Solid State Structure and Environmental Polarization Effect of a Novel Asymmetric Azine
Valverde, Clodoaldo; Fonseca Vaz, Wesley; Custódio, Jean; Duarte, Vitor; Carvalho Jr, Paulo de Sousa; Figueredo, Andreza; Aquino, Gilberto Lúcio Benedito; Baseia, Basilio; Napolitano, Hamilton; New J. Chem. 41 (2017) 11361–11371; doi:10.1039/C7NJ00618G

data_7056533
_publ_section_title
;
 Solid State Structure and Environmental Polarization Effect of a Novel
 Asymmetric Azine
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11361
_journal_page_last               11371
_journal_paper_doi               10.1039/C7NJ00618G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C17 H17 N3 O3'
_chemical_formula_weight         311.33
_chemical_name_common            azine
_chemical_name_systematic
(1E,2E)-1-(4-ethoxybenzylidene)-2-(1-(4-nitrophenyl)ethylidene)hydrazine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.19
_cell_angle_beta                 101.69
_cell_angle_gamma                110.10
_cell_formula_units_Z            2
_cell_length_a                   9.347
_cell_length_b                   9.949
_cell_length_c                   10.194
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_volume                     806.765
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13588
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         3.447
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1268P)^2^+0.0705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2191
_reflns_number_total             2872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00618g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        806.8
_cod_database_code               7056533
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              61699