A second polymorph of 3,4-bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole
Becker, Lisanne; Altenburger, Kai; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe; IUCrData 1 (2016) x160960–; doi:10.1107/S2414314616009603

data_1543505
_publ_section_title
;
 A second polymorph of 3,4-bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole
;
_journal_coeditor_code           IS4008
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160960
_journal_paper_doi               10.1107/S2414314616009603
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H6 Br2 N4 S'
_chemical_formula_moiety         'C12 H6 Br2 N4 S'
_chemical_formula_sum            'C12 H6 Br2 N4 S'
_chemical_formula_weight         398.09
_chemical_name_systematic
;
3,4-Bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.0382(9)
_cell_angle_beta                 78.7453(8)
_cell_angle_gamma                61.5479(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1617(4)
_cell_length_b                   7.2787(4)
_cell_length_c                   14.4257(8)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.91
_cell_volume                     640.88(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.456
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0370P)^2^+1.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2672
_reflns_number_total             2957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4008sup1.cif
_cod_data_source_block           I
_cod_database_code               1543505
_cod_database_fobs_code          1543505
_shelx_hkl_checksum              14733
_shelx_res_checksum              92062