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_4510538
_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 H10 Cl N3 O, 2(H2 O)'
_chemical_formula_sum            'C13 H14 Cl N3 O3'
_chemical_formula_weight         295.72
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.0229(3)
_cell_length_b                   26.0229(3)
_cell_length_c                   11.2044(2)
_cell_measurement_temperature    90
_cell_volume                     6570.99(16)
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.216
_diffrn_measured_fraction_theta_max 1.216
_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  0.0440
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            206261
_diffrn_reflns_theta_full        53.20
_diffrn_reflns_theta_max         53.334
_diffrn_reflns_theta_min         2.564
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.96397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Agilent Technologies (2013). CRYSALIS PRO.
  Yarnton, Oxfordshire, England, UK
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       needle
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.562
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     237
_refine_ls_number_reflns         11704
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0287
_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
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                11704
_reflns_number_total             17456
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg401866x_si_006.cif
_cod_data_source_block           4x2H2O
_cod_depositor_comments
'Adding full bibliography for 4510538--4510545.cif.'
_cod_original_cell_volume        6571.0(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C13 H14 Cl N3 O3 '
_cod_database_code               4510538