An NBD-armed thiacalix[4]arene-derived colorimetric and fluorometric chemosensor for Ag+: a metal-ligand receptor of anions.
Fu, Yu; Mu, Lan; Zeng, Xi; Zhao, Jiang-Lin; Redshaw, Carl; Ni, Xin-Long; Yamato, Takehiko; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3552–3560; doi:10.1039/c2dt32115g

data_7022237
_publ_section_title
;
 An NBD-armed thiacalix[4]arene-derived colorimetric and fluorometric
 chemosensor for Ag+: a metal-ligand receptor of anions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3552
_journal_page_last               3560
_journal_paper_doi               10.1039/c2dt32115g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C56 H70 N5 O7 S4'
_chemical_formula_weight         1053.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.845(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.134(7)
_cell_length_b                   13.205(6)
_cell_length_c                   32.722(14)
_cell_measurement_temperature    293(2)
_cell_volume                     6349(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_sigmaI/netI    0.1435
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42181
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11111
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                4320
_reflns_number_total             11111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32115g.txt
_cod_data_source_block           880517
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022237