#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:17:27 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715731.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_7715731
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 F2 N2 O2'
_chemical_formula_sum            'C17 H13 B F2 N2 O2'
_chemical_formula_weight         326.10
_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   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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.378(3)
_cell_length_b                   6.800(2)
_cell_length_c                   13.574(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.109
_cell_measurement_theta_min      2.649
_cell_volume                     1419.4(6)
_computing_cell_refinement       'Bruker SAINT V8.38A'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.38A'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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            34861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0336
_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)+(0.0426P)²+0.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1516
_reflns_number_total             1707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00522h2.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 7715728--7715731.cif.'
_cod_database_code               7715731
_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
F1 F 0.64084(5) 0.58296(12) 0.43298(5) 0.0227(2) Uani 1 1 d . . . . .
B1 B 0.68964(12) 0.750000 0.45186(14) 0.0174(4) Uani 1 2 d S T P . .
O1 O 0.91485(8) 0.750000 0.35053(9) 0.0211(3) Uani 1 2 d S T P . .
N1 N 0.77289(9) 0.750000 0.38645(10) 0.0174(3) Uani 1 2 d S T P . .
C1 C 0.78051(11) 0.750000 0.28241(12) 0.0168(4) Uani 1 2 d S T P . .
N2 N 0.72241(9) 0.750000 0.56130(10) 0.0171(3) Uani 1 2 d S T P . .
O2 O 0.81903(8) 0.750000 0.68505(9) 0.0210(3) Uani 1 2 d S T P . .
C2 C 0.71967(11) 0.750000 0.20551(13) 0.0186(4) Uani 1 2 d S T P . .
C3 C 0.75547(12) 0.750000 0.11085(13) 0.0202(4) Uani 1 2 d S T P . .
H3 H 0.716959 0.750000 0.056128 0.024 Uiso 1 2 calc R U P . .
C4 C 0.84489(12) 0.750000 0.09240(13) 0.0203(4) Uani 1 2 d S T P . .
H4 H 0.865078 0.750000 0.026258 0.024 Uiso 1 2 calc R U P . .
C5 C 0.90471(12) 0.750000 0.16895(13) 0.0202(4) Uani 1 2 d S T P . .
H5 H 0.965720 0.750000 0.157932 0.024 Uiso 1 2 calc R U P . .
C6 C 0.86912(12) 0.750000 0.26212(13) 0.0181(4) Uani 1 2 d S T P . .
C7 C 0.85417(11) 0.750000 0.42229(13) 0.0193(4) Uani 1 2 d S T P . .
C9 C 0.80716(12) 0.750000 0.58603(13) 0.0194(4) Uani 1 2 d S T P . .
C8 C 0.87669(12) 0.750000 0.52134(13) 0.0225(4) Uani 1 2 d S T P . .
H8 H 0.935415 0.750000 0.543060 0.027 Uiso 1 2 calc R U P . .
C10 C 0.73603(11) 0.750000 0.72626(13) 0.0182(4) Uani 1 2 d S T P . .
C11 C 0.71721(12) 0.750000 0.82553(13) 0.0211(4) Uani 1 2 d S T P . .
H11 H 0.761034 0.750000 0.874856 0.025 Uiso 1 2 calc R U P . .
C12 C 0.62848(13) 0.750000 0.84782(13) 0.0220(4) Uani 1 2 d S T P . .
H12 H 0.610506 0.750000 0.914781 0.026 Uiso 1 2 calc R U P . .
C13 C 0.56589(12) 0.750000 0.77354(13) 0.0205(4) Uani 1 2 d S T P . .
H13 H 0.506326 0.750000 0.792115 0.025 Uiso 1 2 calc R U P . .
C14 C 0.58623(11) 0.750000 0.67287(12) 0.0173(4) Uani 1 2 d S T P . .
C15 C 0.67513(11) 0.750000 0.65095(12) 0.0164(3) Uani 1 2 d S T P . .
C16 C 0.62266(12) 0.750000 0.21978(13) 0.0244(4) Uani 1 2 d S T P . .
