Synthesis of novel AIEE active pyridopyrazines and their applications as chromogenic and fluorogenic probes for Hg2+ detection in aqueous media
Gupta, Shalu; Milton, Marilyn D.; New Journal of Chemistry 42 (2018) 2838–; doi:10.1039/C7NJ04573E

data_7056872
_publ_section_title
;
 Synthesis of novel AIEE active pyridopyrazines and their applications as
 chromogenic and fluorogenic probes for Hg2+ detection in aqueous media
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2838
_journal_paper_doi               10.1039/C7NJ04573E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C34 H20 Cl3 N5'
_chemical_formula_weight         604.90
_chemical_name_systematic        GS-68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-16 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(7)
_cell_angle_beta                 102.514(7)
_cell_angle_gamma                90.00(6)
_cell_formula_units_Z            4
_cell_length_a                   9.0622(7)
_cell_length_b                   16.3810(13)
_cell_length_c                   19.4841(16)
_cell_measurement_reflns_used    3916
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.0680
_cell_measurement_theta_min      3.2650
_cell_volume                     2823.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39972
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.359
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2076
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+1.9741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                3110
_reflns_number_total             7068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj04573e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7056872.cif.'
_cod_original_cell_volume        2823.6(4)
_cod_database_code               7056872