4-Methyl-<i>N</i>-(4-nitrobenzylidene)piperazin-1-amine
Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H.S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1687–o1688; doi:10.1107/S1600536813028493

data_2238829
_publ_section_title
;
 4-Methyl-<i>N</i>-(4-nitrobenzylidene)piperazin-1-amine
;
_journal_coeditor_code           ZL2568
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1687
_journal_page_last               o1688
_journal_paper_doi               10.1107/S1600536813028493
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H16 N4 O2'
_chemical_formula_moiety         'C12 H16 N4 O2'
_chemical_formula_sum            'C12 H16 N4 O2'
_chemical_formula_weight         248.29
_chemical_name_systematic
;
4-Methyl-<i>N</i>-(4-nitrobenzylidene)piperazin-1-amine
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 126.527(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9353(14)
_cell_length_b                   5.9247(3)
_cell_length_c                   18.7763(7)
_cell_measurement_reflns_used    2934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3048
_cell_measurement_theta_min      3.2131
_cell_volume                     2497.2(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7200
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.315
_diffrn_reflns_theta_min         3.938
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.00056(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0636P)^2^+0.9105P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2022
_reflns_number_total             2439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2568.cif
_cod_data_source_block           I
_cod_database_code               2238829