#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:01:02 +0100 (vie 05 de feb de 2021) $
#$Revision: 261616 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/16/7241641.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_7241641
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 H24 B4 N4'
_chemical_formula_weight         147.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2018-06-15 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.847(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.9595(15)
_cell_length_b                   7.185(3)
_cell_length_c                   7.507(3)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      26.2585
_cell_measurement_theta_min      2.7146
_cell_volume                     267.37(17)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_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      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3004
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_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    0.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             84
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0479
_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)+(0.0591P)²+0.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                494
_reflns_number_total             578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01196g2.cif
_cod_data_source_block           I
_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        267.37(16)
_cod_database_code               7241641
_shelx_res_file
;


    xn_13_14.res created by SHELXL-2014/7

TITL xn_13_14 in P2(1)/m
CELL 0.71073   4.95950   7.18520   7.50710  90.0000  91.8469  90.0000
ZERR    1.00   0.00150   0.00270   0.00260   0.0000   0.0097   0.0000
LATT 1
SYMM -X, 1/2+Y, -Z
SFAC C  H  N  B
UNIT 2  24  4  4
omit -1 4 1
L.S. 10
ACTA
BOND
FMAP 2
PLAN 5
SIZE 0.06 0.30 0.42
TEMP -170
WGHT    0.059100    0.092600
FVAR       0.64868
B1    4    0.233735    0.250000    0.643297    10.50000    0.01260    0.03302 =
         0.01616    0.00000    0.00191    0.00000
H2B   2    0.108463    0.123190    0.598489    11.00000    0.02862
H1B   2    0.273921    0.250000    0.790701    10.50000    0.05893
B2    4    0.484670    0.250000    0.333824    10.50000    0.00901    0.01430 =
         0.01928    0.00000    0.00040    0.00000
H3B   2    0.378906    0.120531    0.284230    11.00000    0.01926
C1    1    0.787368    0.250000    0.059512    10.50000    0.01997    0.04396 =
         0.01754    0.00000    0.00457    0.00000
H1C   2    0.964510    0.250000    0.027378    10.50000    0.02085
H2C   2    0.698511    0.141713    0.016671    11.00000    0.04697
N1    3    0.512401    0.250000    0.541428    10.50000    0.01067    0.01611 =
         0.01805    0.00000   -0.00081    0.00000
H1N   2    0.607553    0.153039    0.579151    11.00000    0.02233
N2    3    0.780364    0.250000    0.256326    10.50000    0.01218    0.01807 =
         0.01655    0.00000    0.00066    0.00000
H2N   2    0.869687    0.157797    0.295578    11.00000    0.02698
HKLF 4

REM  xn_13_14 in P2(1)/m
REM R1 =  0.0479 for     494 Fo > 4sig(Fo)  and  0.0574 for all     578 data
REM     57 parameters refined using      0 restraints

END

WGHT      0.0593      0.0924

REM Highest difference peak  0.301,  deepest hole -0.196,  1-sigma level  0.040
Q1    1   0.6225  0.2500  0.2896  10.50000  0.05    0.30
Q2    1   0.5022  0.2500  0.4339  10.50000  0.05    0.26
Q3    1   0.3767  0.2500  0.6067  10.50000  0.05    0.18
Q4    1   0.6121  0.2500 -0.0258  10.50000  0.05    0.17
Q5    1   0.2902  0.1645  0.7775  11.00000  0.05    0.13
;
_shelx_res_checksum              17642
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.2337(4) 0.25 0.6433(3) 0.0206(6) Uani d T P S 1 . .
H H2B 0.108(3) 0.123(2) 0.5985(19) 0.029(4) Uiso d . . . 1 . .
H H1B 0.274(6) 0.25 0.791(4) 0.059(9) Uiso d . P S 1 . .
B B2 0.4847(4) 0.25 0.3338(3) 0.0142(5) Uani d T P S 1 . .
H H3B 0.379(3) 0.121(2) 0.2842(18) 0.019(4) Uiso d . . . 1 . .
C C1 0.7874(5) 0.25 0.0595(3) 0.0271(6) Uani d T P S 1 . .
H H1C 0.965(5) 0.25 0.027(3) 0.021(5) Uiso d . P S 1 . .
H H2C 0.699(4) 0.142(3) 0.017(2) 0.047(5) Uiso d . . . 1 . .
N N1 0.5124(3) 0.25 0.5414(2) 0.0150(5) Uani d T P S 1 . .
H H1N 0.608(3) 0.153(2) 0.5792(19) 0.022(4) Uiso d . . . 1 . .
N N2 0.7804(3) 0.25 0.2563(2) 0.0156(5) Uani d T P S 1 . .
H H2N 0.870(3) 0.158(2) 0.296(2) 0.027(4) Uiso d . . . 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 0.0126(11) 0.0330(14) 0.0162(11) 0 0.0019(8) 0
B2 0.0090(10) 0.0143(11) 0.0193(11) 0 0.0004(8) 0
C1 0.0200(12) 0.0440(15) 0.0175(11) 0 0.0046(8) 0
N1 0.0107(8) 0.0161(9) 0.0180(9) 0 -0.0008(6) 0
N2 0.0122(8) 0.0181(10) 0.0165(9) 0 0.0007(6) 0
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'
N N 0.0061 0.0033 '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'
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 . . 108.17(14) ?
B2 N1 B1 . . 115.31(14) ?
C1 N2 B2 . . 114.57(15) ?
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 . 1.601(2) ?
B2 N1 . 1.560(2) ?
B2 N2 . 1.595(2) ?
C1 N2 . 1.479(2) ?
