New Strategy for Quantifying Biological Zinc by a Modified Zinpyr Fluorescence Sensor
Xiao-an Zhang; Dugan Hayes; Sarah J. Smith; Simone Friedle; Stephen J. Lippard; Journal of the American Chemical Society 130 (2008) 15788–15789; doi:10.1021/ja807156b

data_4108755
_publ_contact_author             Stephen_J_Lippard
_publ_contact_author_email       lippard@mit.edu
_publ_section_title
;
 New Strategy for Quantifying Biological Zinc by a Modified Zinpyr
 Fluorescence Sensor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15788
_journal_page_last               15789
_journal_paper_doi               10.1021/ja807156b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '(C44 H34 Cl2 N8 O5)(DMSO)2(H2O)1.5'
_chemical_formula_sum            'C48 H48 Cl2 N8 O8.5 S2'
_chemical_formula_weight         1007.96
_chemical_name_common            ZPP1
_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                83.814(3)
_cell_angle_beta                 76.198(3)
_cell_angle_gamma                60.728(3)
_cell_formula_units_Z            2
_cell_length_a                   13.207(2)
_cell_length_b                   13.372(2)
_cell_length_c                   16.028(3)
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.17
_cell_volume                     2397.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37063
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9775
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0771P)^2^+2.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                7092
_reflns_number_total             9775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807156b_si_002.cif
_cod_data_source_block           sf016
_cod_original_cell_volume        2397.8(8)
_cod_original_formula_sum        'C48 H48 Cl2 N8 O8.50 S2'
_cod_database_code               4108755