4-(Pyrrol-1-yl)-1,2,4-triazole
Hellyer, Ryan M.; Joule, John A.; Larsen, David S.; Brooker, Sally; Acta Crystallographica Section C 63 (2007) o358–o360; doi:10.1107/S0108270107020112

data_2015982
_publ_section_title
;
 4-(Pyrrol-1-yl)-1,2,4-triazole
;
_journal_coeditor_code           GA3049
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o358
_journal_page_last               o360
_journal_paper_doi               10.1107/S0108270107020112
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H6 N4'
_chemical_formula_moiety         'C6 H6 N4'
_chemical_formula_sum            'C6 H6 N4'
_chemical_formula_weight         134.15
_chemical_melting_point          408
_chemical_name_systematic
;
N^4^-(Pyrrol-1-yl)-1,2,4-triazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.9326(11)
_cell_length_b                   12.1235(6)
_cell_length_c                   7.0111(3)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.4345
_cell_measurement_theta_min      2.926
_cell_volume                     1935.91(16)
_computing_cell_refinement       'SMART and SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material
'enCIFer (Version 1.2; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX II area-detector'
_diffrn_measurement_method       '\f amd \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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20165
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.83421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALE; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.7122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1834
_reflns_number_total             1997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3049.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015982