Interdigitated Hydrogen Bonds: Electrophile Activation for Covalent Capture and Fluorescence Turn-On Detection of Cyanide
Junyong Jo; András Olasz; Chun-Hsing Chen; Dongwhan Lee; Journal of the American Chemical Society 135 (2013) 3620–3632; doi:10.1021/ja312313f

data_4119416
_publ_section_title
;
 Interdigitated Hydrogen Bonds: Electrophile Activation for Covalent
 Capture and Fluorescence Turn-On Detection of Cyanide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3620
_journal_page_last               3632
_journal_paper_doi               10.1021/ja312313f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C28 H34 F3.00 N3 O5'
_chemical_formula_sum            'C28 H34 F3 N3 O5'
_chemical_formula_weight         549.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-11-15
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                72.033(2)
_cell_angle_beta                 72.101(2)
_cell_angle_gamma                72.389(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7046(12)
_cell_length_b                   10.8049(13)
_cell_length_c                   14.9013(18)
_cell_measurement_reflns_used    4877
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1376.6(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f &amp; \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21772
_diffrn_reflns_theta_full        29.367
_diffrn_reflns_theta_max         29.966
_diffrn_reflns_theta_min         1.478
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer &amp; Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9979
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7922
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.0006212
_refine_ls_shift/su_mean         0.0000428
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.13P)^2^ + 2.77P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2609
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2609
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5649
_reflns_number_total             7922
_reflns_threshold_expression     I&gt;2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.51
_oxford_diffrn_Wilson_scale      51.21
_oxford_refine_ls_r_factor_ref   0.1084
_oxford_refine_ls_scale          0.15768(15)
_oxford_reflns_number_all        7922
_oxford_reflns_threshold_expression_ref I&gt;-10.0\s(I)
_oxford_structure_analysis_title 'mo_10114_0m in P-1'
_cod_data_source_file            ja312313f_si_002.cif
_cod_data_source_block           10114
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H34 F3.00 N3 O5'
_cod_database_code               4119416