A lower rim triazole linked calix[4]arene conjugate as a fluorescence switch on sensor for Zn2+ in blood serum milieu
Pathak, Rakesh Kumar; Dikundwar, Amol G.; Row, Tayur N. Guru; Rao, Chebrolu Pulla; Chemical Communications 46 (2010) 4345–4347; doi:10.1039/c0cc00219d

data_7111671
_publ_section_title
;
 A lower rim triazole linked calix[4]arene conjugate as a fluorescence
 switch on sensor for Zn2+ in blood serum milieu
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              4345
_journal_page_last               4347
_journal_paper_doi               10.1039/c0cc00219d
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C82 H88 N8 O6 Zn, C H4 O, C2 H3 N'
_chemical_formula_sum            'C85 H98 N9 O7 Zn'
_chemical_formula_weight         1420.10
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.959(3)
_cell_angle_beta                 65.028(4)
_cell_angle_gamma                76.432(3)
_cell_formula_units_Z            2
_cell_length_a                   15.5813(6)
_cell_length_b                   17.2524(5)
_cell_length_c                   18.4381(6)
_cell_measurement_reflns_used    31265
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.30
_cell_volume                     4351.7(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Bruker kappa Apex2'
_computing_data_reduction        SAINT32
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Brucker kappa apex2 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31265
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker)'
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         15247
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.781
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                8607
_reflns_number_total             15247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00219dsup1.cif
_cod_data_source_block           cpr085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7111671