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#$Date: 2024-07-05 19:17:27 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715729.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_7715729
loop_
_publ_author_name
'Wang, Xiaobai'
'Rüttger, Franziska'
'Kretsch, Johannes'
'Kreyenschmidt, Anne'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Boron bis-(4-methylbenzoxazol-2-yl)-methanide complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8264
_journal_page_last               8268
_journal_paper_doi               10.1039/d4dt00522h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C17 H13 B Cl2 N2 O2'
_chemical_formula_sum            'C17 H13 B Cl2 N2 O2'
_chemical_formula_weight         359.00
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.935(2)
_cell_length_b                   6.703(2)
_cell_length_c                   14.407(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.5755
_cell_volume                     763.6(3)
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'Bruker Rotating Anode'
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0262
_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)+(0.0386P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1754
_reflns_number_total             1843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00522h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7715728--7715731.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7715729
_shelx_shelxl_version_number     2019/1
_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C 0.4122(2) 0.750000 0.92282(11) 0.0128(3) Uani 1 2 d S T P . .
C2 C 0.2731(2) 0.750000 0.97712(11) 0.0149(3) Uani 1 2 d S T P . .
C3 C 0.3149(2) 0.750000 1.07410(12) 0.0167(3) Uani 1 2 d S T P . .
H3 H 0.225172 0.750000 1.113832 0.020 Uiso 1 2 calc R U P . .
C4 C 0.4801(2) 0.750000 1.11509(12) 0.0176(3) Uani 1 2 d S T P . .
H4 H 0.499529 0.750000 1.181048 0.021 Uiso 1 2 calc R U P . .
C5 C 0.6168(2) 0.750000 1.06074(11) 0.0161(3) Uani 1 2 d S T P . .
H5 H 0.730708 0.750000 1.086974 0.019 Uiso 1 2 calc R U P . .
C6 C 0.5752(2) 0.750000 0.96638(11) 0.0137(3) Uani 1 2 d S T P . .
C7 C 0.6017(2) 0.750000 0.81693(11) 0.0135(3) Uani 1 2 d S T P . .
C8 C 0.6803(2) 0.750000 0.73522(11) 0.0152(3) Uani 1 2 d S T P . .
H8 H 0.799855 0.750000 0.734048 0.018 Uiso 1 2 calc R U P . .
C9 C 0.5718(2) 0.750000 0.65510(11) 0.0138(3) Uani 1 2 d S T P . .
C10 C 0.4894(2) 0.750000 0.50678(11) 0.0134(3) Uani 1 2 d S T P . .
C11 C 0.4944(2) 0.750000 0.41142(12) 0.0160(3) Uani 1 2 d S T P . .
H11 H 0.597236 0.750000 0.382067 0.019 Uiso 1 2 calc R U P . .
C12 C 0.3368(2) 0.750000 0.36167(12) 0.0170(3) Uani 1 2 d S T P . .
H12 H 0.330033 0.750000 0.295524 0.020 Uiso 1 2 calc R U P . .
C13 C 0.1887(2) 0.750000 0.40689(11) 0.0152(3) Uani 1 2 d S T P . .
H13 H 0.084068 0.750000 0.369732 0.018 Uiso 1 2 calc R U P . .
C14 C 0.1843(2) 0.750000 0.50413(11) 0.0128(3) Uani 1 2 d S T P . .
C15 C 0.3434(2) 0.750000 0.55445(11) 0.0123(3) Uani 1 2 d S T P . .
C16 C 0.0139(2) 0.750000 0.54274(12) 0.0154(3) Uani 1 2 d S T P . .
H16A H 0.010954 0.645891 0.590335 0.023 Uiso 0.5 1 calc R U P . .
H16B H -0.074066 0.723816 0.492392 0.023 Uiso 0.5 1 calc R U P . .
H16C H -0.006132 0.880293 0.570652 0.023 Uiso 0.5 1 calc R U P . .
C17 C 0.0891(2) 0.750000 0.94238(12) 0.0203(4) Uani 1 2 d S T P . .
H17A H 0.069482 0.849730 0.892924 0.030 Uiso 0.5 1 calc R U P . .
H17B H 0.020473 0.782541 0.993825 0.030 Uiso 0.5 1 calc R U P . .
