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_4516854
_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 H10 Cl N'
_chemical_formula_sum            'C13 H10 Cl N'
_chemical_formula_weight         215.68
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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                 100.853(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.818(2)
_cell_length_b                   11.378(3)
_cell_length_c                   11.618(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.69
_cell_measurement_theta_min      10.27
_cell_volume                     1144.8(5)
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
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_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    0.298
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.200
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
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