<i>N</i>,<i>N</i>'-(1,4-Phenylene)bis(4-chlorobutanamide)
Cuzan, Olesea; Shova, Sergiu; Turta, Constantin; Mangalagiu, Ionel I.; Acta Crystallographica Section E 68 (2012) o463–; doi:10.1107/S1600536812001341

data_2233580
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(1,4-Phenylene)bis(4-chlorobutanamide)
;
_journal_coeditor_code           NK2130
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o463
_journal_paper_doi               10.1107/S1600536812001341
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H18 Cl2 N2 O2'
_chemical_formula_moiety         'C14 H18 Cl2 N2 O2'
_chemical_formula_sum            'C14 H18 Cl2 N2 O2'
_chemical_formula_weight         317.20
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-(1,4-Phenylene)bis(4-chlorobutanamide)
;
_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                97.735(5)
_cell_angle_beta                 93.214(5)
_cell_angle_gamma                90.512(5)
_cell_formula_units_Z            1
_cell_length_a                   5.105(5)
_cell_length_b                   6.876(5)
_cell_length_c                   10.549(5)
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.3611
_cell_measurement_theta_min      2.9863
_cell_volume                     366.3(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2575
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             166
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0387P)^2^+0.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                1189
_reflns_number_total             1446
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2130.cif
_cod_data_source_block           I
_cod_database_code               2233580
_cod_database_fobs_code          2233580