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_4346447
_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_moiety         '(C56 H36 N10 O2 Zn) . (C1.80 H7.20 O1.80)'
_chemical_formula_sum            'C57.8 H43.2 N10 O3.8 Zn'
_chemical_formula_weight         1003.99
_chemical_melting_point          594
_chemical_name_systematic
;
 (E)-3-[(pyridin-2-ylamino)phenylmethylidene]-1,3-dihydro-2H-
 1-phenylpyrrolo[2,3-b]quinoxalin-2-one with Zn(II) 2:1 copmplex 
 and 0.90 methanol 
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 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                 93.0418(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6633(1)
_cell_length_b                   14.0837(1)
_cell_length_c                   18.5416(1)
_cell_measurement_reflns_used    43270
_cell_measurement_temperature    119.90(14)
_cell_measurement_theta_max      76.6651
_cell_measurement_theta_min      3.2714
_cell_volume                     4866.76(5)
_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      119.90(14)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73822
_diffrn_reflns_theta_full        76.48
_diffrn_reflns_theta_max         76.48
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7178
_exptl_absorpt_correction_T_min  0.5519
_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
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0556P)^2^+5.7233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                4927
_reflns_number_total             5114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01533_si_004.cif
_cod_data_source_block           '[(E)-2]2Zn'
_cod_original_sg_symbol_H-M      'I 2/a  '
_cod_original_formula_sum        'C57.80 H43.20 N10 O3.80 Zn'
_cod_database_code               4346447