Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.; The journal of physical chemistry. B 119 (2015) 11382–11390; doi:10.1021/acs.jpcb.5b03533

data_1554035
_publ_section_title
;
 Halogen Bonding and Chalcogen Bonding in
 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
;
_journal_issue                   34
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11382
_journal_page_last               11390
_journal_paper_doi               10.1021/acs.jpcb.5b03533
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C6 Br2 N4 O4 S'
_chemical_formula_sum            'C6 Br2 N4 O4 S'
_chemical_formula_weight         383.98
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_33      -0.0372632000
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_min         2.638
_diffrn_source                   'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.146
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_exptl_absorpt_correction_T_min  0.364
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    2.496
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_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0278P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
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_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C12 N8 O8 S2 BR4'
_chemical_oxdiff_usercomment     'ANOTHER FORM'
_shelx_estimated_absorpt_t_max   0.468
_shelx_estimated_absorpt_t_min   0.322
_reflns_odcompleteness_completeness 99.91
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_olex2_refinement_description
;
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