Isomeric 3- and 4-chloro-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline
Su, Bi-Yun; Wang, Jia-Xiang; Liu, Xiang; Li, Qian-Ding; Acta Crystallographica Section C 69 (2013) 522–525; doi:10.1107/S0108270113007889

data_2018975
_publ_section_title
;
 Isomeric 3- and
 4-chloro-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline
;
_journal_coeditor_code           MX3093
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              522
_journal_page_last               525
_journal_paper_doi               10.1107/S0108270113007889
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H11 Cl N2'
_chemical_formula_moiety         'C12 H11 Cl N2'
_chemical_formula_sum            'C12 H11 Cl N2'
_chemical_formula_weight         218.68
_chemical_melting_point          362.6
_chemical_name_common
;
3-Chloro-N-[1-(1H-pyrrol-2-yl)ethylidene]aniline
;
_chemical_name_systematic
;
3-Chloro-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.404(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.722(15)
_cell_length_b                   5.720(4)
_cell_length_c                   16.868(11)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      3.20
_cell_volume                     2264(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5682
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.8964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.0035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0550P)^2^+0.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                1611
_reflns_number_total             2235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018975
_cod_database_fobs_code          2018975