<i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)-3,3'-dimethoxybiphenyl-4,4'-diamine
Subashini, Ashokkumar; Ramamurthi, Kandasamy; Stoeckli-Evans, Helen; Acta Crystallographica Section E 67 (2011) o1296–o1297; doi:10.1107/S1600536811015467

data_2230316
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)-3,3'-dimethoxybiphenyl-4,4'-diamine
;
_journal_coeditor_code           FL2345
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1296
_journal_page_last               o1297
_journal_paper_doi               10.1107/S1600536811015467
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H22 Cl2 N2 O2'
_chemical_formula_moiety         'C28 H22 Cl2 N2 O2'
_chemical_formula_sum            'C28 H22 Cl2 N2 O2'
_chemical_formula_weight         489.38
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)-3,3'-dimethoxybiphenyl-4,4'-
diamine
;
_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                75.810(4)
_cell_angle_beta                 80.326(4)
_cell_angle_gamma                79.288(4)
_cell_formula_units_Z            4
_cell_length_a                   9.2358(5)
_cell_length_b                   11.8559(6)
_cell_length_c                   23.5218(12)
_cell_measurement_reflns_used    16478
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.79
_cell_volume                     2433.1(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publcif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29251
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5705
_reflns_number_total             9183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2345.cif
_cod_data_source_block           I
_cod_database_code               2230316
_cod_database_fobs_code          2230316