3,6,8-Tribromoquinoline
Çelik, Ísmail; Akkurt, Mehmet; Ökten, Salih; Çakmak, Osman; García-Granda, Santiago; Acta Crystallographica Section E 66 (2010) o3133–; doi:10.1107/S1600536810045484

data_2228523
_publ_section_title
;
 3,6,8-Tribromoquinoline
;
_journal_coeditor_code           PV2350
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3133
_journal_paper_doi               10.1107/S1600536810045484
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H4 Br3 N'
_chemical_formula_moiety         'C9 H4 Br3 N'
_chemical_formula_sum            'C9 H4 Br3 N'
_chemical_formula_weight         365.83
_chemical_name_systematic
;
3,6,8-Tribromoquinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.827(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9810(2)
_cell_length_b                   12.4176(4)
_cell_length_c                   19.7419(6)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.4407
_cell_measurement_theta_min      3.5564
_cell_volume                     974.74(7)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_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(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Ruby Gemini CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3688
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        70.57
_diffrn_reflns_theta_max         70.57
_diffrn_reflns_theta_min         5.73
_exptl_absorpt_coefficient_mu    14.931
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.5091
_exptl_crystal_size_mid          0.0630
_exptl_crystal_size_min          0.0301
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                1484
_reflns_number_total             1816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2350.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228523
_cod_database_fobs_code          2228523