A molecular design towards sulfonyl aza-BODIPY based NIR fluorescent and colorimetric probe for selective cysteine detection
Pham, Thanh Chung; Choi, Yeonghwan; Bae, Chaeeon; Tran, Cong So; Kim, Dongwon; Jung, Ok-Sang; Kang, Yong-Cheol; Seo, SungYong; Kim, Hyun Sung; Yun, Hwayoung; Zhou, Xin; Lee, Songyi; RSC Advances 11 (2021) 10154–10158; doi:10.1039/D0RA10567H

data_7242386
_publ_section_title
;
 A molecular design towards sulfonyl aza-BODIPY based NIR fluorescent and
 colorimetric probe for selective cysteine detection
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              10154
_journal_page_last               10158
_journal_paper_doi               10.1039/D0RA10567H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C56 H44 B F2 N5 O6 S2'
_chemical_formula_weight         995.89
_chemical_name_systematic        BDP-2
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   14.974(3)
_cell_measurement_reflns_used    101061
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      0.401
_cell_volume                     4970.4(17)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -58
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57458
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.444
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         16997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8565
_reflns_number_total             16997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10567h2.cif
_cod_data_source_block           G67_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242386
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              83899