Substituent and Solvent Effects on Intermolecular Interactions in Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies
Mazur, Liliana; Jarzembska, Katarzyna N.; Kamiński, Radosław; Woźniak, Krzysztof; Pindelska, Edyta; Zielińska-Pisklak, Monika; Crystal Growth & Design 14 (2014) 2263–; doi:10.1021/cg401866x

data_4510543
_publ_section_title
;
 Substituent and Solvent Effects on Intermolecular Interactions in
 Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State
 NMR, and Computational Studies
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2263
_journal_paper_doi               10.1021/cg401866x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C13 H12 N4 O'
_chemical_formula_sum            'C13 H12 N4 O'
_chemical_formula_weight         240.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.497(4)
_cell_length_b                   5.8221(9)
_cell_length_c                   16.191(2)
_cell_measurement_temperature    100
_cell_volume                     1162.2(4)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4849
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.973
_diffrn_reflns_theta_min         2.550
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.63416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Agilent Technologies (2013). CRYSALIS PRO.
  Yarnton, Oxfordshire, England, UK
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.814
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1599
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                1599
_reflns_number_total             2749
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg401866x_si_008.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4510538--4510545.cif.'
_cod_original_cell_volume        1162.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4510543