<i>N</i>,<i>N</i>'-[2,2'-(Phenylazanediyl)bis(ethane-2,1-diyl)]dipicolinamide
Li, Gao-Nan; Niu, Zhi-Gang; Huang, Mei-Qi; Zou, Ying; Hu, Liang-Jiang; Acta Crystallographica Section E 69 (2013) o677–; doi:10.1107/S1600536813008696

data_2238085
_publ_section_title
;
 <i>N</i>,<i>N</i>'-[2,2'-(Phenylazanediyl)bis(ethane-2,1-diyl)]dipicolinamide
;
_journal_coeditor_code           XU5691
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o677
_journal_paper_doi               10.1107/S1600536813008696
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H23 N5 O2'
_chemical_formula_moiety         'C22 H23 N5 O2'
_chemical_formula_sum            'C22 H23 N5 O2'
_chemical_formula_weight         389.45
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[2,2'-(Phenylazanediyl)bis(ethane-2,1-diyl)]dipicolinamide
;
_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
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5648(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.64349(7)
_cell_length_b                   24.8210(3)
_cell_length_c                   18.40861(18)
_cell_measurement_reflns_used    13020
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.0747
_cell_measurement_theta_min      2.9863
_cell_volume                     3949.19(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28468
_diffrn_reflns_theta_full        67.19
_diffrn_reflns_theta_max         67.19
_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    0.702
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0328P)^2^+1.7734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                6128
_reflns_number_total             7050
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5691.cif
_cod_data_source_block           I
_cod_original_cell_volume        3949.20(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238085
_cod_database_fobs_code          2238085