Ratiometric fluorescent Zn2+ and In3+ receptors of fused pyrazine with an aminopropanol chain in acetonitrile
Ostrowska, Katarzyna; Kaźmierska, Alicja; Rąpała-Kozik, Maria; Kalinowska-Tłuścik, Justyna; New Journal of Chemistry 38 (2014) 213–; doi:10.1039/c3nj00750b

data_7053966
_publ_section_title
;
 Ratiometric fluorescent Zn2+ and In3+ receptors of fused pyrazine with an
 aminopropanol chain in acetonitrile
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              213
_journal_paper_doi               10.1039/c3nj00750b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C26 H23 N5 O2'
_chemical_formula_sum            'C26 H23 N5 O2'
_chemical_formula_weight         437.49
_chemical_name_systematic
;
(E)-1-benzyl-3-[(3-hydroxypropylamino)-phenylmethylidene]-1,3-dihydro-2H-
pyrido[2,3-b]pyrrolo[3,2-e]pyrazin-2-one-
pyrido[3,4-b]pyrrolo[3,2-e]pyrazin-2-one
;
_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_date             2012-06-26T16:46:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.341(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1766(1)
_cell_length_b                   11.1148(1)
_cell_length_c                   21.7846(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2132.19(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32725
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.75197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.9399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4494
_reflns_number_total             5395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00750b.txt
_cod_data_source_block           new2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7053966