Novel zinc fluorescent probe bearing dansyl and aminoquinoline groupsElectronic supplementary information (ESI) available: NMR spectra and assignment, UV titration details, crystal structure and competitive fluorescent experiments of L. See http://www.rsc.org/suppdata/cc/b2/b202976f/
Jiang, Pengju; Chen, Lizhen; Lin, Jun; Liu, Qin; Ding, Jun; Gao, Xiang; Guo, Zijian; Chemical Communications  (2002) 1424–; doi:10.1039/b202976f

data_7111219
_publ_section_title
;
 Novel zinc fluorescent probe bearing dansyl and aminoquinoline
 groupsElectronic supplementary information (ESI) available: NMR spectra
 and assignment, UV titration details, crystal structure and competitive
 fluorescent experiments of L. See
 http://www.rsc.org/suppdata/cc/b2/b202976f/
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1424
_journal_paper_doi               10.1039/b202976f
_journal_year                    2002
_chemical_formula_moiety         'C21 H19 N3 O2 S'
_chemical_formula_sum            'C21 H19 N3 O2 S'
_chemical_formula_weight         377.45
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.397(2)
_cell_length_b                   13.967(3)
_cell_length_c                   15.759(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.50
_cell_measurement_theta_min      3.56
_cell_volume                     1841.6(7)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius 1990)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1990)'
_computing_data_reduction        'CAD-4 Software (Enraf-Nonius 1990)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material
'SHELXTL-97 (Sheldrick, 1997) and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CAD 4'
_diffrn_measurement_method       '\w 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3452
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        3.60
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.459
_refine_ls_extinction_coef       0.053(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.850
_refine_ls_R_factor_all          0.3398
_refine_ls_R_factor_gt           0.2483
_refine_ls_shift/su_max          0.560
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5043
_refine_ls_wR_factor_ref         0.6205
_reflns_number_gt                1939
_reflns_number_total             3220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202976fsup1.cif
_cod_data_source_block           ccB202976F
_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 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111219