2-Bromo-5-methylpyridine
Roy, Mrittika; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x160090–; doi:10.1107/S2414314616000900

data_1542454
_publ_section_title
;
 2-Bromo-5-methylpyridine
;
_journal_coeditor_code           SU4009
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160090
_journal_paper_doi               10.1107/S2414314616000900
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H6 Br N'
_chemical_formula_moiety         'C6 H6 Br N'
_chemical_formula_sum            'C6 H6 Br N'
_chemical_formula_weight         172.02
_chemical_name_systematic
;
2-Bromo-5-methylpyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.503(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1889(18)
_cell_length_b                   6.614(2)
_cell_length_c                   7.835(2)
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.30
_cell_volume                     320.11(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i> and  2015), SHELXL2014
(Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4211
_diffrn_reflns_theta_full        25.2500
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.305
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7846
_exptl_crystal_description       block
_exptl_crystal_F_000             167.5322
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5306
_refine_diff_density_min         -0.4963
_refine_ls_goodness_of_fit_ref   1.0987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     53
_refine_ls_number_reflns         639
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.0922
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.1977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                586
_reflns_number_total             639
_reflns_threshold_expression     'I> 2\s(I)'
_cod_data_source_file            su4009sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542454.cif.'
_cod_original_cell_volume        320.12(17)
_cod_database_code               1542454
_cod_database_fobs_code          1542454