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_4027929
_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), 4(C6 H2 N3 O7), C4 H8 O2, 2(Br), 2(O)'
_chemical_formula_sum            'C160 H130 Br2 N24 O32'
_chemical_formula_weight         3060.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 99.903(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2753(19)
_cell_length_b                   15.4099(14)
_cell_length_c                   31.734(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7358.6(15)
_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      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1711
_diffrn_reflns_av_sigmaI/netI    0.4500
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            66094
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         40898
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.4484
_refine_ls_R_factor_gt           0.1446
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.357
_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          0.3184
_refine_ls_wR_factor_ref         0.4812
_reflns_number_gt                8274
_reflns_number_total             40898
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo302585a_si_003.cif
_cod_data_source_block           sensorwithpa
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4027929