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_4305927
_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_formula_sum            'C12 H10 Cl N3 O4'
_chemical_formula_weight         295.68
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.32910(10)
_cell_length_b                   12.9283(3)
_cell_length_c                   15.4054(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1241.04(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.668
_diffrn_measured_fraction_theta_max 0.668
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12571
_diffrn_reflns_theta_full        32.20
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.326
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0004(11)
_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   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.618
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(0.09(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0731+0.0000*P+(0.0550P)^2^+0.1578sin\q/\l]
 where P = 0.01160Fo^2^ + 0.98840Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                1400
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008464_si_002_2.cif
_cod_data_source_block           mrtrial
_cod_database_code               4305927