Intermolecular contacts in the crystal structures of specifically varied halogen and protonic group substituted azines
Hübscher, Jörg; Seichter, Wilhelm; Weber, Edwin; CrystEngComm  (2017) –; doi:10.1039/C7CE00548B

data_7228163
_publ_section_title
;
 Intermolecular contacts in the crystal structures of specifically varied
 halogen and protonic group substituted azines
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00548B
_journal_year                    2017
_chemical_formula_moiety         'C5 H2 Cl2 I N'
_chemical_formula_sum            'C5 H2 Cl2 I N'
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_volume                     721.10(4)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0211
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       irregular
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.3969P] where P=(Fo^2^+2Fc^2^)/3'
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