#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:07:55 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247278.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_7247278
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_moiety         'C7 H7 B O3'
_chemical_formula_sum            'C7 H7 B O3'
_chemical_formula_weight         149.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.986(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.889(2)
_cell_length_b                   13.249(8)
_cell_length_c                   14.043(9)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.90
_cell_volume                     723.1(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_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     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1591
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.114
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0562
_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)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1258
_reflns_number_total             1591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00725a2.cif
_cod_data_source_block           20230530_0m_tw
_cod_depositor_comments
'Adding full bibliography for 7247278--7247279.cif.'
_cod_original_cell_volume        723.1(8)
_cod_database_code               7247278
_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_max   0.984
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.076) H2(0.069) H6(0.063) H7(0.071) H8(0.058)
 Fixed X: H1(0.415927) H2(0.697355) H6(0.97179) H7(0.310604) H8(0.492312)
 Fixed Y: H1(0.667065) H2(0.785979) H6(0.841715) H7(0.508899) H8(0.468736)
 Fixed Z: H1(0.018224) H2(0.112691) H6(0.242999) H7(0.079382) H8(0.231852)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.9774(5) 0.61490(11) 0.44148(9) 0.0609(5) Uani 1 1 d . . . . .
O2 O 0.7539(5) 0.46112(11) 0.38669(11) 0.0618(5) Uani 1 1 d . . . . .
O3 O 1.0449(5) 0.78965(12) 0.36181(12) 0.0703(6) Uani 1 1 d . . . . .
C1 C 0.4870(6) 0.6511(2) 0.08033(14) 0.0633(7) Uani 1 1 d . . . . .
H1 H 0.415927 0.667065 0.018224 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6558(6) 0.72208(19) 0.13718(14) 0.0571(6) Uani 1 1 d . . . . .
H2 H 0.697355 0.785979 0.112691 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7653(5) 0.69956(14) 0.23085(12) 0.0417(5) Uani 1 1 d . . . . .
C4 C 0.7068(5) 0.60231(13) 0.26905(12) 0.0390(5) Uani 1 1 d . . . . .
C6 C 0.9389(6) 0.78442(15) 0.27985(15) 0.0525(5) Uani 1 1 d . . . . .
H6 H 0.971790 0.841715 0.242999 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4258(6) 0.55695(19) 0.11675(14) 0.0590(6) Uani 1 1 d . . . . .
H7 H 0.310604 0.508899 0.079382 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5349(5) 0.53323(16) 0.20894(13) 0.0482(5) Uani 1 1 d . . . . .
H8 H 0.492312 0.468736 0.231852 0.058 Uiso 1 1 calc R U . . .
B1 B 0.8193(6) 0.55983(16) 0.37129(13) 0.0435(5) Uani 1 1 d . . . . .
H1D H 1.005(7) 0.680(2) 0.423(2) 0.079(8) Uiso 1 1 d . . . . .
H2D H 0.800(8) 0.444(3) 0.440(3) 0.106(12) 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'
O O 0.0106 0.0060 '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'
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 H1D 111.3(18) . . ?
B1 O2 H2D 113(3) . . ?
C2 C1 H1 120.4 . . ?
C7 C1 H1 120.4 . . ?
C7 C1 C2 119.17(18) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 120.11(19) . . ?
C2 C3 C6 113.36(18) . . ?
C4 C3 C6 126.53(17) . . ?
C3 C4 B1 128.40(16) . . ?
C8 C4 C3 116.48(17) . . ?
C8 C4 B1 115.10(18) . . ?
O3 C6 C3 128.63(18) . . ?
O3 C6 H6 115.7 . . ?
C3 C6 H6 115.7 . . ?
C1 C7 H7 119.9 . . ?
C1 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C4 C8 H8 118.6 . . ?
C7 C8 C4 122.7(2) . . ?
C7 C8 H8 118.6 . . ?
O1 B1 C4 124.72(18) . . ?
O2 B1 O1 119.17(16) . . ?
O2 B1 C4 116.10(16) . . ?
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 1.357(2) . ?
O1 H1D 0.91(3) . ?
O2 B1 1.351(3) . ?
O2 H2D 0.79(4) . ?
O3 C6 1.211(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(4) . ?
C1 C7 1.372(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(2) . ?
C3 C4 1.417(3) . ?
C3 C6 1.470(3) . ?
C4 C8 1.399(3) . ?
C4 B1 1.589(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C6 -179.92(19) . . . . ?
C1 C7 C8 C4 0.6(3) . . . . ?
C2 C1 C7 C8 -0.6(3) . . . . ?
C2 C3 C4 C8 -0.6(3) . . . . ?
C2 C3 C4 B1 177.76(17) . . . . ?
C2 C3 C6 O3 175.8(2) . . . . ?
C3 C4 C8 C7 0.0(3) . . . . ?
C3 C4 B1 O1 4.1(3) . . . . ?
C3 C4 B1 O2 -174.88(19) . . . . ?
C4 C3 C6 O3 -4.7(4) . . . . ?
C6 C3 C4 C8 179.94(18) . . . . ?
C6 C3 C4 B1 -1.7(3) . . . . ?
C7 C1 C2 C3 0.1(3) . . . . ?
C8 C4 B1 O1 -177.57(19) . . . . ?
C8 C4 B1 O2 3.5(3) . . . . ?
B1 C4 C8 C7 -178.53(18) . . . . ?
