2,3-Dimethoxybenzaldehyde isonicotinoylhydrazone chloroform monosolvate, and the mono- and dihydrates of 3,4,5-trimethoxybenzaldehyde isonicotinoylhydrazone: hydrogen-bonded supramolecular structures in one, two and three dimensions
Peralta, Monica A.; Souza, Marcus N. V. de; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o68–o72; doi:10.1107/S0108270106052486

data_2015746
_publ_section_title
;
 2,3-Dimethoxybenzaldehyde isonicotinoylhydrazone chloroform
 monosolvate, and the mono- and dihydrates of
 3,4,5-trimethoxybenzaldehyde isonicotinoylhydrazone: hydrogen-bonded
 supramolecular structures in one, two and three dimensions
;
_journal_coeditor_code           GG3058
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o68
_journal_page_last               o72
_journal_paper_doi               10.1107/S0108270106052486
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H17 N3 O4 , 2H2 O'
_chemical_formula_moiety         'C16 H17 N3 O4 , 2H2 O'
_chemical_formula_sum            'C16 H21 N3 O6'
_chemical_formula_weight         351.36
_chemical_name_systematic
;
3,4,5-trimethoxybenzaldehyde isonicotinoylhydrazone dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.354(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9930(5)
_cell_length_b                   16.2713(10)
_cell_length_c                   11.6311(6)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.59
_cell_volume                     1701.92(17)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21442
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2409
_reflns_number_total             3890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3058.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015746
_cod_database_fobs_code          2015746