#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:01:02 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241645.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_7241645
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            'C16 H52 B4 N4 O6'
_chemical_formula_weight         439.85
_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   mixed
_audit_update_record
;
2018-06-15 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                116.645(12)
_cell_angle_beta                 107.265(12)
_cell_angle_gamma                95.625(13)
_cell_formula_units_Z            1
_cell_length_a                   8.847(2)
_cell_length_b                   9.433(3)
_cell_length_c                   10.103(3)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.3692
_cell_measurement_theta_min      2.4418
_cell_volume                     692.8(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33908
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_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    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0457
_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)+(0.0446P)²+0.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                1880
_reflns_number_total             2923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01196g2.cif
_cod_data_source_block           xn_14_4
_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_original_cell_volume        692.8(3)
_cod_database_code               7241645
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.8946(3) 0.3584(3) 0.2098(3) 0.0612(6) Uani d . . D 1 . .
H H1 1.0309(9) 0.3975(19) 0.2712(18) 0.054(5) Uiso d . . D 1 . .
H H2 0.841(2) 0.2295(12) 0.177(2) 0.086(7) Uiso d . . D 1 . .
H H3 0.862(3) 0.372(2) 0.1015(14) 0.098(7) Uiso d . . D 1 . .
B B2 0.8990(2) 0.6637(3) 0.4075(2) 0.0454(5) Uani d . . D 1 . .
H H4 1.0353(9) 0.6911(19) 0.4610(17) 0.043(4) Uiso d . . D 1 . .
H H5 0.8574(19) 0.7029(17) 0.3170(14) 0.054(5) Uiso d . . D 1 . .
C C1 0.9200(2) 0.9479(2) 0.6334(2) 0.0569(5) Uani d . . . 1 . .
H H1A 1.0362 0.9666 0.6529 0.068 Uiso calc U . R 1 . .
H H1B 0.8708 0.988 0.5621 0.068 Uiso calc U . R 1 . .
C C2 0.9014(2) 1.0454(2) 0.7878(2) 0.0656(6) Uani d . . . 1 . .
H H2A 0.7867 1.0304 0.7696 0.098 Uiso calc U . R 1 . .
H H2B 0.9533 1.1599 0.8332 0.098 Uiso calc U . R 1 . .
H H2C 0.9523 1.0089 0.8605 0.098 Uiso calc U . R 1 . .
C C3 0.6524(2) 0.5041(2) 0.8920(2) 0.0546(5) Uani d . . . 1 . .
H H3A 0.6815 0.5419 1.0051 0.066 Uiso calc U . R 1 . .
H H3B 0.7532 0.5148 0.8732 0.066 Uiso calc U . R 1 . .
C C4 0.6557(2) 0.7636(2) 0.9116(2) 0.0546(5) Uani d . . . 1 . .
H H4A 0.752 0.7582 0.8841 0.065 Uiso calc U . R 1 . .
H H4B 0.6925 0.8234 1.0275 0.065 Uiso calc U . R 1 . .
C C5 0.5561(2) 0.8507(2) 0.8437(2) 0.0499(5) Uani d . . . 1 . .
H H5A 0.4538 0.8454 0.8606 0.06 Uiso calc U . R 1 . .
H H5B 0.616 0.9656 0.8968 0.06 Uiso calc U . R 1 . .
C C6 0.4199(2) 0.8429(2) 0.6007(2) 0.0484(4) Uani d . . . 1 . .
H H6A 0.4801 0.9521 0.6327 0.058 Uiso calc U . R 1 . .
H H6B 0.3264 0.8528 0.6325 0.058 Uiso calc U . R 1 . .
C C7 0.3619(2) 0.7350(2) 0.4240(2) 0.0506(5) Uani d . . . 1 . .
H H7A 0.315 0.6225 0.3938 0.061 Uiso calc U . R 1 . .
H H7B 0.2772 0.7711 0.3709 0.061 Uiso calc U . R 1 . .
C C8 0.4465(2) 0.6720(2) 0.2058(2) 0.0530(5) Uani d . . . 1 . .
H H8A 0.5441 0.6808 0.1817 0.064 Uiso calc U . R 1 . .
H H8B 0.3824 0.7368 0.1731 0.064 Uiso calc U . R 1 . .
N N1 0.82358(18) 0.47746(19) 0.33431(19) 0.0479(4) Uani d . . . 1 . .
H H1C 0.723(2) 0.453(2) 0.289(2) 0.058 Uiso d U . . 1 . .
H H1D 0.839(2) 0.454(2) 0.414(2) 0.058 Uiso d U . . 1 . .
N N2 0.84432(18) 0.76772(18) 0.55130(17) 0.0423(4) Uani d . . . 1 . .
H H2D 0.740(2) 0.746(2) 0.518(2) 0.051 Uiso d U . . 1 . .
H H2E 0.870(2) 0.737(2) 0.619(2) 0.051 Uiso d U . . 1 . .
O O1 0.55891(13) 0.60149(15) 0.84873(14) 0.0517(3) Uani d . . . 1 . .
O O2 0.52286(14) 0.77388(14) 0.67684(13) 0.0474(3) Uani d . . . 1 . .
O O3 0.49613(13) 0.74211(14) 0.37499(13) 0.0461(3) Uani d . . . 1 . .
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'
O O 0.0106 0.0060 '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 . . 110.05(15) ?
C2 C1 N2 . . 114.45(16) ?
O1 C3 C8 . 2_666 109.33(14) ?
O1 C4 C5 . . 109.49(14) ?
O2 C5 C4 . . 108.73(14) ?
O2 C6 C7 . . 109.19(14) ?
O3 C7 C6 . . 109.63(14) ?
O3 C8 C3 . 2_666 115.06(15) ?
B2 N1 B1 . . 114.89(16) ?
C1 N2 B2 . . 112.96(14) ?
C3 O1 C4 . . 112.42(13) ?
C6 O2 C5 . . 112.44(13) ?
C7 O3 C8 . . 113.31(13) ?
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 . 1.605(3) ?
B2 N1 . 1.546(3) ?
B2 N2 . 1.593(2) ?
C1 C2 . 1.484(3) ?
C1 N2 . 1.486(2) ?
C3 O1 . 1.419(2) ?
C3 C8 2_666 1.494(3) ?
C4 O1 . 1.423(2) ?
C4 C5 . 1.487(3) ?
C5 O2 . 1.422(2) ?
C6 O2 . 1.412(2) ?
C6 C7 . 1.487(2) ?
C7 O3 . 1.4223(19) ?
C8 O3 . 1.427(2) ?
C8 C3 2_666 1.494(3) ?
