Compact device prototype for turn-on fluorescence detection of sarin based on reactive 4,4-diaryloxy-BODIPY derivatives
Liu, Lu; Li, Sheng; Luo, Wendan; Yao, Jiashuang; Liu, Taihong; Qin, Molin; Huang, Zhiyan; Ding, Liping; Fang, Yu; Sensors & Diagnostics  (2024) –; doi:10.1039/D4SD00228H

data_1572689
_publ_section_title
;
 Compact device prototype for turn-on fluorescence detection of sarin
 based on reactive 4,4-diaryloxy-BODIPY derivatives
;
_journal_name_full               'Sensors &amp; Diagnostics'
_journal_paper_doi               10.1039/D4SD00228H
_journal_year                    2024
_chemical_formula_moiety         'C28 H29 B N2 O2'
_chemical_formula_sum            'C28 H29 B N2 O2'
_chemical_formula_weight         436.34
_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_block_doi                 10.5517/ccdc.csd.cc2kg8cp
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                77.243(3)
_cell_angle_beta                 87.408(2)
_cell_angle_gamma                86.971(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7983(4)
_cell_length_b                   11.6527(7)
_cell_length_c                   13.2826(8)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    268.00
_cell_measurement_theta_max      26.155
_cell_measurement_theta_min      2.617
_cell_volume                     1174.87(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      268.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         2.111
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1401 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8508.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0456
_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/[\s^2^(Fo^2^)+(0.0706P)^2^+0.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3801
_reflns_number_total             4825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sd00228h2.cif
_cod_data_source_block           s
_cod_database_code               1572689
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.977
_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:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00O(H00O), C00P(H00P),
 C00S(H00S), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00M(H00D,H00E,H00F), C00N(H00H,H00L,H00M), C00R(H00N,
 H00Q,H00R), C00U(H00U,H00V,H00W), C00V(H00X,H00Y,H), C00X(H00Z,HA,HB)
;
_shelx_res_checksum              52270
_shelx_hkl_checksum              26523
_olex2_submission_special_instructions 'No special instructions were received'