Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
Koskinen, Laura; Jääskeläinen, Sirpa; Hirva, Pipsa; Haukka, Matti; Crystal Growth & Design 15 (2015) 1160–; doi:10.1021/cg501482u

data_4512738
_publ_section_title
;
 Tunable Interaction Strength and Nature of the
 S&#x00B7;&#x00B7;&#x00B7;Br Halogen Bonds in [(Thione)Br2] Systems
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1160
_journal_paper_doi               10.1021/cg501482u
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C7 H5 Br2 N S2'
_chemical_formula_sum            'C7 H5 Br2 N S2'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
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_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
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_diffrn_measurement_device       '\k-geometry diffractometer'
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_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       3
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5937
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_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0000'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.016
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_refine_diff_density_min         -0.408
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(5)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0284P)^2^+0.2622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1863
_reflns_number_total             1914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501482u_si_002.cif
_cod_data_source_block           lk04021413
_cod_depositor_comments
'Adding full bibliography for 4512737--4512739.cif.'
_cod_original_cell_volume        927.25(4)
_cod_database_code               4512738
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.793
_shelxl_version_number           2014-1
_shelx_res_checksum              58939
_shelx_hkl_checksum              3872