Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.
Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi; Physical chemistry chemical physics : PCCP 26 (2024) 11611–11617; doi:10.1039/d4cp00101j

data_7248362
_publ_section_title
;
 Mechanistic insights into diversified photoluminescence behaviours of
 BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11611
_journal_page_last               11617
_journal_paper_doi               10.1039/d4cp00101j
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H14 B F2 N3 O S'
_chemical_formula_sum            'C16 H14 B F2 N3 O S'
_chemical_formula_weight         444.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-17 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.989(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9897(8)
_cell_length_b                   11.3528(11)
_cell_length_c                   34.408(3)
_cell_measurement_reflns_used    3231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.101
_cell_measurement_theta_min      2.971
_cell_volume                     3121.0(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            19004
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.9194.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1426
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+2.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7092
_reflns_number_total             13604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp00101j2.cif
_cod_data_source_block           221012sunq1_0m
_cod_depositor_comments
;
Adding full bibliography for 7248361--7248363.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C65 H56 B3 F8 N12 O4 S4'
_cod_original_formula_weight         1381.88
_cod_original_formula_moiety         '3(C16 H14 B F2 N3 O S), C17 H14 F2 N3 O S'
_cod_original_formula_units_Z            2
_cod_database_code               7248362
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01D(H01D), C01G(H01G), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02U), C02C(H02H)
2.b Idealised Me refined as rotating group:
 C02D(H02I,H02J,H02K), C02E(H02B,H02C,H02D), C02F(H02L,H02M,H02N), C02G(H02V,
 H02W,H02X), C02H(H02Y,H,HA), C02J(H02E,H02F,H02G), C02M(H02O,H02P,H02Q),
 C02N(H02R,H02S,H02T)
;
_shelx_res_checksum              47805
_olex2_submission_special_instructions 'No special instructions were received'