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_7242387
_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            'C44 H26 B F2 N7 O14 S2'
_chemical_formula_weight         989.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-23 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   9.422(2)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.34
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_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7451
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0928
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.5127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             7149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10567h2.cif
_cod_data_source_block           G64_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4268.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242387
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              44916