#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:01:02 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241642.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_7241642
loop_
_publ_author_name
'Li, Huizhen'
'Wang, Ruirui'
'Kang, Jiaxin'
'Li, Shujun'
'Zhou, Ai-Ju'
'Han, Dong-xue'
'Guan, Hong-Yu'
'Austin, Douglas J.'
'Yue, Yanfeng'
_publ_section_title
;
 Syntheses, formation mechanisms and structures of a series of linear
 diborazanes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              404
_journal_page_last               410
_journal_paper_doi               10.1039/D0CE01196G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C9 H28 B2 N2, C4 H8 O'
_chemical_formula_sum            'C13 H36 B2 N2 O'
_chemical_formula_weight         258.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-27 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.972(6)
_cell_angle_beta                 106.036(6)
_cell_angle_gamma                90.602(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1680(6)
_cell_length_b                   9.1913(6)
_cell_length_c                   12.2517(8)
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4640
_cell_measurement_theta_min      5.5420
_cell_volume                     865.90(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5378
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.321
_diffrn_reflns_theta_min         3.832
_exptl_absorpt_coefficient_mu    0.445
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_description       block
_exptl_crystal_F_000             292.0
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0718P)²+0.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             3357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01196g2.cif
_cod_data_source_block           exp_7079
_cod_depositor_comments
'Adding full bibliography for 7241641--7241647.cif.'
_cod_database_code               7241642
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.41454(14) 0.12485(11) 0.23708(9) 0.0326(3) Uani 1 1 d . . . . .
N002 N 0.71892(13) 0.52931(11) 0.23963(9) 0.0165(2) Uani 1 1 d . . . . .
N003 N 0.48529(14) 0.45778(13) 0.33605(10) 0.0201(3) Uani 1 1 d . . . . .
C004 C 0.75655(16) 0.36909(14) 0.20635(11) 0.0186(3) Uani 1 1 d . . . . .
C005 C 0.73344(16) 0.61483(14) 0.14887(11) 0.0189(3) Uani 1 1 d . . . . .
C006 C 0.85234(15) 0.58826(14) 0.35407(10) 0.0179(3) Uani 1 1 d . . . . .
C007 C 0.65194(18) 0.28207(15) 0.08870(12) 0.0243(3) Uani 1 1 d . . . . .
C008 C 0.90496(17) 0.62037(15) 0.12342(12) 0.0230(3) Uani 1 1 d . . . . .
C009 C 0.89571(19) 0.71462(17) 0.03227(12) 0.0271(3) Uani 1 1 d . . . . .
C00A C 0.85639(19) 0.75280(15) 0.40482(12) 0.0262(3) Uani 1 1 d . . . . .
C00B C 0.7067(2) 0.12367(16) 0.07273(14) 0.0299(3) Uani 1 1 d . . . . .
C00C C 0.9994(2) 0.79030(17) 0.51824(13) 0.0298(3) Uani 1 1 d . . . . .
C00D C 0.2334(2) 0.09366(18) 0.20880(14) 0.0321(3) Uani 1 1 d . . . . .
C00E C 0.2118(2) -0.04382(19) 0.25574(15) 0.0377(4) Uani 1 1 d . . . . .
C00F C 0.3604(2) -0.02215(19) 0.36445(14) 0.0362(4) Uani 1 1 d . . . . .
B00G B 0.52295(18) 0.54795(16) 0.24993(13) 0.0196(3) Uani 1 1 d . . . . .
C00H C 0.4981(2) 0.0464(2) 0.32539(19) 0.0457(5) Uani 1 1 d . . . . .
B00I B 0.30667(19) 0.49170(19) 0.36426(14) 0.0258(3) Uani 1 1 d . . . . .
H00F H 0.644(2) 0.5714(17) 0.0806(14) 0.024(4) Uiso 1 1 d . . . . .
H00G H 0.964(2) 0.5622(16) 0.3439(13) 0.019(4) Uiso 1 1 d . . . . .
H00H H 0.8305(18) 0.5344(16) 0.4067(13) 0.017(3) Uiso 1 1 d . . . . .
H00M H 0.812(2) 0.674(2) -0.0417(16) 0.036(5) Uiso 1 1 d . . . . .
H00R H 0.686(2) 0.076(2) 0.1305(16) 0.035(5) Uiso 1 1 d . . . . .
