<i>N,N</i>'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide hemihydrate
Qi, Jian Ying; Chen, Jian; Yang, Qi Yun; Zhou, Zhong Yuan; Chan, Albert S. C.; Acta Crystallographica Section E 58 (2002) o1232–o1233; doi:10.1107/S160053680201824X

data_2201691
_publ_section_title
;
 <i>N,N</i>'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide
 hemihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1232
_journal_page_last               o1233
_journal_paper_doi               10.1107/S160053680201824X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H17 N5 O2, 0.5H2 O'
_chemical_formula_moiety         'C19 H17 N5 O2, 0.5H2 O'
_chemical_formula_sum            'C19 H18 N5 O2.5'
_chemical_formula_weight         356.38
_chemical_name_systematic
;
N,N'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.00
_cell_angle_beta                 126.310(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.784(3)
_cell_length_b                   17.611(3)
_cell_length_c                   14.217(2)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3588.1(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SHELXTL-NT (Bruker, 1995)'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12125
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0549
_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^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                1561
_reflns_number_total             4127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6046.cif
_cod_data_source_block           I
_cod_original_cell_volume        3588.2(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201691
_cod_database_fobs_code          2201691