Pyridine-2,6-dicarbaldehyde bis(benzylidenehydrazone) monohydrate
Cui-Xia Cheng; Hao-Wen Liu; Fei-Hua Luo; Min-Na Cao; Zong-Qiu Hu; Acta Crystallographica Section E 63 (2007) o2899–o2899; doi:10.1107/S1600536807022635

data_2213696
_publ_section_title
;
 Pyridine-2,6-dicarbaldehyde bis(benzylidenehydrazone) monohydrate
;
_journal_coeditor_code           BT2363
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2899
_journal_page_last               o2899
_journal_paper_doi               10.1107/S1600536807022635
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H17 N5 O2 , H2 O'
_chemical_formula_moiety         'C21 H17 N5 O2 , H2 O'
_chemical_formula_sum            'C21 H19 N5 O3'
_chemical_formula_weight         389.41
_chemical_name_systematic
;
Pyridine-2,6-dicarbaldehyde bis(benzylidenehydrazone) monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3490(8)
_cell_length_b                   16.2487(12)
_cell_length_c                   11.8556(9)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.51
_cell_volume                     1993.6(3)
_computing_cell_refinement       'SMART-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11761
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0503P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                1653
_reflns_number_total             2278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2363.cif
_cod_data_source_block           I
_cod_database_code               2213696
_cod_database_fobs_code          2213696