H00I H 0.535(2) 0.2816(17) 0.0854(14) 0.025(4) Uiso 1 1 d . . . . .
H00J H 0.672(2) 0.3264(18) 0.0294(15) 0.028(4) Uiso 1 1 d . . . . .
H00U H 0.980(2) 0.738(2) 0.5748(15) 0.033(4) Uiso 1 1 d . . . . .
H00S H 0.831(3) 0.121(2) 0.0804(17) 0.046(5) Uiso 1 1 d . . . . .
H00V H 1.008(2) 0.896(2) 0.5526(17) 0.048(5) Uiso 1 1 d . . . . .
H00N H 1.007(2) 0.7255(19) 0.0172(15) 0.036(5) Uiso 1 1 d . . . . .
H00P H 0.747(3) 0.778(2) 0.4194(16) 0.043(5) Uiso 1 1 d . . . . .
H00Q H 0.877(2) 0.8080(19) 0.3512(15) 0.032(4) Uiso 1 1 d . . . . .
H00K H 0.994(2) 0.6622(17) 0.1961(14) 0.023(4) Uiso 1 1 d . . . . .
H00O H 0.869(2) 0.815(2) 0.0587(14) 0.031(4) Uiso 1 1 d . . . . .
H00L H 0.933(2) 0.525(2) 0.0967(14) 0.028(4) Uiso 1 1 d . . . . .
H00T H 0.646(2) 0.068(2) -0.0028(16) 0.036(5) Uiso 1 1 d . . . . .
H00W H 1.105(3) 0.763(2) 0.5086(16) 0.043(5) Uiso 1 1 d . . . . .
H5 H 0.514(2) 0.6673(18) 0.2822(13) 0.026(4) Uiso 1 1 d . . . . .
H4 H 0.436(2) 0.5071(17) 0.1604(13) 0.024(4) Uiso 1 1 d . . . . .
H7 H 0.561(2) 0.4759(18) 0.4032(16) 0.027(4) Uiso 1 1 d . . . . .
H6 H 0.481(2) 0.362(2) 0.3057(15) 0.033(4) Uiso 1 1 d . . . . .
H1 H 0.287(2) 0.4166(19) 0.4218(15) 0.035(4) Uiso 1 1 d . . . . .
H3 H 0.316(2) 0.608(2) 0.4130(16) 0.040(5) Uiso 1 1 d . . . . .
H2 H 0.205(2) 0.4728(19) 0.2803(15) 0.034(4) Uiso 1 1 d . . . . .
H19 H 0.7003(19) 0.7132(17) 0.1740(12) 0.018(4) Uiso 1 1 d . . . . .
H17 H 0.8760(19) 0.3657(16) 0.2105(12) 0.016(3) Uiso 1 1 d . . . . .
H18 H 0.7416(19) 0.3230(17) 0.2682(13) 0.022(4) Uiso 1 1 d . . . . .
H16 H 0.186(2) 0.174(2) 0.2457(15) 0.031(4) Uiso 1 1 d . . . . .
H15 H 0.190(2) 0.0751(19) 0.1252(16) 0.033(4) Uiso 1 1 d . . . . .
H13 H 0.228(3) -0.137(2) 0.2010(18) 0.052(6) Uiso 1 1 d . . . . .
H12 H 0.332(3) 0.047(2) 0.4275(17) 0.048(5) Uiso 1 1 d . . . . .
H14 H 0.102(3) -0.044(2) 0.2727(18) 0.052(6) Uiso 1 1 d . . . . .
H11 H 0.393(2) -0.115(2) 0.3886(17) 0.044(5) Uiso 1 1 d . . . . .
H10 H 0.553(3) -0.034(3) 0.284(2) 0.075(7) Uiso 1 1 d . . . . .
H20 H 0.575(3) 0.120(3) 0.384(2) 0.064(7) Uiso 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C00H O001 C00D 108.94(12) . . ?
C005 N002 C004 110.88(9) . . ?
C005 N002 C006 111.01(9) . . ?
C004 N002 C006 104.69(9) . . ?
C005 N002 B00G 105.43(9) . . ?
C004 N002 B00G 112.78(9) . . ?
C006 N002 B00G 112.19(9) . . ?
