3,5-Dibromo-4-methylpyridine
Medjani, Meriem; Brihi, Ouarda; Bouraoui, Hazem; Hamdouni, Noudjoud; Boudjada, Ali; Meinnel, Jean; IUCrData 1 (2016) x160859–; doi:10.1107/S2414314616008592

data_1543418
_publ_section_title
;
 3,5-Dibromo-4-methylpyridine
;
_journal_coeditor_code           SJ4042
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160859
_journal_paper_doi               10.1107/S2414314616008592
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H5 Br2 N'
_chemical_formula_moiety         'C6 H5 Br2 N'
_chemical_formula_sum            'C6 H5 Br2 N'
_chemical_formula_weight         250.91
_chemical_name_systematic
;
3,5-Dibromo-4-methylpyridine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.178(3)
_cell_length_b                   6.9187(18)
_cell_length_c                   7.6407(12)
_cell_measurement_reflns_used    659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.116
_cell_measurement_theta_min      4.102
_cell_volume                     749.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0226
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.8852
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       'CCD rotation images, thin slices \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3138
_diffrn_reflns_theta_full        30.014
_diffrn_reflns_theta_max         32.4916
_diffrn_reflns_theta_min         3.0286
_exptl_absorpt_coefficient_mu    10.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0347P)^2^+0.0979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                650
_reflns_number_total             1228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4042sup1.cif
_cod_data_source_block           I
_cod_database_code               1543418
_shelx_estimated_absorpt_t_min   0.56565
_shelx_estimated_absorpt_t_max   1
_shelx_hkl_checksum              46828
_shelx_res_checksum              28893
_shelxl_version_number           2014/6
_cod_database_fobs_code 1543418