(2<i>E</i>)-<i>N,N</i>'-Bis(pyridin-4-ylmethyl)but-2-enediamide dihydrate
Gareth O. Lloyd; Acta Crystallographica Section E 61 (2005) o1218–o1220; doi:10.1107/S1600536805009980

data_2205752
_publ_section_title
;
 (2<i>E</i>)-<i>N,N</i>'-Bis(pyridin-4-ylmethyl)but-2-enediamide
 dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1218
_journal_page_last               o1220
_journal_paper_doi               10.1107/S1600536805009980
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H16 N4 O2, 2H2 O'
_chemical_formula_moiety         'C16 H16 N4 O2, 2H2 O'
_chemical_formula_sum            'C16 H20 N4 O4'
_chemical_formula_weight         332.36
_chemical_name_common
;
(2E)-N,N'-bis(pyridin-4-ylmethyl)but-2-enediamide dihydrate
;
_chemical_name_systematic
;
(2E)-N,N'-bis(pyridin-4-ylmethyl)but-2-enediamide dihydrate
;
_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                107.597(2)
_cell_angle_beta                 101.854(2)
_cell_angle_gamma                97.474(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7867(9)
_cell_length_b                   7.0884(9)
_cell_length_c                   9.5620(13)
_cell_measurement_reflns_used    4737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.08
_cell_volume                     419.92(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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    0.0221
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4737
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997; Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0643P)^2^+0.1309P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                1776
_reflns_number_total             1927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6390.cif
_cod_data_source_block           I
_cod_database_code               2205752
_cod_database_fobs_code          2205752