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_7053965
_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         'C25 H21 N5 O2, H2 O'
_chemical_formula_sum            'C25 H23 N5 O3'
_chemical_formula_weight         441.48
_chemical_name_common            'Compound KO3'
_chemical_name_systematic
;
(E)-3-[(3-hydroxypropylamino)-phenylmethylidene]-1,3-dihydro-2H-
1-phenylpyrido[2,3-b]pyrrolo[2,3-e]pyrazin-2-one
monohydrate
;
_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             2012-06-26T14:59:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2202(2)
_cell_length_b                   6.1966(4)
_cell_length_c                   31.8009(10)
_cell_measurement_reflns_used    7822
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2085.37(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0199207
_diffrn_orient_matrix_UB_12      -0.0052391
_diffrn_orient_matrix_UB_13      -0.0330545
_diffrn_orient_matrix_UB_21      -0.1519423
_diffrn_orient_matrix_UB_22      0.0275074
_diffrn_orient_matrix_UB_23      -0.0043542
_diffrn_orient_matrix_UB_31      0.0505958
_diffrn_orient_matrix_UB_32      0.084634
_diffrn_orient_matrix_UB_33      0.0001327
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            14239
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO-SMN; Otwinowski & Minor, 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1006P)^2^+1.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                3177
_reflns_number_total             4696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00750b.txt
_cod_data_source_block           new1
_cod_original_cell_volume        2085.48(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053965