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_4512737
_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 H6 Br N2 S, Br3'
_chemical_formula_sum            'C7 H6 Br4 N2 S'
_chemical_formula_weight         469.84
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_formula_units_Z            2
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_cell_length_b                   8.6933(2)
_cell_length_c                   8.9277(3)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6900
_cell_measurement_theta_min      5.1670
_cell_volume                     578.98(4)
_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., 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.986
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_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    18.360
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   numerical
_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            'orange yellow'
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0245P)^2^+0.9447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2408
_reflns_number_total             2427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501482u_si_003.cif
_cod_data_source_block           finalbr2
_cod_depositor_comments
'Adding full bibliography for 4512737--4512739.cif.'
_cod_original_cell_volume        578.98(3)
_cod_database_code               4512737
_shelx_estimated_absorpt_t_min   0.133
_shelx_estimated_absorpt_t_max   0.356
_shelxl_version_number           2014-3
_shelx_res_checksum              75014
_shelx_hkl_checksum              32304