Hydrohalogenation of Ethynylpyridines Involving Nucleophilic Attack of a Halide Ion.
Muragishi, Kengo; Asahara, Haruyasu; Nishiwaki, Nagatoshi; ACS omega 2 (2017) 1265–1272; doi:10.1021/acsomega.7b00133

data_4516853
_publ_section_title
;
 Hydrohalogenation of Ethynylpyridines Involving Nucleophilic Attack of a
 Halide Ion.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              1265
_journal_page_last               1272
_journal_paper_doi               10.1021/acsomega.7b00133
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'C13 H11 Br2 N'
_chemical_formula_sum            'C13 H11 Br2 N'
_chemical_formula_weight         341.04
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.65(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.510(5)
_cell_length_b                   18.280(6)
_cell_length_c                   9.683(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.93
_cell_measurement_theta_min      13.96
_cell_volume                     1266.7(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -0.884
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -2.300
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                2045
_reflns_number_total             2906
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ao7b00133_si_003.cif
_cod_data_source_block           141121a___________________
_cod_original_cell_volume        1266.8(11)
_cod_database_code               4516853