Structural aspects of two α-dihydrazones displaying a complete survey of intermolecular interactions
Bustos, Carlos; Alvarez-Thon, Luis; Baggio, Ricardo; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615021944

data_2020304
_publ_section_title
;
 Structural aspects of two \a-dihydrazones displaying a complete survey of
 intermolecular interactions
;
_journal_coeditor_code           FP3020
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615021944
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H18 N6 O6, 0.5C4 H8 O'
_chemical_formula_moiety         'C18 H18 N6 O6, 0.5(C4 H8 O)'
_chemical_formula_sum            'C20 H22 N6 O6.5'
_chemical_formula_weight         450.43
_chemical_name_systematic
;(2<i>Z</i>,3<i>Z</i>)-Ethyl
3-[2-(2-nitrophenyl)hydrazinylidene]-2-[2-(4-nitrophenyl)hydrazinylidene]butanoate tetrahydrofuran hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 106.241(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.312(6)
_cell_length_b                   7.5929(16)
_cell_length_c                   20.625(4)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.20
_cell_volume                     4106.5(15)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement
;
SHELXL2014 Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16722
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS in SAINT-NT; Bruker, 2002)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2876
_reflns_number_total             4588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3020sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        4106.4(15)
_cod_original_formula_sum        'C20 H22 N6 O6.50'
_cod_database_code               2020304
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_shelxl_version_number           2014/6
_cod_database_fobs_code 2020304