Different weak interactions in the crystals of three isomeric (<i>E</i>)-<i>N</i>-methyl-<i>N</i>'-(nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazides
Cardoso, Laura N. F.; Noguiera, Thais C. M.; Kaiser, Carlos R.; Wardell, James L.; de Souza, Marcus V. N.; Lancaster, Shaun T.; Harrison, William T. A.; Acta Crystallographica Section E 72 (2016) 1677–1682; doi:10.1107/S2056989016016856

data_2020651
_publ_section_title
;
 Different weak interactions in the crystals of three isomeric
 (<i>E</i>)-<i>N</i>-methyl-<i>N</i>'-(nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazides
;
_journal_coeditor_code           HG5478
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1677
_journal_page_last               1682
_journal_paper_doi               10.1107/S2056989016016856
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C14 H13 N3 O3 S'
_chemical_formula_sum            'C14 H13 N3 O3 S'
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_chemical_name_systematic
(<i>E</i>)-<i>N</i>-Methyl-<i>N</i>'-(3-nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   5.6629(4)
_cell_length_b                   15.6864(11)
_cell_length_c                   15.2842(11)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1355.34(17)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2012)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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publCIF (Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         2.597
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
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_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0505P)^2^+0.4026P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0955
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2020650--2020652.cif.'
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