Mechanistic insights into heavy metal ion sensing by NOS<sub>2</sub>-macrocyclic fluorosensors via the structure-function relationship: influences of fluorophores, solvents and anions.
Lee, Eunji; Ju, Huiyeong; Park, In-Hyeok; Park, Sunhong; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung; The Analyst 145 (2020) 1667–1676; doi:10.1039/c9an02466b

data_1556853
_publ_section_title
;
 Mechanistic insights into heavy metal ion sensing by
 NOS<sub>2</sub>-macrocyclic fluorosensors via the structure-function
 relationship: influences of fluorophores, solvents and anions.
;
_journal_issue                   5
_journal_name_full               'The Analyst'
_journal_page_first              1667
_journal_page_last               1676
_journal_paper_doi               10.1039/c9an02466b
_journal_volume                  145
_journal_year                    2020
_chemical_formula_sum            'C174 H186 Ag6 Cl6 N6 O30 S12'
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_chemical_name_common            EJAntraL/DCM+AgClO4/MeOH->Layer
_space_group_crystal_system      cubic
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_space_group_name_Hall           '-P 2ac 2ab 3'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   25.8366(2)
_cell_length_c                   25.8366(2)
_cell_measurement_reflns_used    6853
_cell_measurement_temperature    173.(2)
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_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      173.(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_k_min       -29
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
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_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^)+(0.3100P)^2^+0.2600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3994
_refine_ls_wR_factor_ref         0.4934
_reflns_number_gt                1937
_reflns_number_total             5344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9an02466b1.cif
_cod_data_source_block           1
_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 

 Adding full bibliography for 1556851--1556856.cif.
;
_cod_original_cell_volume        17246.7(4)
_cod_database_code               1556853
_shelx_res_checksum              53793
_shelx_hkl_checksum              44135