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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/7/71/57/7715728.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_7715728
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 H15 B N2 O2'
_chemical_formula_sum            'C17 H15 B N2 O2'
_chemical_formula_weight         290.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.336(3)
_cell_length_b                   6.707(2)
_cell_length_c                   13.506(2)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1275
_cell_measurement_theta_min      3.0165
_cell_volume                     1389.2(5)
_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 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_min         2.009
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.708
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0348
_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)+(0.0581P)²+0.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1577
_reflns_number_total             1678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00522h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715728--7715731.cif.'
_cod_database_code               7715728
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.08775(6) 0.750000 0.65029(7) 0.0181(2) Uani 1 2 d S T P . .
O2 O 0.18336(6) 0.750000 0.31316(7) 0.0188(2) Uani 1 2 d S T P . .
N1 N 0.23005(7) 0.750000 0.61373(8) 0.0154(3) Uani 1 2 d S T P . .
N2 N 0.28016(7) 0.750000 0.43746(8) 0.0154(2) Uani 1 2 d S T P . .
C1 C 0.22270(9) 0.750000 0.71756(10) 0.0152(3) Uani 1 2 d S T P . .
C2 C 0.28431(9) 0.750000 0.79419(10) 0.0166(3) Uani 1 2 d S T P . .
C3 C 0.24955(9) 0.750000 0.88998(10) 0.0185(3) Uani 1 2 d S T P . .
H3 H 0.288743 0.750000 0.944447 0.022 Uiso 1 2 calc R U P . .
C4 C 0.16000(9) 0.750000 0.90954(10) 0.0186(3) Uani 1 2 d S T P . .
H4 H 0.140282 0.750000 0.976225 0.022 Uiso 1 2 calc R U P . .
C5 C 0.09927(9) 0.750000 0.83294(10) 0.0177(3) Uani 1 2 d S T P . .
H5 H 0.038205 0.750000 0.844740 0.021 Uiso 1 2 calc R U P . .
C6 C 0.13392(9) 0.750000 0.73874(10) 0.0161(3) Uani 1 2 d S T P . .
C7 C 0.14880(8) 0.750000 0.57779(10) 0.0167(3) Uani 1 2 d S T P . .
C8 C 0.12567(9) 0.750000 0.47841(10) 0.0199(3) Uani 1 2 d S T P . .
H8 H 0.066712 0.750000 0.456842 0.024 Uiso 1 2 calc R U P . .
C9 C 0.19562(9) 0.750000 0.41295(10) 0.0168(3) Uani 1 2 d S T P . .
C10 C 0.26646(9) 0.750000 0.27224(10) 0.0168(3) Uani 1 2 d S T P . .
C11 C 0.28612(10) 0.750000 0.17263(10) 0.0200(3) Uani 1 2 d S T P . .
H11 H 0.242450 0.750000 0.122743 0.024 Uiso 1 2 calc R U P . .
C12 C 0.37523(10) 0.750000 0.15057(10) 0.0206(3) Uani 1 2 d S T P . .
H12 H 0.393499 0.750000 0.083360 0.025 Uiso 1 2 calc R U P . .
C13 C 0.43785(9) 0.750000 0.22577(10) 0.0193(3) Uani 1 2 d S T P . .
H13 H 0.497677 0.750000 0.207545 0.023 Uiso 1 2 calc R U P . .
C14 C 0.41673(9) 0.750000 0.32667(10) 0.0166(3) Uani 1 2 d S T P . .
C15 C 0.32755(9) 0.750000 0.34832(9) 0.0157(3) Uani 1 2 d S T P . .
C16 C 0.38154(9) 0.750000 0.77824(10) 0.0225(3) Uani 1 2 d S T P . .
H16A H 0.410965 0.715701 0.840359 0.034 Uiso 0.5 1 calc R U P . .
H16B H 0.400309 0.882696 0.756594 0.034 Uiso 0.5 1 calc R U P . .
H16C H 0.396594 0.651603 0.727396 0.034 Uiso 0.5 1 calc R U P . .
C17 C 0.48784(9) 0.750000 0.40352(11) 0.0208(3) Uani 1 2 d S T P . .
