Pyrrolo[2,3-b]quinoxaline with 2-(2-aminoethyl)pyridine chain highly selective fluorescent receptor for Zn2+exhibiting a dual fluorescence and AIEE in crystalline state
Ostrowska, Katarzyna; Dudek, Łukasz; Grolik, Jarosław; Gryl, Marlena; Stadnicka, Katarzyna; CrystEngComm 17 (2015) 498–; doi:10.1039/C4CE01612B

data_7218714
_publ_section_title
;
 Pyrrolo[2,3-b]quinoxaline with 2-(2-aminoethyl)pyridine chain highly
 selective fluorescent receptor for Zn2+exhibiting a dual fluorescence and
 AIEE in crystalline state
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              498
_journal_paper_doi               10.1039/C4CE01612B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C32 H25 N5 O3 Zn1 . C2 H3 N1'
_chemical_formula_sum            'C34 H28 N6 O3 Zn'
_chemical_formula_weight         633.99
_chemical_melting_point_gt       471
_chemical_melting_point_lt       473
_chemical_name_systematic
;
  Complex of Zn-acetate with (E)-3-{[2-(2-aminoethyl)pyridine]-
  phenylmethylidene}-1,4-dihydro-2H-1-phenylpyrrolo[2,3-b]quinoxalin-
  2-one and acetonitrile solvent molecules in the ratio 1:1:1
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3577(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.78516(8)
_cell_length_b                   14.11066(8)
_cell_length_c                   15.45815(9)
_cell_measurement_reflns_used    43078
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6725
_cell_measurement_theta_min      3.1293
_cell_volume                     2948.00(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (L. Farrugia, J. Appl. Cryst., 32 (1999) 837) 
and Mercury 2.3 (C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler, J. van de Streek, J. Appl. Cryst., 
39 (2006) 453)
;
_computing_publication_material
;
SHELXL-97 (M. Sheldrick, Acta Cryst. A64 (2008) 112)
;
_computing_structure_refinement
;
SHELXL-97 (M. Sheldrick, Acta Cryst. A64 (2008) 112)
;
_computing_structure_solution
; SIR92 (A. Altomare, G. Cascarano, 
C. Giacovazzo, A. Guagliardi, M. C. Burla, G. Polidori, M. Camalli, 
J. Appl. Cryst., 27 (1994) 435)
;
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60993
_diffrn_reflns_theta_full        76.87
_diffrn_reflns_theta_max         76.87
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
 (compiled Jul 11 2012,15:38:31)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow, light orange'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0531P)^2^+3.0688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                6188
_reflns_number_total             6207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01612b2.cif
_cod_data_source_block           2_ZnOAc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218714--7218716.cif.
;
_cod_original_sg_symbol_H-M      ' P 2(1)/n '
_cod_database_code               7218714