#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/51/1515117.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_1515117
loop_
_publ_author_name
'Marwitz, Adam J. V.'
'Lamm, Ashley N.'
'Zakharov, Lev N.'
'Vasiliu, Monica'
'Dixon, David A.'
'Liu, Shih-Yuan'
_publ_section_title
;
 BN-substituted diphenylacetylene: a basic model for conjugated π-systems
 containing the BN bond pair
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              825
_journal_paper_doi               10.1039/c1sc00500f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C10 H10 B2 N2'
_chemical_formula_weight         179.82
_chemical_name_systematic
;

?

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.076(6)
_cell_length_b                   9.301(3)
_cell_length_c                   10.997(3)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      3.06
_cell_volume                     1951.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9364
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0463
_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)+(0.0475P)²+0.3261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1490
_reflns_number_total             2125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00500f.txt
_cod_data_source_block           liu60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1951.1(10)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1515117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
N1 N 0.37741(8) 0.09010(15) 0.19502(12) 0.0348(4) Uani 1 1 d
N2 N 0.57515(8) -0.30599(15) 0.38015(13) 0.0360(4) Uani 1 1 d
B1 B 0.36983(10) 0.04068(19) 0.31694(16) 0.0308(4) Uani 1 1 d
B2 B 0.51903(10) -0.26120(19) 0.45777(17) 0.0314(4) Uani 1 1 d
C1 C 0.33583(10) 0.19310(19) 0.14516(16) 0.0400(4) Uani 1 1 d
C2 C 0.28294(10) 0.25244(19) 0.20983(17) 0.0410(5) Uani 1 1 d
C3 C 0.26966(9) 0.20815(19) 0.33054(17) 0.0409(4) Uani 1 1 d
C4 C 0.30961(9) 0.10596(18) 0.38546(16) 0.0367(4) Uani 1 1 d
C5 C 0.42214(9) -0.07060(17) 0.36693(14) 0.0339(4) Uani 1 1 d
C6 C 0.46454(9) -0.15497(17) 0.40696(14) 0.0343(4) Uani 1 1 d
C7 C 0.51957(9) -0.32486(18) 0.58305(15) 0.0345(4) Uani 1 1 d
C8 C 0.57066(10) -0.42005(18) 0.61355(16) 0.0391(4) Uani 1 1 d
C9 C 0.62351(9) -0.45874(19) 0.53015(18) 0.0412(5) Uani 1 1 d
C10 C 0.62532(9) -0.40181(18) 0.41637(17) 0.0395(4) Uani 1 1 d
H1N H 0.4117(10) 0.0596(19) 0.1497(17) 0.042(5) Uiso 1 1 d
H2N H 0.5797(10) -0.270(2) 0.2985(19) 0.056(6) Uiso 1 1 d
H1 H 0.3465(9) 0.2187(19) 0.0586(18) 0.053(5) Uiso 1 1 d
H2 H 0.2539(10) 0.329(2) 0.1738(17) 0.054(5) Uiso 1 1 d
H3 H 0.2307(10) 0.2560(19) 0.3723(17) 0.046(5) Uiso 1 1 d
H4 H 0.2994(10) 0.0819(18) 0.4694(17) 0.048(5) Uiso 1 1 d
H7 H 0.4856(10) -0.3024(19) 0.6422(18) 0.050(5) Uiso 1 1 d
H8 H 0.5720(10) -0.4656(19) 0.6964(17) 0.051(5) Uiso 1 1 d
H9 H 0.6606(9) -0.5242(19) 0.5534(15) 0.042(5) Uiso 1 1 d
H10 H 0.6624(9) -0.4290(18) 0.3529(17) 0.049(5) 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 0.0377(8) 0.0387(8) 0.0280(8) 0.0002(6) 0.0043(6) 0.0032(7)
N2 0.0413(8) 0.0369(8) 0.0296(8) 0.0003(6) 0.0020(6) -0.0013(7)
B1 0.0339(10) 0.0306(9) 0.0278(10) -0.0004(7) -0.0001(8) -0.0051(8)
B2 0.0355(10) 0.0287(9) 0.0300(10) -0.0020(7) -0.0015(8) -0.0021(8)
C1 0.0451(11) 0.0456(10) 0.0293(9) 0.0073(8) -0.0036(8) 0.0009(9)
C2 0.0379(10) 0.0403(10) 0.0448(11) 0.0076(8) -0.0057(8) 0.0026(8)
C3 0.0340(10) 0.0417(10) 0.0471(11) 0.0011(8) 0.0070(8) 0.0038(8)
C4 0.0396(10) 0.0386(9) 0.0320(9) 0.0031(7) 0.0058(8) -0.0019(8)
C5 0.0400(10) 0.0361(9) 0.0256(8) -0.0009(7) 0.0035(7) -0.0012(8)
C6 0.0430(10) 0.0354(9) 0.0244(8) -0.0017(6) 0.0024(7) 0.0000(8)
C7 0.0386(10) 0.0364(9) 0.0285(9) -0.0007(7) 0.0012(8) 0.0013(8)
C8 0.0457(11) 0.0376(9) 0.0340(10) 0.0031(8) -0.0079(8) -0.0014(8)
C9 0.0354(10) 0.0357(10) 0.0526(12) -0.0025(8) -0.0119(9) 0.0051(8)
C10 0.0342(9) 0.0382(10) 0.0463(11) -0.0068(8) 0.0018(8) 0.0002(8)
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
C1 N1 B1 123.22(16)
C10 N2 B2 122.66(15)
N1 B1 C4 114.79(15)
N1 B1 C5 119.16(15)
C4 B1 C5 126.04(15)
N2 B2 C7 115.34(16)
N2 B2 C6 118.39(15)
C7 B2 C6 126.27(16)
C2 C1 N1 120.72(17)
C1 C2 C3 120.60(17)
C4 C3 C2 121.37(17)
C3 C4 B1 119.24(16)
C6 C5 B1 178.17(18)
C5 C6 B2 179.45(18)
C8 C7 B2 119.27(17)
C7 C8 C9 121.25(17)
C10 C9 C8 121.18(17)
C9 C10 N2 120.30(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.359(2)
N1 B1 1.425(2)
N2 C10 1.367(2)
N2 B2 1.431(2)
B1 C4 1.502(3)
B1 C5 1.539(3)
B2 C7 1.500(2)
B2 C6 1.539(2)
C1 C2 1.352(3)
C2 C3 1.413(3)
C3 C4 1.360(2)
C5 C6 1.210(2)
C7 C8 1.359(2)
C8 C9 1.410(3)
C9 C10 1.359(3)
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
C1 N1 B1 C4 2.9(2)
C1 N1 B1 C5 -176.74(15)
C10 N2 B2 C7 1.0(2)
C10 N2 B2 C6 -178.84(15)
B1 N1 C1 C2 -1.6(3)
N1 C1 C2 C3 -0.2(3)
C1 C2 C3 C4 0.5(3)
C2 C3 C4 B1 1.0(3)
N1 B1 C4 C3 -2.6(2)
C5 B1 C4 C3 177.05(16)
N1 B1 C5 C6 83(5)
C4 B1 C5 C6 -96(5)
B1 C5 C6 B2 -18(22)
N2 B2 C6 C5 -64(19)
C7 B2 C6 C5 116(19)
N2 B2 C7 C8 -1.3(2)
C6 B2 C7 C8 178.56(15)
B2 C7 C8 C9 0.7(3)
C7 C8 C9 C10 0.2(3)
C8 C9 C10 N2 -0.5(3)
B2 N2 C10 C9 -0.1(3)
