 0.0126(2) -0.0119(3)
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_1
_geom_angle_site_symmetry_3
C2 N1 C3 123.37(6) . .
C2 N1 B1 118.44(6) . 3_755
C3 N1 B1 118.19(7) . 3_755
C2 N1 N1 118.44(6) . 3_755
C3 N1 N1 118.19(7) . 3_755
B1 N1 N1 0.00(5) 3_755 3_755
C2 C1 C4 121.35(6) . 3_755
C1 C2 N1 120.48(6) . .
C4 C3 N1 120.55(6) . .
C3 C4 C1 120.98(6) . 3_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.4454(9) .
N1 C3 1.4554(9) .
N1 B1 1.4611(11) 3_755
N1 N1 1.4611(11) 3_755
C1 C2 1.3599(10) .
C1 C4 1.4313(11) 3_755
C3 C4 1.3566(11) .
C4 C1 1.4313(11) 3_755
