Chelate Ring Size Effect as a Factor of Selective Fluorescent Recognition of Zn(2+) Ions by Pyrrolo[2,3-b]quinoxaline with a Substituted 2-Pyridyl Group Receptor.
Ostrowska, Katarzyna; Musielak, Bogdan; Szneler, Edward; Dudek, Łukasz; Gryl, Marlena; Stadnicka, Katarzyna; Inorganic chemistry 54 (2015) 8423–8435; doi:10.1021/acs.inorgchem.5b01533

data_4346449
_publ_section_title
;
 Chelate Ring Size Effect as a Factor of Selective Fluorescent Recognition
 of Zn(2+) Ions by Pyrrolo[2,3-b]quinoxaline with a Substituted 2-Pyridyl
 Group Receptor.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8423
_journal_page_last               8435
_journal_paper_doi               10.1021/acs.inorgchem.5b01533
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H19 N5 O'
_chemical_formula_weight         441.48
_chemical_melting_point_gt       511
_chemical_melting_point_lt       513
_chemical_name_systematic
;
 (E)-3-[(pyridin-2-ylamino)phenylmethylidene]-1,3-dihydro-2H-
 1-phenylpyrrolo[2,3-b]quinoxalin-2-one
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 105.614(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2768(7)
_cell_length_b                   6.4518(3)
_cell_length_c                   15.1230(7)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    104.9(4)
_cell_measurement_theta_max      28.8590
_cell_measurement_theta_min      3.6250
_cell_volume                     1059.68(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_environment      N~2~
_diffrn_ambient_temperature      104.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25589
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.2832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2317
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01533_si_002.cif
_cod_data_source_block           (E)-2_isomer
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               4346449