(<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
Wang, Jinglin; He, Rong; Xin, Zhijuan; Shen, Huiling; Wang, Cairong; Acta Crystallographica Section E 70 (2014) o99–; doi:10.1107/S1600536813034119

data_2239170
_publ_contact_author
;
Wang Jinglin
Department of Chemistry, Changzhi University, Changzhi, Shanxi 046011,
People's Republic of China
;
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
;
_journal_coeditor_code           FF2124
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o99
_journal_paper_doi               10.1107/S1600536813034119
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H11 Cl N4 O3'
_chemical_formula_moiety         'C13 H11 Cl N4 O3'
_chemical_formula_sum            'C13 H11 Cl N4 O3'
_chemical_formula_weight         306.71
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
_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                 95.5230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7649(13)
_cell_length_b                   12.4993(11)
_cell_length_c                   8.1263(10)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.211
_cell_measurement_theta_min      3.0
_cell_volume                     1391.7(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2009) and SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6871
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                1435
_reflns_number_total             2452
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2124sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239170
_cod_database_fobs_code          2239170