A water-soluble, small molecular fluorescent sensor with femtomolar sensitivity for zinc ion.
Wang, Huan-Huan; Gan, Quan; Wang, Xiao-Jun; Xue, Lin; Liu, Sheng-Hua; Jiang, Hua; Organic letters 9 (2007) 4995–4998; doi:10.1021/ol702192m

data_1505603
_publ_section_title
;
 A water-soluble, small molecular fluorescent sensor with femtomolar
 sensitivity for zinc ion.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              4995
_journal_page_last               4998
_journal_paper_doi               10.1021/ol702192m
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C51 H54 Cl2 N8 O17 Zn2'
_chemical_formula_weight         1252.66
_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                97.7400(10)
_cell_angle_beta                 90.6290(10)
_cell_angle_gamma                109.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4480(2)
_cell_length_b                   12.9271(3)
_cell_length_c                   22.4611(5)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.32
_cell_volume                     2831.12(11)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44327
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         13954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+0.8919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                8445
_reflns_number_total             13954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol702192m-file004.cif
_cod_data_source_block           070608a_0m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2831.11(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505603