<i>N</i>'-[(<i>E</i>)-4-Methylbenzylidene]pyridine-4-carbohydrazide monohydrate
Pereira Almeida, Wanda; Paes Koury, Isabela; de Simoni, Deborah; IUCrData 1 (2016) x160752–; doi:10.1107/S2414314616007525

data_1543276
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-4-Methylbenzylidene]pyridine-4-carbohydrazide
 monohydrate
;
_journal_coeditor_code           HB4039
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160752
_journal_paper_doi               10.1107/S2414314616007525
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H13 N3 O, H2 O'
_chemical_formula_moiety         'C14 H13 N3 O, H2 O'
_chemical_formula_sum            'C14 H15 N3 O2'
_chemical_formula_weight         257.29
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-4-Methylbenzylidene]pyridine-4-carbohydrazide monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3268(8)
_cell_length_b                   7.2868(10)
_cell_length_c                   28.272(4)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.88
_cell_volume                     1303.4(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2003) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         1.441
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.2529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                2426
_reflns_number_total             2546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4039sup1.cif
_cod_data_source_block           I
_cod_database_code               1543276
_cod_database_fobs_code          1543276
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              20272
_shelx_res_checksum              66000