A Novel Sensitive Turn-on Fluorescent Zn(2+) Chemosensor Based on an Easy To Prepare C(3)-Symmetric Schiff-Base Derivative in 100% Aqueous Solution.
Zhou, Ying; Li, Zhan-Xian; Zang, Shuang-Quan; Zhu, Yan-Yan; Zhang, Hong-Yan; Hou, Hong-Wei; Mak, Thomas C. W.; Organic letters 14 (2012) 1214–1217; doi:10.1021/ol2034417

data_1507145
_publ_section_title
;
 A Novel Sensitive Turn-on Fluorescent Zn(2+) Chemosensor Based on an Easy
 To Prepare C(3)-Symmetric Schiff-Base Derivative in 100% Aqueous
 Solution.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1214
_journal_page_last               1217
_journal_paper_doi               10.1021/ol2034417
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C38 H41 Cl9 N18 O5 Zn6'
_chemical_formula_sum            'C38 H41 Cl9 N18 O5 Zn6'
_chemical_formula_weight         1541.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.754(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5336(6)
_cell_length_b                   14.7302(4)
_cell_length_c                   22.0893(5)
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2725
_cell_measurement_theta_min      2.9097
_cell_volume                     5702.4(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  0.6029
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5009
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+436.7519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                4436
_reflns_number_total             5009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2034417_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               1507145