3,5-Dibromo-6-methylpyridin-2-amine
Krishna Murthy, P.; Sreenivasa Rao, R.; Suneetha, V.; Giri, L.; Suchetan, P. A.; IUCrData 2 (2017) x170728–; doi:10.1107/S2414314617007283

data_1546688
_publ_section_title
;
 3,5-Dibromo-6-methylpyridin-2-amine
;
_journal_coeditor_code           HB4147
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170728
_journal_paper_doi               10.1107/S2414314617007283
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C6 H6 Br2 N2'
_chemical_formula_moiety         'C6 H6 Br2 N2'
_chemical_formula_sum            'C6 H6 Br2 N2'
_chemical_formula_weight         265.95
_chemical_name_systematic
;
3,5-Dibromo-6-methylpyridin-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 105.720(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1047(16)
_cell_length_b                   4.0310(4)
_cell_length_c                   15.7631(18)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.4
_cell_volume                     801.54(16)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10577
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.645
_diffrn_reflns_theta_min         2.363
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    10.037
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.862
_refine_ls_extinction_coef       0.064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+0.4630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                1461
_reflns_number_total             1670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4147sup1.cif
_cod_data_source_block           I
_cod_database_code               1546688
_cod_database_fobs_code          1546688
_shelx_estimated_absorpt_t_min   0.180
_shelx_estimated_absorpt_t_max   0.239
_shelx_hkl_checksum              84759
_shelx_res_checksum              21962