2,6-Bis(bromomethyl)pyridine
Cuzan, Olesea; Straistari, Tatiana; Turta, Constantin; Réglier, Marius; Acta Crystallographica Section E 70 (2014) o4–; doi:10.1107/S1600536813032364

data_2239120
_publ_section_title
;
 2,6-Bis(bromomethyl)pyridine
;
_journal_coeditor_code           GK2596
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4
_journal_paper_doi               10.1107/S1600536813032364
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C7 H7 Br2 N'
_chemical_formula_moiety         'C7 H7 Br2 N'
_chemical_formula_sum            'C7 H7 Br2 N'
_chemical_formula_weight         264.96
_chemical_melting_point_gt       358
_chemical_melting_point_lt       360
_chemical_name_systematic
;
2,6-Bis(bromomethyl)pyridine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2955(19)
_cell_length_b                   12.980(3)
_cell_length_c                   7.5288(15)
_cell_measurement_reflns_used    10219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.82
_cell_volume                     849.5(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>, 2004) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scan'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10219
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.467
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.062
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0467P)^2^+1.3504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                1923
_reflns_number_total             2480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2596sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        849.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239120
_cod_database_fobs_code          2239120