1,5-Diamino-2,6-dibromo-9,10-anthraquinone
Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 68 (2012) o838–; doi:10.1107/S1600536812004229

data_2233885
_publ_section_title
;
 1,5-Diamino-2,6-dibromo-9,10-anthraquinone
;
_journal_coeditor_code           IM2352
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o838
_journal_paper_doi               10.1107/S1600536812004229
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H8 Br2 N2 O2'
_chemical_formula_moiety         'C14 H8 Br2 N2 O2'
_chemical_formula_sum            'C14 H8 Br2 N2 O2'
_chemical_formula_weight         396.04
_chemical_name_systematic
;
1,5-Diamino-2,6-dibromo-9,10-anthraquinone
;
_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           SHELXL97
_cell_angle_alpha                94.455(2)
_cell_angle_beta                 99.970(2)
_cell_angle_gamma                100.859(2)
_cell_formula_units_Z            1
_cell_length_a                   4.41770(10)
_cell_length_b                   6.2240(2)
_cell_length_c                   11.8410(3)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      38.80
_cell_measurement_theta_min      3.18
_cell_volume                     312.865(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7769
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    6.479
_exptl_absorpt_correction_T_max  0.7592
_exptl_absorpt_correction_T_min  0.1170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0454P)^2^+0.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1844
_reflns_number_total             2003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2352.cif
_cod_data_source_block           I
_cod_database_code               2233885
_cod_database_fobs_code          2233885