<i>N</i>-[1-(1<i>H</i>-Pyrrol-2-yl)ethylidene]aniline
Su, Bi-Yun; Li, Lei; Wang, Jia-Xiang; Li, Xuan-Yan; Acta Crystallographica Section E 68 (2012) o2888–; doi:10.1107/S1600536812037695

data_2236583
_publ_section_title
;
 <i>N</i>-[1-(1<i>H</i>-Pyrrol-2-yl)ethylidene]aniline
;
_journal_coeditor_code           RK2378
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2888
_journal_paper_doi               10.1107/S1600536812037695
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H12 N2'
_chemical_formula_moiety         'C12 H12 N2'
_chemical_formula_sum            'C12 H12 N2'
_chemical_formula_weight         184.24
_chemical_melting_point_gt       405.25
_chemical_melting_point_lt       406.85
_chemical_name_systematic
;
<i>N</i>-[1-(1<i>H</i>-Pyrrol-2-yl)ethylidene]aniline
;
_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           SHELXL97
_cell_angle_alpha                95.984(3)
_cell_angle_beta                 93.202(3)
_cell_angle_gamma                109.274(3)
_cell_formula_units_Z            4
_cell_length_a                   8.2236(14)
_cell_length_b                   11.3306(19)
_cell_length_c                   11.913(2)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.41
_cell_volume                     1037.3(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker,2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker,2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker,2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5277
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.41
_diffrn_standards_interval_count 0.0227
_diffrn_standards_interval_time  0.0430
_diffrn_standards_number         5286
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.134
_refine_ls_extinction_coef       0.043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                2567
_reflns_number_total             3655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2378.cif
_cod_data_source_block           I
_cod_database_code               2236583
_cod_database_fobs_code          2236583