1-(2-Cyanoethyl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
Yu, Hong; Lei, Ke-Wei; Acta Crystallographica Section E 68 (2012) o2765–; doi:10.1107/S1600536812036252

data_2236791
_publ_section_title
;
 1-(2-Cyanoethyl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
;
_journal_coeditor_code           ZS2228
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2765
_journal_paper_doi               10.1107/S1600536812036252
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H5 N5'
_chemical_formula_moiety         'C8 H5 N5'
_chemical_formula_sum            'C8 H5 N5'
_chemical_formula_weight         171.17
_chemical_name_common            1-(2-cyanoethyl)-4,5-dicyanoimidazole
_chemical_name_systematic
;
1-(2-Cyanoethyl)-1<i>H</i>-imidazole-4,5-dicarbonitrile
;
_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                77.865(9)
_cell_angle_beta                 84.297(8)
_cell_angle_gamma                74.499(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4831(6)
_cell_length_b                   6.7538(6)
_cell_length_c                   10.4040(11)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.950
_cell_measurement_theta_min      3.1828
_cell_volume                     428.71(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalRED (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3805
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0428P)^2^+0.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                1439
_reflns_number_total             2265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2228.cif
_cod_data_source_block           I
_cod_database_code               2236791
_cod_database_fobs_code          2236791