(<i>Z</i>)-3-Chloro-<i>N</i>-[(<i>Z</i>)-3-(3-chloro-2-methylphenylimino)butan-2-ylidene]-2-methylaniline
Yuan, Jianchao; Xu, Weibing; Mei, Tongjian; Liu, Yufeng; Wang, Xuehu; Acta Crystallographica Section E 68 (2012) o62–; doi:10.1107/S1600536811052044

data_2233085
_publ_section_title
;
 (<i>Z</i>)-3-Chloro-<i>N</i>-[(<i>Z</i>)-3-(3-chloro-2-methylphenylimino)butan-2-ylidene]-2-methylaniline
;
_journal_coeditor_code           BQ2319
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o62
_journal_paper_doi               10.1107/S1600536811052044
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H18 Cl2 N2'
_chemical_formula_moiety         'C18 H18 Cl2 N2'
_chemical_formula_sum            'C18 H18 Cl2 N2'
_chemical_formula_weight         333.24
_chemical_name_systematic
;
(<i>Z</i>)-3-Chloro-<i>N</i>-[(<i>Z</i>)-3-(3-chloro-2-methylphenylimino)butan-
2-ylidene]-2-methylaniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.533(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.032(6)
_cell_length_b                   7.372(5)
_cell_length_c                   14.475(10)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.82
_cell_volume                     855.5(10)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5279
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0428P)^2^+0.4563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                1199
_reflns_number_total             1588
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2319.cif
_cod_data_source_block           I
_cod_original_cell_volume        855.5(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233085
_cod_database_fobs_code          2233085