Crystal structure of 2-(2'-pyridyl)imidazole, C8H7N3
Bernard Tinant; Caroline Decamp; François Robert; Yann Garcia; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 729–; doi:

data_8102843
_publ_section_title
;
 Crystal structure of 2-(2'-pyridyl)imidazole, C8H7N3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              729
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C8 H7 N3'
_chemical_formula_weight         145.17
_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                73.38(2)
_cell_angle_beta                 71.56(2)
_cell_angle_gamma                75.12(2)
_cell_formula_units_Z            16
_cell_length_a                   13.452(5)
_cell_length_b                   14.016(5)
_cell_length_c                   17.086(6)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.
_cell_measurement_theta_min      3.
_cell_volume                     2878.9(18)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_molecular_graphics    'PLATON (19)'
_computing_structure_refinement  'SHELXL-97 (18)'
_computing_structure_solution    'SHELXS-97 (17)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '289 images, \D\F 3\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78595
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0074(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0661P)^2^+2.2569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                6293
_reflns_number_total             7772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3175.cff
_cod_data_source_block           cd203
_cod_database_code               8102843