5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
Gilandoust, Maryam; Harsha, K. B.; Madan Kumar, S.; Rakesh, K. S.; Lokanath, N. K.; Byrappa, K.; Rangappa, K. S.; IUCrData 1 (2016) x161944–; doi:10.1107/S2414314616019441

data_1544779
_publ_section_title
;
 5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
;
_journal_coeditor_code           SJ4072
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161944
_journal_paper_doi               10.1107/S2414314616019441
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C5 H3 Br N4'
_chemical_formula_moiety         'C5 H3 Br N4'
_chemical_formula_sum            'C5 H3 Br N4'
_chemical_formula_weight         199.02
_chemical_name_systematic
;
5-Bromo-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 94.574(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9511(4)
_cell_length_b                   14.3306(11)
_cell_length_c                   11.3670(10)
_cell_measurement_reflns_used    1129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     641.57(10)
_computing_cell_refinement
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle CCD'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2438
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.291
_exptl_absorpt_coefficient_mu    6.321
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       colourless
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.484
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0649P)^2^+0.2378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                977
_reflns_number_total             1129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4072sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        641.57(9)
_cod_database_code               1544779
_cod_database_fobs_code          1544779
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.324
_shelx_hkl_checksum              30998
_shelx_res_checksum              63173