A selective fluorescent sensor for Zn(2+) based on aggregation-induced emission (AIE) activity and metal chelating ability of bis(2-pyridyl)diphenylethylene.
Gabr, Moustafa T.; Pigge, F. Christopher; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14039–14043; doi:10.1039/c6dt02657e

data_7040335
_publ_section_title
;
 A selective fluorescent sensor for Zn(2+) based on aggregation-induced
 emission (AIE) activity and metal chelating ability of
 bis(2-pyridyl)diphenylethylene.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14039
_journal_page_last               14043
_journal_paper_doi               10.1039/c6dt02657e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 N2 O4 Zn'
_chemical_formula_sum            'C28 H24 N2 O4 Zn'
_chemical_formula_weight         517.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-18 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.404(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5965(9)
_cell_length_b                   18.1619(18)
_cell_length_c                   15.3006(15)
_cell_measurement_reflns_used    28074
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      55.02
_cell_measurement_theta_min      1.00
_cell_volume                     2388.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Enraf-Nonius
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27531
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.889
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0503 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.9315.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.8980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4688
_reflns_number_total             5451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02657e2.cif
_cod_data_source_block           fcp164
_cod_depositor_comments          'Adding full bibliography for 7040335.cif.'
_cod_database_code               7040335
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.747
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X)
2.b Idealised Me refined as rotating group:
 C00Y(H00C,H00F,H00K), C00Z(H00P,H00S,H00V)
;
_shelx_res_checksum              85881
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id fcp16_4
_olex2_submission_special_instructions 'No special instructions were received'