A Pyrenyl-Appended Triazole-Based Calix[4]arene as a Fluorescent Sensor for Cd^2+^ and Zn^2+^
Sun Young Park; Jung Hee Yoon; Chang Seop Hong; Rachid Souane; Jong Seung Kim; Susan E. Matthews; Jacques Vicens; Journal of Organic Chemistry 73 (2008) 8212–8218; doi:10.1021/jo8012918

data_4023787
_publ_section_title
;
 A Pyrenyl-Appended Triazole-Based Calix[4]arene as a
 Fluorescent Sensor for Cd^2+^ and Zn^2+^
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8212
_journal_page_last               8218
_journal_paper_doi               10.1021/jo8012918
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C88 H92 N8 O6'
_chemical_formula_weight         1357.70
_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                 105.533(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3773(19)
_cell_length_b                   12.3711(8)
_cell_length_c                   22.9745(15)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.725
_cell_measurement_theta_min      2.221
_cell_volume                     7770.8(9)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.1961
_diffrn_reflns_av_sigmaI/netI    0.2243
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            125784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         19038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.2738
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                5300
_reflns_number_total             19038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8012918_si_002.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023787