1-(2-Chlorobenzylidene)-2-(2,4-dinitrophenyl)hydrazine
Shi, Zhi-Qiang; Ji, Ning-Ning; Li, Xiao-Yan; Acta Crystallographica Section E 64 (2008) o2135–; doi:10.1107/S1600536808033357

data_2219845
_publ_section_title
;
 1-(2-Chlorobenzylidene)-2-(2,4-dinitrophenyl)hydrazine
;
_journal_coeditor_code           FJ2153
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2135
_journal_paper_doi               10.1107/S1600536808033357
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H9 Cl N4 O4'
_chemical_formula_moiety         'C13 H9 Cl N4 O4'
_chemical_formula_sum            'C13 H9 Cl N4 O4'
_chemical_formula_weight         320.69
_chemical_name_systematic
;
1-(2-Chlorobenzylidene)-2-(2,4-dinitrophenyl)hydrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.691(2)
_cell_angle_beta                 93.030(2)
_cell_angle_gamma                99.728(3)
_cell_formula_units_Z            4
_cell_length_a                   7.2286(7)
_cell_length_b                   7.6596(8)
_cell_length_c                   25.145(2)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.9275
_cell_measurement_theta_min      2.7325
_cell_volume                     1362.0(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7216
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.2987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3273
_reflns_number_total             4776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2153.cif
_cod_data_source_block           I
_cod_database_code               2219845
_cod_database_fobs_code          2219845