Fluorescent Tris-Imidazolium Sensors for Picric Acid Explosive
Bijan Roy; Arun Kumar Bar; Bappaditya Gole; Partha Sarathi Mukherjee; Journal of Organic Chemistry 78 (2013) 1306–1310; doi:10.1021/jo302585a

data_4027928
_publ_section_title
;
 Fluorescent Tris-Imidazolium Sensors for Picric Acid Explosive
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1306
_journal_page_last               1310
_journal_paper_doi               10.1021/jo302585a
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         '2(C66 H57 N6), 0.36(Br2), 6.28(Br), 10(O)'
_chemical_formula_sum            'C132 H114 Br7 N12 O10'
_chemical_formula_weight         2587.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.180(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.905(5)
_cell_length_b                   15.3839(19)
_cell_length_c                   19.874(2)
_cell_measurement_temperature    293(2)
_cell_volume                     11581(2)
_computing_cell_refinement       'Bruker kappa apex ccd'
_computing_data_collection       'Bruker kappa apex ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ortep-III
_computing_publication_material  WinGX1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1686
_diffrn_reflns_av_sigmaI/netI    0.1701
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112992
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1389
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.701
_refine_diff_density_min         -3.719
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         17883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.2367
_refine_ls_R_factor_gt           0.1150
_refine_ls_shift/su_max          14.765
_refine_ls_shift/su_mean         0.306
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3398
_refine_ls_wR_factor_ref         0.4005
_reflns_number_gt                8060
_reflns_number_total             17883
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo302585a_si_002.cif
_cod_data_source_block           sensor1
_cod_original_cell_volume        11582(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4027928