Biasing hydrogen bond donating host systems towards chemical warfare agent recognition.
Hiscock, Jennifer R.; Wells, Neil J.; Ede, Jayne A.; Gale, Philip A.; Sambrook, Mark R.; Organic & biomolecular chemistry 14 (2016) 9560–9567; doi:10.1039/c6ob01210h

data_7155284
_publ_section_title
;
 Biasing hydrogen bond donating host systems towards chemical warfare
 agent recognition.
;
_journal_issue                   40
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9560
_journal_page_last               9567
_journal_paper_doi               10.1039/c6ob01210h
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C14 H10 B F3 N2 O S, 0.5(H2 O)'
_chemical_formula_sum            'C14 H11 B F3 N2 O1.5 S'
_chemical_formula_weight         331.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-17
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;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                107.953(2)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.4
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_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-VHF'
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_diffrn_reflns_av_R_equivalents  0.0859
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -11
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_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
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_exptl_absorpt_coefficient_mu    0.263
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
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_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.055
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
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'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7155284--7155285.cif.'
_cod_original_cell_volume        1442.5(6)
_cod_database_code               7155284
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.999
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_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N201(H20A), N101(H10A), C202(H202), C102(H102), C204(H204), C203(H203),
 C114(H114), C103(H103), C205(H205), C104(H104), C113(H113), C105(H105),
 C110(H110), C109(H109), C210(H210), C209(H209), C1(H1), C2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O201(H201), O101(H101)
;
_shelx_res_checksum              65841
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'