<i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)propane-1,2-diamine
Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao; Acta Crystallographica Section E 63 (2007) o141–o143; doi:10.1107/S160053680605183X

data_2211700
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)propane-1,2-diamine
;
_journal_coeditor_code           AT2174
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o141
_journal_page_last               o143
_journal_paper_doi               10.1107/S160053680605183X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H16 Cl2 N2'
_chemical_formula_moiety         'C17 H16 Cl2 N2'
_chemical_formula_sum            'C17 H16 Cl2 N2'
_chemical_formula_weight         319.22
_chemical_melting_point          350
_chemical_name_systematic
;
N,N'-Bis(4-chlorobenzylidene)propane-1,2-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           SHELXL97
_cell_angle_alpha                81.031(3)
_cell_angle_beta                 72.354(2)
_cell_angle_gamma                82.339(3)
_cell_formula_units_Z            2
_cell_length_a                   7.731(3)
_cell_length_b                   9.301(3)
_cell_length_c                   11.970(3)
_cell_measurement_reflns_used    1262
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.268
_cell_measurement_theta_min      2.233
_cell_volume                     806.8(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens SMART 1000 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4174
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0349P)^2^+0.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1704
_reflns_number_total             2794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2174.cif
_cod_data_source_block           I
_cod_database_code               2211700
_cod_database_fobs_code          2211700