H17C H 0.057425 0.617729 0.917747 0.030 Uiso 0.5 1 calc R U P . .
B1 B 0.3040(2) 0.750000 0.73933(12) 0.0120(3) Uani 1 2 d S T P . .
N1 N 0.43360(17) 0.750000 0.82522(9) 0.0121(3) Uani 1 2 d S T P . .
N2 N 0.40142(17) 0.750000 0.65106(9) 0.0119(3) Uani 1 2 d S T P . .
O1 O 0.69203(15) 0.750000 0.90017(8) 0.0147(3) Uani 1 2 d S T P . .
O2 O 0.63030(15) 0.750000 0.57029(8) 0.0152(3) Uani 1 2 d S T P . .
Cl1 Cl 0.17154(3) 0.51953(4) 0.74036(2) 0.01692(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 119.55(15) . . ?
C6 C1 N1 105.21(14) . . ?
C2 C1 N1 135.24(15) . . ?
C1 C2 C3 114.87(15) . . ?
C1 C2 C17 126.93(15) . . ?
C3 C2 C17 118.20(15) . . ?
C4 C3 C2 123.84(16) . . ?
C5 C4 C3 120.84(16) . . ?
C6 C5 C4 115.02(16) . . ?
C5 C6 O1 124.24(15) . . ?
C5 C6 C1 125.88(16) . . ?
O1 C6 C1 109.88(14) . . ?
O1 C7 N1 112.25(14) . . ?
O1 C7 C8 121.08(15) . . ?
N1 C7 C8 126.67(15) . . ?
C7 C8 C9 114.77(15) . . ?
O2 C9 N2 112.44(14) . . ?
O2 C9 C8 121.46(15) . . ?
N2 C9 C8 126.10(15) . . ?
C11 C10 O2 124.81(15) . . ?
C11 C10 C15 125.75(16) . . ?
O2 C10 C15 109.43(14) . . ?
C10 C11 C12 114.57(16) . . ?
C11 C12 C13 121.20(16) . . ?
C12 C13 C14 124.04(16) . . ?
C15 C14 C13 114.83(15) . . ?
C15 C14 C16 127.36(15) . . ?
C13 C14 C16 117.81(15) . . ?
C10 C15 C14 119.62(15) . . ?
C10 C15 N2 105.39(14) . . ?
C14 C15 N2 134.99(15) . . ?
N1 B1 N2 108.37(13) . . ?
N1 B1 Cl1 109.37(7) . 4_575 ?
N2 B1 Cl1 109.10(7) . 4_575 ?
N1 B1 Cl1 109.37(7) . . ?
N2 B1 Cl1 109.10(7) . . ?
Cl1 B1 Cl1 111.48(9) 4_575 . ?
C7 N1 C1 106.61(13) . . ?
C7 N1 B1 121.83(13) . . ?
C1 N1 B1 131.56(14) . . ?
C9 N2 C15 106.45(13) . . ?
C9 N2 B1 122.27(13) . . ?
C15 N2 B1 131.29(13) . . ?
C7 O1 C6 106.05(13) . . ?
C9 O2 C10 106.29(13) . . ?
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
C1 C6 1.390(2) . ?
C1 C2 1.405(2) . ?
C1 N1 1.430(2) . ?
C2 C3 1.409(2) . ?
C2 C17 1.503(2) . ?
C3 C4 1.392(3) . ?
C4 C5 1.390(2) . ?
C5 C6 1.372(2) . ?
C6 O1 1.384(2) . ?
C7 O1 1.345(2) . ?
C7 N1 1.349(2) . ?
C7 C8 1.377(2) . ?
C8 C9 1.382(2) . ?
C9 O2 1.342(2) . ?
C9 N2 1.349(2) . ?
C10 C11 1.378(2) . ?
C10 O2 1.385(2) . ?
C10 C15 1.396(2) . ?
C11 C12 1.389(2) . ?
C12 C13 1.390(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.402(2) . ?
C14 C16 1.504(2) . ?
C15 N2 1.429(2) . ?
B1 N1 1.542(2) . ?
B1 N2 1.542(2) . ?
B1 Cl1 1.8692(11) 4_575 ?
B1 Cl1 1.8692(11) . ?