B00G N003 B00I 113.37(10) . . ?
B00G N003 H7 113.2(11) . . ?
B00I N003 H7 104.8(11) . . ?
B00G N003 H6 108.8(12) . . ?
B00I N003 H6 107.5(12) . . ?
H7 N003 H6 108.9(15) . . ?
N002 C004 C007 117.27(10) . . ?
N002 C004 H17 108.3(9) . . ?
C007 C004 H17 108.9(8) . . ?
N002 C004 H18 105.0(9) . . ?
C007 C004 H18 110.8(9) . . ?
H17 C004 H18 105.9(12) . . ?
N002 C005 C008 116.99(10) . . ?
N002 C005 H00F 105.3(9) . . ?
C008 C005 H00F 111.2(9) . . ?
N002 C005 H19 105.5(9) . . ?
C008 C005 H19 111.4(9) . . ?
H00F C005 H19 105.6(12) . . ?
N002 C006 C00A 116.90(10) . . ?
N002 C006 H00G 107.5(9) . . ?
C00A C006 H00G 110.3(9) . . ?
N002 C006 H00H 105.9(9) . . ?
C00A C006 H00H 108.6(9) . . ?
H00G C006 H00H 107.2(12) . . ?
C00B C007 C004 109.12(12) . . ?
C00B C007 H00I 109.8(10) . . ?
C004 C007 H00I 109.2(10) . . ?
C00B C007 H00J 108.9(10) . . ?
C004 C007 H00J 109.5(10) . . ?
H00I C007 H00J 110.3(14) . . ?
C005 C008 C009 109.19(11) . . ?
C005 C008 H00K 108.9(9) . . ?
C009 C008 H00K 111.2(9) . . ?
C005 C008 H00L 110.3(10) . . ?
C009 C008 H00L 109.8(10) . . ?
H00K C008 H00L 107.4(13) . . ?
C008 C009 H00M 113.0(11) . . ?
C008 C009 H00N 111.3(10) . . ?
H00M C009 H00N 107.7(14) . . ?
C008 C009 H00O 111.4(10) . . ?
H00M C009 H00O 108.4(14) . . ?
H00N C009 H00O 104.7(14) . . ?
C006 C00A C00C 108.94(11) . . ?
C006 C00A H00P 110.3(11) . . ?
C00C C00A H00P 109.7(11) . . ?
C006 C00A H00Q 108.9(10) . . ?
C00C C00A H00Q 110.0(10) . . ?
H00P C00A H00Q 108.9(15) . . ?
C007 C00B H00R 110.8(10) . . ?
C007 C00B H00S 111.4(11) . . ?
H00R C00B H00S 106.7(15) . . ?
C007 C00B H00T 110.4(10) . . ?
H00R C00B H00T 109.2(15) . . ?
H00S C00B H00T 108.2(15) . . ?
C00A C00C H00U 111.6(11) . . ?
C00A C00C H00V 111.5(11) . . ?
H00U C00C H00V 106.7(15) . . ?
C00A C00C H00W 112.3(12) . . ?
H00U C00C H00W 105.9(15) . . ?
H00V C00C H00W 108.6(16) . . ?
O001 C00D C00E 105.23(12) . . ?
O001 C00D H16 108.9(11) . . ?
C00E C00D H16 110.5(11) . . ?
O001 C00D H15 107.1(10) . . ?
C00E C00D H15 111.5(10) . . ?
H16 C00D H15 113.2(14) . . ?
C00D C00E C00F 102.30(13) . . ?
C00D C00E H13 111.2(12) . . ?
C00F C00E H13 107.9(11) . . ?
C00D C00E H14 108.5(12) . . ?
C00F C00E H14 112.2(12) . . ?
H13 C00E H14 114.2(17) . . ?
C00E C00F C00H 101.29(13) . . ?
C00E C00F H12 109.7(12) . . ?
C00H C00F H12 111.2(12) . . ?
C00E C00F H11 112.5(12) . . ?
C00H C00F H11 111.8(12) . . ?
H12 C00F H11 110.1(16) . . ?
N003 B00G N002 111.42(10) . . ?
N003 B00G H5 109.4(8) . . ?
N002 B00G H5 106.4(8) . . ?
N003 B00G H4 111.0(8) . . ?
N002 B00G H4 106.0(8) . . ?