H17A H 0.470917 0.836385 0.458798 0.031 Uiso 0.5 1 calc R U P . .
H17B H 0.542002 0.799740 0.373984 0.031 Uiso 0.5 1 calc R U P . .
H17C H 0.496891 0.613875 0.427807 0.031 Uiso 0.5 1 calc R U P . .
B1 B 0.31491(9) 0.750000 0.54778(11) 0.0172(3) Uani 1 2 d S T P . .
H1 H 0.3542(8) 0.8877(19) 0.5617(9) 0.024(3) Uiso 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'
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
C7 O1 C6 105.63(10) . . ?
C9 O2 C10 105.50(10) . . ?
C7 N1 C1 106.69(11) . . ?
C7 N1 B1 124.33(11) . . ?
C1 N1 B1 128.98(11) . . ?
C9 N2 C15 106.80(11) . . ?
C9 N2 B1 124.00(11) . . ?
C15 N2 B1 129.20(10) . . ?
C6 C1 C2 120.53(12) . . ?
C6 C1 N1 106.46(11) . . ?
C2 C1 N1 133.01(12) . . ?
C3 C2 C1 115.21(12) . . ?
C3 C2 C16 120.61(12) . . ?
C1 C2 C16 124.18(13) . . ?
C4 C3 C2 123.29(13) . . ?
C5 C4 C3 121.10(13) . . ?
C6 C5 C4 115.34(12) . . ?
C5 C6 O1 126.68(12) . . ?
C5 C6 C1 124.53(12) . . ?
O1 C6 C1 108.79(11) . . ?
N1 C7 O1 112.43(11) . . ?
N1 C7 C8 126.09(12) . . ?
O1 C7 C8 121.48(12) . . ?
C7 C8 C9 114.69(12) . . ?
N2 C9 O2 112.27(12) . . ?
N2 C9 C8 126.19(12) . . ?
O2 C9 C8 121.54(12) . . ?
C11 C10 O2 126.08(12) . . ?
C11 C10 C15 125.01(13) . . ?
O2 C10 C15 108.91(11) . . ?
C10 C11 C12 114.93(13) . . ?
C13 C12 C11 121.10(13) . . ?
C12 C13 C14 123.24(13) . . ?
C15 C14 C13 115.44(12) . . ?
C15 C14 C17 124.35(12) . . ?
C13 C14 C17 120.21(13) . . ?
C10 C15 C14 120.29(12) . . ?
C10 C15 N2 106.53(11) . . ?
C14 C15 N2 133.18(12) . . ?
H1 B1 H1 111.3(12) . 7_575 ?
H1 B1 N1 110.5(6) . . ?
H1 B1 N1 110.5(6) 7_575 . ?
H1 B1 N2 109.9(6) . . ?
H1 B1 N2 109.9(6) 7_575 . ?
N1 B1 N2 104.71(10) . . ?
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
O1 C7 1.3548(16) . ?
O1 C6 1.3887(15) . ?
O2 C9 1.3609(16) . ?
O2 C10 1.3892(16) . ?
N1 C7 1.3373(17) . ?
N1 C1 1.4069(16) . ?
N1 B1 1.5770(18) . ?
N2 C9 1.3381(17) . ?
N2 C15 1.4062(16) . ?
N2 B1 1.5824(18) . ?
C1 C6 1.3912(18) . ?
C1 C2 1.4014(18) . ?
C2 C3 1.3992(18) . ?
C2 C16 1.5066(18) . ?
C3 C4 1.3986(19) . ?
C4 C5 1.3921(19) . ?
C5 C6 1.3788(18) . ?
C7 C8 1.3883(18) . ?
C8 C9 1.3901(19) . ?
C10 C11 1.3788(18) . ?
C10 C15 1.3905(18) . ?
C11 C12 1.399(2) . ?
C12 C13 1.3977(19) . ?
C13 C14 1.4008(18) . ?
C14 C15 1.3985(19) . ?
C14 C17 1.5055(19) . ?
B1 H1 1.118(13) . ?
B1 H1 1.118(13) 7_575 ?
