CuII-Mediated Synthesis of a New Fluorescent Pyrido[1,2-a]quinoxalin-11-ium Derivative
Rik Rani Koner; Manabendra Ray; Inorganic Chemistry 47 (2008) 9122–9124; doi:10.1021/ic8008464

data_4305926
_publ_contact_author_address
;Depertment of Chemistry
IIT - Guwahati
North-Guwahati - 781039
;
_publ_contact_author_email       manabray@iitg.ernet.in
_publ_contact_author_fax         913612690762
_publ_contact_author_name        'Dr.Manabendra Ray'
_publ_contact_author_phone       913612582310
_publ_section_title
;
CuII-Mediated Synthesis of a New Fluorescent Pyrido[1,2-a]quinoxalin-11-ium
Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9122
_journal_page_last               9124
_journal_paper_doi               10.1021/ic8008464
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        Synthesis
_chemical_formula_sum            'C13 H10 N4 O S'
_chemical_formula_weight         270.31
_chemical_name_common            ORGSCN
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.728(6)
_cell_angle_beta                 90.896(7)
_cell_angle_gamma                108.176(6)
_cell_formula_units_Z            4
_cell_length_a                   9.3055(9)
_cell_length_b                   11.6353(11)
_cell_length_c                   12.8604(13)
_cell_measurement_reflns_used    2835
_cell_measurement_temperature    296(2)
_cell_volume                     1258.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13215
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         3.87
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.254
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             560
_exptl_crystal_recrystallization_method 'Slow evaporation of methanol'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0900P)^2^+0.6781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                3732
_reflns_number_total             6383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008464_si_002_1.cif
_cod_data_source_block           trial
_cod_database_code               4305926