H5 B00G H4 112.5(11) . . ?
O001 C00H C00F 107.20(14) . . ?
O001 C00H H10 103.9(14) . . ?
C00F C00H H10 109.1(15) . . ?
O001 C00H H20 105.0(13) . . ?
C00F C00H H20 115.0(14) . . ?
H10 C00H H20 116(2) . . ?
N003 B00I H1 108.2(9) . . ?
N003 B00I H3 108.8(10) . . ?
H1 B00I H3 107.7(13) . . ?
N003 B00I H2 107.6(9) . . ?
H1 B00I H2 112.3(13) . . ?
H3 B00I H2 112.2(12) . . ?
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
O001 C00H 1.434(2) . ?
O001 C00D 1.4358(19) . ?
N002 C005 1.5073(15) . ?
N002 C004 1.5098(15) . ?
N002 C006 1.5170(15) . ?
N002 B00G 1.6482(16) . ?
N003 B00G 1.5497(17) . ?
N003 B00I 1.6100(17) . ?
N003 H7 0.868(18) . ?
N003 H6 0.884(19) . ?
C004 C007 1.5212(18) . ?
C004 H17 0.964(15) . ?
C004 H18 0.970(16) . ?
C005 C008 1.5194(17) . ?
C005 H00F 0.959(16) . ?
C005 H19 0.965(15) . ?
C006 C00A 1.5181(18) . ?
C006 H00G 0.977(16) . ?
C006 H00H 0.936(15) . ?
C007 C00B 1.5205(19) . ?
C007 H00I 0.945(17) . ?
C007 H00J 0.947(17) . ?
C008 C009 1.5252(18) . ?
C008 H00K 0.988(16) . ?
C008 H00L 0.929(17) . ?
C009 H00M 0.976(19) . ?
C009 H00N 0.983(19) . ?
C009 H00O 0.965(18) . ?
C00A C00C 1.5252(19) . ?
C00A H00P 0.98(2) . ?
C00A H00Q 0.950(18) . ?
C00B H00R 0.953(19) . ?
C00B H00S 0.99(2) . ?
C00B H00T 0.963(19) . ?
C00C H00U 0.960(19) . ?
C00C H00V 0.98(2) . ?
C00C H00W 0.93(2) . ?
C00D C00E 1.512(2) . ?
C00D H16 0.930(18) . ?
C00D H15 0.968(18) . ?
C00E C00F 1.512(2) . ?
C00E H13 1.02(2) . ?
C00E H14 0.97(2) . ?
C00F C00H 1.513(2) . ?
C00F H12 0.99(2) . ?
C00F H11 0.97(2) . ?
B00G H5 1.103(16) . ?
B00G H4 1.119(15) . ?
C00H H10 1.00(3) . ?
C00H H20 0.96(2) . ?
B00I H1 1.118(17) . ?
B00I H3 1.108(19) . ?
B00I H2 1.112(17) . ?
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
C005 N002 C004 C007 -55.21(14) . . . . ?
C006 N002 C004 C007 -174.99(10) . . . . ?
B00G N002 C004 C007 62.76(14) . . . . ?
C004 N002 C005 C008 -59.26(14) . . . . ?
C006 N002 C005 C008 56.67(14) . . . . ?
B00G N002 C005 C008 178.39(11) . . . . ?
C005 N002 C006 C00A 55.20(14) . . . . ?
C004 N002 C006 C00A 174.90(11) . . . . ?
B00G N002 C006 C00A -62.47(14) . . . . ?
N002 C004 C007 C00B -179.01(11) . . . . ?
N002 C005 C008 C009 -178.53(11) . . . . ?
N002 C006 C00A C00C -179.36(11) . . . . ?
C00H O001 C00D C00E -17.33(18) . . . . ?
O001 C00D C00E C00F 34.71(16) . . . . ?
C00D C00E C00F C00H -37.65(17) . . . . ?
B00I N003 B00G N002 171.14(10) . . . . ?
C005 N002 B00G N003 176.83(10) . . . . ?
C004 N002 B00G N003 55.70(13) . . . . ?
C006 N002 B00G N003 -62.22(13) . . . . ?
C00D O001 C00H C00F -7.2(2) . . . . ?
C00E C00F C00H O001 28.38(19) . . . . ?
