#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:07:55 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247279.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_7247279
loop_
_publ_author_name
'Li, Guoyan'
'Yang, Xiaofeng'
'Miao, Jinling'
'Cui, Yu'
'Sun, Guoxin'
'Li, Yexin'
_publ_section_title
;
 Substitution position regulating the excitation-dependent
 fluorescence--phosphorescence emission of formylphenylboronic acids for
 single-component white light and anticounterfeiting
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5479
_journal_page_last               5485
_journal_paper_doi               10.1039/D3CE00725A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C7 H7 B O3'
_chemical_formula_weight         149.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.691(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.750(7)
_cell_length_b                   3.8166(11)
_cell_length_c                   17.211(5)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.42
_cell_volume                     1463.4(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1499
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0439
_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)+(0.0867P)²+0.3383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1210
_reflns_number_total             1499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00725a2.cif
_cod_data_source_block           2_0m_4
_cod_depositor_comments
'Adding full bibliography for 7247278--7247279.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247279
_shelx_shelxl_version_number     2016/6
_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   0.981
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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 0.57221(7) 0.8721(5) 0.51754(9) 0.0542(5) Uani 1 1 d . . . . .
H1 H 0.604199 0.783475 0.539104 0.081 Uiso 1 1 calc R U . . .
O2 O 0.50966(6) 0.9038(5) 0.39296(9) 0.0551(5) Uani 1 1 d . . . . .
H2 H 0.487326 0.970955 0.421801 0.083 Uiso 1 1 calc R U . . .
O3 O 0.65827(7) 0.3159(6) 0.14611(9) 0.0658(6) Uani 1 1 d . . . . .
C1 C 0.61276(8) 0.6648(5) 0.39512(12) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.59993(9) 0.6183(5) 0.31291(12) 0.0375(5) Uani 1 1 d . . . . .
H2A H 0.562095 0.677191 0.284066 0.045 Uiso 1 1 calc R U . . .
C3 C 0.64282(9) 0.4852(6) 0.27331(11) 0.0367(5) Uani 1 1 d . . . . .
C4 C 0.69975(9) 0.3968(5) 0.31562(13) 0.0379(5) Uani 1 1 d . . . . .
H4 H 0.728429 0.307625 0.289377 0.046 Uiso 1 1 calc R U . . .
C5 C 0.71326(9) 0.4426(6) 0.39700(13) 0.0424(5) Uani 1 1 d . . . . .
H5 H 0.751188 0.384984 0.425761 0.051 Uiso 1 1 calc R U . . .
C6 C 0.67008(9) 0.5749(6) 0.43570(12) 0.0396(5) Uani 1 1 d . . . . .
H6 H 0.679765 0.604262 0.490449 0.047 Uiso 1 1 calc R U . . .
C7 C 0.62605(10) 0.4344(7) 0.18767(13) 0.0510(6) Uani 1 1 d . . . . .
H7 H 0.587345 0.498497 0.162892 0.061 Uiso 1 1 calc R U . . .
B1 B 0.56304(11) 0.8175(7) 0.43735(14) 0.0382(6) 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'
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
B1 O1 H1 109.5 . . ?
B1 O2 H2 109.5 . . ?
C6 C1 C2 117.33(18) . . ?
C6 C1 B1 123.17(19) . . ?
C2 C1 B1 119.50(19) . . ?
C3 C2 C1 121.22(19) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C4 C3 C2 120.10(19) . . ?
C4 C3 C7 121.41(19) . . ?
C2 C3 C7 118.48(19) . . ?
C5 C4 C3 119.42(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.87(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.07(19) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O3 C7 C3 125.5(2) . . ?
O3 C7 H7 117.2 . . ?
C3 C7 H7 117.2 . . ?
O2 B1 O1 118.24(19) . . ?
O2 B1 C1 118.76(19) . . ?
O1 B1 C1 123.0(2) . . ?
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 B1 1.369(3) . ?
O1 H1 0.8200 . ?
O2 B1 1.338(3) . ?
O2 H2 0.8200 . ?
O3 C7 1.211(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.397(3) . ?
C1 B1 1.575(3) . ?
C2 C3 1.394(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(3) . ?
C3 C7 1.459(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
