6-Aminoacridizinium bromide: a fluorescence probe which lights up in AT-rich regions of DNA
Ihmels, Heiko; Faulhaber, Katja; Wissel, Kathrin; Viola, Giampietro; Vedaldi, Daniela; Organic & Biomolecular Chemistry 1 (2003) 2999–3001; doi:10.1039/b305439j

data_7151483
_publ_section_title
;
 6-Aminoacridizinium bromide: a fluorescence probe which lights up in
 AT-rich regions of DNA
;
_journal_issue                   17
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2999
_journal_page_last               3001
_journal_paper_doi               10.1039/b305439j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C13 H13 Cl N2 O'
_chemical_formula_weight         248.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                113.6800(10)
_cell_angle_beta                 106.518(2)
_cell_angle_gamma                96.026(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4271(7)
_cell_length_b                   9.2771(9)
_cell_length_c                   9.6627(9)
_cell_measurement_reflns_used    6868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.068
_cell_measurement_theta_min      2.465
_cell_volume                     566.05(9)
_computing_cell_refinement       'SAINT-NT V5/6.0'
_computing_data_collection       'SMART-NT V5.624'
_computing_data_reduction        'SAINT-NT V5/6.0'
_computing_molecular_graphics    'XP in SHELXL-97'
_computing_publication_material  'XP in SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex on D8-Goniometer'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10950
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.980000
_exptl_absorpt_correction_T_min  0.792766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.03 (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0764P)^2^+0.2539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                1967
_reflns_number_total             2004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305439j.txt
_cod_data_source_block           sadm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151483