H16A H 0.593989 0.774464 0.156485 0.037 Uiso 0.5 1 calc R U P . .
H16B H 0.606611 0.853516 0.266608 0.037 Uiso 0.5 1 calc R U P . .
H16C H 0.604198 0.622019 0.245557 0.037 Uiso 0.5 1 calc R U P . .
C17 C 0.51532(11) 0.750000 0.59686(13) 0.0213(4) Uani 1 2 d S T P . .
H17A H 0.527474 0.851113 0.547297 0.032 Uiso 0.5 1 calc R U P . .
H17B H 0.459484 0.778049 0.628702 0.032 Uiso 0.5 1 calc R U P . .
H17C H 0.512710 0.620839 0.564974 0.032 Uiso 0.5 1 calc R U P . .
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'
F F 0.0171 0.0103 '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
F1 B1 F1 110.15(14) 7_575 . ?
F1 B1 N1 109.86(10) 7_575 . ?
F1 B1 N1 109.86(10) . . ?
F1 B1 N2 110.44(10) 7_575 . ?
F1 B1 N2 110.44(10) . . ?
N1 B1 N2 106.01(13) . . ?
C7 O1 C6 105.86(13) . . ?
C7 N1 C1 106.53(14) . . ?
C7 N1 B1 123.99(14) . . ?
C1 N1 B1 129.49(14) . . ?
C6 C1 C2 120.44(16) . . ?
C6 C1 N1 106.17(15) . . ?
C2 C1 N1 133.39(16) . . ?
C9 N2 C15 106.41(14) . . ?
C9 N2 B1 123.19(14) . . ?
C15 N2 B1 130.40(14) . . ?
C9 O2 C10 105.94(13) . . ?
C3 C2 C1 114.94(16) . . ?
C3 C2 C16 120.59(16) . . ?
C1 C2 C16 124.47(16) . . ?
C4 C3 C2 123.51(17) . . ?
C5 C4 C3 121.20(17) . . ?
C6 C5 C4 115.07(16) . . ?
C5 C6 C1 124.83(17) . . ?
C5 C6 O1 126.23(16) . . ?
C1 C6 O1 108.94(15) . . ?
N1 C7 O1 112.50(15) . . ?
N1 C7 C8 125.71(16) . . ?
O1 C7 C8 121.79(16) . . ?
N2 C9 O2 112.18(15) . . ?
N2 C9 C8 126.15(16) . . ?
O2 C9 C8 121.66(16) . . ?
C9 C8 C7 114.95(16) . . ?
C11 C10 C15 125.38(17) . . ?
C11 C10 O2 125.79(16) . . ?
C15 C10 O2 108.83(15) . . ?
C10 C11 C12 114.63(16) . . ?
C13 C12 C11 121.17(16) . . ?
C12 C13 C14 123.44(17) . . ?
C15 C14 C13 115.17(16) . . ?
C15 C14 C17 124.30(15) . . ?
C13 C14 C17 120.52(16) . . ?
C10 C15 C14 120.21(16) . . ?
C10 C15 N2 106.65(15) . . ?
C14 C15 N2 133.14(15) . . ?
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
F1 B1 1.3853(13) . ?
B1 N1 1.558(2) . ?
B1 N2 1.569(2) . ?
O1 C7 1.349(2) . ?
O1 C6 1.391(2) . ?
N1 C7 1.341(2) . ?
N1 C1 1.417(2) . ?
C1 C6 1.390(2) . ?
C1 C2 1.402(2) . ?
N2 C9 1.346(2) . ?
N2 C15 1.418(2) . ?
O2 C9 1.356(2) . ?
O2 C10 1.393(2) . ?
C2 C3 1.398(2) . ?
C2 C16 1.504(2) . ?
C3 C4 1.398(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.378(2) . ?
C7 C8 1.388(2) . ?
C9 C8 1.384(3) . ?
C10 C11 1.378(2) . ?
C10 C15 1.387(2) . ?
C11 C12 1.398(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.402(2) . ?
C14 C15 1.399(2) . ?
C14 C17 1.501(2) . ?
