#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241643.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_7241643
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_sum            'C2 H14 B2 N2'
_chemical_formula_weight         87.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-06-15 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.921(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7493(12)
_cell_length_b                   10.0768(15)
_cell_length_c                   8.8384(15)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.5589
_cell_measurement_theta_min      2.7080
_cell_volume                     669.90(19)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7644
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1300
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0741
_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)+(0.0638P)²+0.1747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                723
_reflns_number_total             1300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01196g2.cif
_cod_data_source_block           xn_14_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241641--7241647.cif.
;
_cod_database_code               7241643
_shelx_res_file
;


    xn_14_3.res created by SHELXL-2014/7

TITL xn_14_3 in P2(1)/c
CELL 0.71073   7.74930  10.07680   8.83840  90.0000 103.9210  90.0000
ZERR    4.00   0.00120   0.00150   0.00150   0.0000   0.0097   0.0000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C  H  B  N
UNIT 8  56  8  8
L.S. 10
ACTA
BOND
FMAP 2
PLAN 5
sadi b1 h1 b1 h2 b1 h3 b2 h4 b2 h5
SIZE 0.12 0.22 0.42
TEMP 23.000
WGHT    0.063800    0.174700
FVAR       0.36913
B1    3    0.326661    0.599751    0.625220    11.00000    0.04654    0.05879 =
         0.04225   -0.01194    0.01494   -0.00014
H1    2    0.301352    0.489834    0.609602    11.00000    0.05407
H2    2    0.406219    0.631659    0.539412    11.00000    0.05006
H3    2    0.200583    0.659345    0.603229    11.00000    0.06857
B2    3    0.620136    0.537044    0.846899    11.00000    0.05391    0.05229 =
         0.03241   -0.00012    0.01671    0.00229
H4    2    0.589704    0.427701    0.846244    11.00000    0.05323
H5    2    0.705079    0.574600    0.959006    11.00000    0.04690
C1    1    0.893123    0.465065    0.757812    11.00000    0.04820    0.07624 =
         0.05142    0.00723    0.01243    0.01596
AFIX 137
H1A   2    0.955951    0.472305    0.676881    11.00000   -1.50000
H1B   2    0.852720    0.375450    0.762569    11.00000   -1.50000
H1C   2    0.971039    0.488571    0.855995    11.00000   -1.50000
AFIX   0
C2    1    0.796500    0.694304    0.710457    11.00000    0.07277    0.05204 =
         0.07947    0.00577    0.02878   -0.01495
AFIX 137
H2A   2    0.866341    0.723573    0.809755    11.00000   -1.50000
H2B   2    0.694376    0.750659    0.678141    11.00000   -1.50000
H2C   2    0.866916    0.698411    0.634841    11.00000   -1.50000
AFIX   0
N1    4    0.448228    0.622218    0.796645    11.00000    0.05476    0.05424 =
         0.03880   -0.00814    0.02211    0.00059
AFIX  23
H1D   2    0.479789    0.707316    0.805591    11.00000   -1.20000
H1E   2    0.381799    0.607137    0.864170    11.00000   -1.20000
AFIX   0
N2    4    0.737805    0.556187    0.723746    11.00000    0.03907    0.04255 =
         0.02677    0.00153    0.00631   -0.00083
AFIX  13
H2N   2    0.663656    0.531042    0.621557    11.00000   -1.20000
AFIX   0
HKLF 4

REM  xn_14_3 in P2(1)/c
REM R1 =  0.0741 for     723 Fo > 4sig(Fo)  and  0.1489 for all    1300 data
REM     77 parameters refined using     10 restraints

END

WGHT      0.0606      0.1891

REM Highest difference peak  0.127,  deepest hole -0.152,  1-sigma level  0.034
Q1    1   0.4934  0.4443  0.8502  11.00000  0.05    0.13
Q2    1   0.1634  0.5752  0.6256  11.00000  0.05    0.12
Q3    1   0.9129  0.4006  0.8558  11.00000  0.05    0.11
Q4    1   0.9630  0.6818  0.7883  11.00000  0.05    0.11
Q5    1   0.5330  0.8157  0.6788  11.00000  0.05    0.10
;
_shelx_res_checksum              21369
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.3267(4) 0.5998(3) 0.6252(4) 0.0485(9) Uani d . . D 1 . .
H H1 0.301(3) 0.4898(16) 0.610(3) 0.054(7) Uiso d . . D 1 . .
H H2 0.406(3) 0.632(2) 0.539(2) 0.050(7) Uiso d . . D 1 . .
H H3 0.201(3) 0.659(2) 0.603(3) 0.069(8) Uiso d . . D 1 . .
B B2 0.6201(4) 0.5370(3) 0.8469(3) 0.0451(8) Uani d . . D 1 . .
H H4 0.590(3) 0.4277(16) 0.846(3) 0.053(7) Uiso d . . D 1 . .
H H5 0.705(3) 0.575(2) 0.959(2) 0.047(6) Uiso d . . D 1 . .
C C1 0.8931(3) 0.4651(3) 0.7578(3) 0.0585(8) Uani d . . . 1 . .
H H1A 0.956 0.4723 0.6769 0.088 Uiso calc U . R 1 . .
H H1B 0.8527 0.3754 0.7626 0.088 Uiso calc U . R 1 . .
H H1C 0.971 0.4886 0.856 0.088 Uiso calc U . R 1 . .
C C2 0.7965(4) 0.6943(3) 0.7105(3) 0.0663(9) Uani d . . . 1 . .
H H2A 0.8663 0.7236 0.8098 0.099 Uiso calc U . R 1 . .
H H2B 0.6944 0.7507 0.6781 0.099 Uiso calc U . R 1 . .
H H2C 0.8669 0.6984 0.6348 0.099 Uiso calc U . R 1 . .
N N1 0.4482(3) 0.6222(2) 0.7966(2) 0.0474(7) Uani d . . . 1 . .
H H1D 0.4798 0.7073 0.8056 0.057 Uiso calc U . R 1 . .
H H1E 0.3818 0.6071 0.8642 0.057 Uiso calc U . R 1 . .
N N2 0.7378(2) 0.55619(18) 0.7237(2) 0.0364(6) Uani d . . . 1 . .
H H2N 0.6637 0.531 0.6216 0.044 Uiso calc U . R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B1 0.0465(19) 0.059(2) 0.0423(17) -0.0001(16) 0.0149(15) -0.0119(16)
B2 0.0539(19) 0.052(2) 0.0324(15) 0.0023(16) 0.0167(14) -0.0001(15)
C1 0.0482(16) 0.076(2) 0.0514(17) 0.0160(15) 0.0124(13) 0.0072(15)
C2 0.073(2) 0.0520(19) 0.079(2) -0.0149(15) 0.0288(18) 0.0058(16)
N1 0.0548(14) 0.0542(13) 0.0388(12) 0.0006(11) 0.0221(10) -0.0081(10)
N2 0.0391(11) 0.0426(12) 0.0268(10) -0.0008(9) 0.0063(8) 0.0015(9)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B2 N2 . . 109.3(2) ?
B2 N1 B1 . . 117.5(2) ?
C2 N2 C1 . . 110.4(2) ?
C2 N2 B2 . . 114.0(2) ?
C1 N2 B2 . . 110.86(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.596(4) ?
B2 N1 . 1.557(4) ?
B2 N2 . 1.591(3) ?
C1 N2 . 1.486(3) ?
C2 N2 . 1.478(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341812
