2,4-Dimethylbenzaldehyde isonicotinoylhydrazone trihydrate: a three-dimensional hydrogen-bonded framework structure
Low, John N.; Wardell, Solange M. S. V.; Souza, Marcus V. N. de; Wardell, James L.; Glidewell, Christopher; Acta Crystallographica Section C 62 (2006) o444–o446; doi:10.1107/S0108270106020634

data_2015462
_publ_section_title
;
 2,4-Dimethylbenzaldehyde isonicotinoylhydrazone trihydrate: a
 three-dimensional hydrogen-bonded framework structure
;
_journal_coeditor_code           SK3031
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o444
_journal_page_last               o446
_journal_paper_doi               10.1107/S0108270106020634
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H15 N3 O , 3H2 O'
_chemical_formula_moiety         'C15 H15 N3 O , 3H2 O'
_chemical_formula_sum            'C15 H21 N3 O4'
_chemical_formula_weight         307.35
_chemical_name_systematic
;
2,4-Dimethylbenzaldehyde isonicotinoylhydrazone trihydrate
;
_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
_cell_angle_alpha                73.870(5)
_cell_angle_beta                 82.182(4)
_cell_angle_gamma                65.147(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6765(7)
_cell_length_b                   9.0833(6)
_cell_length_c                   11.2901(9)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.98
_cell_volume                     775.41(11)
_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 macro 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 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  '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  0.093
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14799
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_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.073P)^2^+0.1388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1731
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_reflns_number_total             3563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3031.cif
_cod_data_source_block           I
_cod_original_cell_volume        775.41(10)
_cod_database_code               2015462
_cod_database_fobs_code          2015462