6,8-Dibromoquinoline
Çelik, Ísmail; Akkurt, Mehmet; Çakmak, Osman; Ökten, Salih; García-Granda, Santiago; Acta Crystallographica Section E 66 (2010) o2997–o2998; doi:10.1107/S1600536810043242

data_2227579
_publ_section_title
;
 6,8-Dibromoquinoline
;
_journal_coeditor_code           HB5698
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2997
_journal_page_last               o2998
_journal_paper_doi               10.1107/S1600536810043242
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H5 Br2 N'
_chemical_formula_moiety         'C9 H5 Br2 N'
_chemical_formula_sum            'C9 H5 Br2 N'
_chemical_formula_weight         286.94
_chemical_name_systematic
;
6,8-Dibromoquinoline
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 109.589(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3436(12)
_cell_length_b                   9.8961(15)
_cell_length_c                   13.0108(18)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    296.5
_cell_measurement_theta_max      70.31
_cell_measurement_theta_min      3.60
_cell_volume                     890.8(3)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296.5
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Ruby Gemini CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1598
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        70.45
_diffrn_reflns_theta_max         70.45
_diffrn_reflns_theta_min         5.75
_exptl_absorpt_coefficient_mu    11.040
_exptl_absorpt_correction_T_max  0.0801
_exptl_absorpt_correction_T_min  0.0521
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
[XABS2 (Parkin <i>et al.</i>, 1995); cubic fit to sin(\q)/\l - 24
parameters]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                1075
_reflns_number_total             1598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5698.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227579
_cod_database_fobs_code          2227579