1-(3-Bromopropyl)-4-(2-pyridyl)-1<i>H</i>-1,2,3-triazole
Crowley, James D.; Bandeen, Pauline H.; Hanton, Lyall R.; Acta Crystallographica Section E 65 (2009) o999–o1000; doi:10.1107/S1600536809012148

data_2221663
_publ_section_title
;
 1-(3-Bromopropyl)-4-(2-pyridyl)-1<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           FJ2204
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o999
_journal_page_last               o1000
_journal_paper_doi               10.1107/S1600536809012148
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H11 Br N4'
_chemical_formula_moiety         'C10 H11 Br N4'
_chemical_formula_sum            'C10 H11 Br N4'
_chemical_formula_weight         267.14
_chemical_melting_point          362
_chemical_name_systematic
;
1-(3-Bromopropyl)-4-(2-pyridyl)-1<i>H</i>-1,2,3-triazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.498(3)
_cell_angle_beta                 85.663(2)
_cell_angle_gamma                83.854(2)
_cell_formula_units_Z            2
_cell_length_a                   5.658(2)
_cell_length_b                   9.688(4)
_cell_length_c                   10.191(4)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.28
_cell_measurement_theta_min      3.05
_cell_volume                     551.6(4)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,  2002)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8776
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         4.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.5592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1759
_reflns_number_total             1879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2204.cif
_cod_data_source_block           I
_cod_database_code               2221663
_cod_database_fobs_code          2221663