Imino-Phenolic-Pyridyl Conjugates of Calix[4]arene (L1 and L2) as Primary Fluorescence Switch-on Sensors for Zn2+ in Solution and in HeLa Cells and the Recognition of Pyrophosphate and ATP by [ZnL2]
Rakesh Kumar Pathak; Vijaya Kumar Hinge; Ankit Rai; Dulal Panda; Chebrolu Pulla Rao; Inorganic Chemistry 51 (2012) 4994–5005; doi:10.1021/ic202426v

data_4329027
_publ_section_title
;
 Imino-Phenolic-Pyridyl Conjugates of Calix[4]arene (L1 and L2) as Primary
 Fluorescence Switch-on Sensors for Zn2+ in Solution and in HeLa Cells and
 the Recognition of Pyrophosphate and ATP by [ZnL2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4994
_journal_page_last               5005
_journal_paper_doi               10.1021/ic202426v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C88 H96 N10 O9 Zn'
_chemical_formula_weight         1503.12
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.453(4)
_cell_angle_beta                 90.525(3)
_cell_angle_gamma                93.464(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0065(3)
_cell_length_b                   16.4816(7)
_cell_length_c                   24.5981(10)
_cell_measurement_reflns_used    7881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7892
_cell_measurement_theta_min      3.3167
_cell_volume                     4270.1(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         14984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2449
_reflns_number_gt                9015
_reflns_number_total             14984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202426v_cpr100.cif
_cod_data_source_block           cpr100
_cod_database_code               4329027