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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552273.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_1552273
loop_
_publ_author_name
'Limberti, Simone'
'Emmett, Liam'
'Trandafir, Anamaria'
'Kociok-Köhn, Gabriele'
'Pantoș, G. Dan'
_publ_section_title
;
 Borazatruxenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02489A
_journal_year                    2019
_chemical_formula_moiety         'C7 H10 B N'
_chemical_formula_sum            'C7 H10 B N'
_chemical_formula_weight         118.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-14 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.032(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4509(3)
_cell_length_b                   10.8604(5)
_cell_length_c                   9.7158(5)
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1440
_cell_measurement_theta_min      3.9820
_cell_volume                     672.24(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.215
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0455
_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)+(0.0571P)²+0.1804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1488
_reflns_number_total             1776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02489a2.cif
_cod_data_source_block           e16gdp3
_cod_database_code               1552273
_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.
;
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.983
_oxdiff_exptl_absorpt_empirical_full_min 0.906
_oxdiff_exptl_absorpt_empirical_full_max 1.070
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
B B 0.4751(2) 0.48191(13) 0.75286(14) 0.0230(3) Uani 1 1 d . .
H1C H 0.319(2) 0.5290(14) 0.7337(15) 0.033(4) Uiso 1 1 d . .
H1D H 0.527(2) 0.4646(13) 0.8668(15) 0.030(4) Uiso 1 1 d . .
N N 0.65037(15) 0.57247(9) 0.70095(11) 0.0225(2) Uani 1 1 d . .
H2A H 0.587(2) 0.6230(15) 0.6308(17) 0.038(4) Uiso 1 1 d . .
H2B H 0.715(3) 0.6255(16) 0.7693(18) 0.044(5) Uiso 1 1 d . .
C1 C 0.80958(17) 0.49394(11) 0.64616(13) 0.0242(3) Uani 1 1 d . .
H1A H 0.9315 0.4780 0.7195 0.029 Uiso 1 1 calc R U
H1B H 0.8595 0.5341 0.5659 0.029 Uiso 1 1 calc R U
C2 C 0.69458(16) 0.37611(10) 0.60197(11) 0.0190(2) Uani 1 1 d . .
C3 C 0.76008(18) 0.28638(11) 0.51613(12) 0.0230(3) Uani 1 1 d . .
H3 H 0.8892 0.2951 0.4817 0.028 Uiso 1 1 calc R U
C4 C 0.63367(19) 0.18362(11) 0.48142(13) 0.0265(3) Uani 1 1 d . .
H4 H 0.6751 0.1222 0.4217 0.032 Uiso 1 1 calc R U
C5 C 0.4464(2) 0.17111(11) 0.53446(13) 0.0279(3) Uani 1 1 d . .
H5 H 0.3599 0.1012 0.5103 0.033 Uiso 1 1 calc R U
C6 C 0.38506(17) 0.26037(11) 0.62258(13) 0.0243(3) Uani 1 1 d . .
H6 H 0.2583 0.2498 0.6595 0.029 Uiso 1 1 calc R U
C7 C 0.50733(16) 0.36539(10) 0.65762(11) 0.0193(3) Uani 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 0.0033 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
C7 B N 97.94(9)
C7 B H1C 117.4(8)
N B H1C 108.8(8)
C7 B H1D 113.1(7)
N B H1D 106.9(7)
H1C B H1D 111.3(10)
C1 N B 108.25(9)
C1 N H2A 109.1(10)
B N H2A 109.7(10)
C1 N H2B 110.8(10)
B N H2B 114.0(10)
H2A N H2B 104.9(14)
N C1 C2 104.52(9)
N C1 H1A 110.8
C2 C1 H1A 110.8
N C1 H1B 110.8
C2 C1 H1B 110.8
H1A C1 H1B 108.9
C3 C2 C7 122.26(10)
C3 C2 C1 125.68(10)
C7 C2 C1 112.06(10)
C2 C3 C4 119.04(11)
C2 C3 H3 120.5
C4 C3 H3 120.5
C3 C4 C5 119.86(11)
C3 C4 H4 120.1
C5 C4 H4 120.1
C6 C5 C4 120.45(11)
C6 C5 H5 119.8
C4 C5 H5 119.8
C5 C6 C7 120.95(11)
C5 C6 H6 119.5
C7 C6 H6 119.5
C6 C7 C2 117.42(10)
C6 C7 B 131.78(10)
C2 C7 B 110.79(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B C7 1.6004(17)
B N 1.6368(16)
B H1C 1.119(14)
B H1D 1.122(14)
N C1 1.4957(15)
N H2A 0.920(17)
N H2B 0.927(18)
C1 C2 1.5075(15)
C1 H1A 0.9900
C1 H1B 0.9900
C2 C3 1.3908(16)
C2 C7 1.4036(15)
C3 C4 1.3921(17)
C3 H3 0.9500
C4 C5 1.3925(18)
C4 H4 0.9500
C5 C6 1.3912(18)
C5 H5 0.9500
C6 C7 1.3981(15)
C6 H6 0.9500
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
C7 B N C1 -24.08(11)
B N C1 C2 24.92(11)
N C1 C2 C3 164.29(11)
N C1 C2 C7 -15.52(12)
C7 C2 C3 C4 1.49(17)
C1 C2 C3 C4 -178.30(11)
C2 C3 C4 C5 -1.02(17)
C3 C4 C5 C6 -0.33(18)
C4 C5 C6 C7 1.26(18)
C5 C6 C7 C2 -0.80(16)
C5 C6 C7 B 179.02(11)
C3 C2 C7 C6 -0.58(16)
C1 C2 C7 C6 179.23(10)
C3 C2 C7 B 179.56(10)
C1 C2 C7 B -0.63(13)
N B C7 C6 -165.10(11)
N B C7 C2 14.73(11)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303203
