2-[(<i>E</i>)-2-(3,4-Dichlorobenzylidene)hydrazin-1-yl]quinoxaline
Noguiera, Thais C. M.; Pinheiro, Alexandra C.; de Souza, Marcus V. N.; Wardell, James L.; Tiekink, Edward R. T.; Acta Crystallographica Section E 70 (2014) o125–; doi:10.1107/S1600536814000415

data_2239012
_publ_section_title
;
 2-[(<i>E</i>)-2-(3,4-Dichlorobenzylidene)hydrazin-1-yl]quinoxaline
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o125
_journal_paper_doi               10.1107/S1600536814000415
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H10 Cl2 N4'
_chemical_formula_moiety         'C15 H10 Cl2 N4'
_chemical_formula_sum            'C15 H10 Cl2 N4'
_chemical_formula_weight         317.17
_chemical_name_systematic
;
2-[(<i>E</i>)-2-(3,4-Dichlorobenzylidene)hydrazin-1-yl]quinoxaline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.043(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0284(11)
_cell_length_b                   6.9756(4)
_cell_length_c                   12.4127(9)
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.2
_cell_volume                     1380.12(16)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2012)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2012)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2012)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7037
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear-SM Expert</i>; Rigaku, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+2.9896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                1670
_reflns_number_total             2385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5372sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239012
_cod_database_fobs_code          2239012