<i>N</i>-(4-Chloro-2-nitrophenyl)-<i>N</i>-methyl-<i>N</i>'-(quinolin-4-ylmethylene)hydrazine
Karadayı, Nevzat; Aydemir, Ercan; Kazak, Canan; Kirpi, Erdoğan; Tuğcu, F. Tülay; Gümüs̨, M. Kemal; Kaban, S̨eniz; Acta Crystallographica Section E 61 (2005) o2671–o2673; doi:10.1107/S1600536805023020

data_2206388
_publ_section_title
<i>N</i>-(4-Chloro-2-nitrophenyl)-<i>N</i>-methyl-<i>N</i>'-(quinolin-4-ylmethylene)hydrazine
_journal_coeditor_code           CI6616
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2671
_journal_page_last               o2673
_journal_paper_doi               10.1107/S1600536805023020
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H13 Cl N4 O2'
_chemical_formula_moiety         'C17 H13 Cl N4 O2'
_chemical_formula_sum            'C17 H13 Cl N4 O2'
_chemical_formula_weight         340.76
_chemical_name_systematic
;
N-(4-Chloro-2-nitrophenyl)-N-methyl-N'-(quinolin-4-ylmethylene)hydrazine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.988(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5083(15)
_cell_length_b                   6.9995(5)
_cell_length_c                   17.885(2)
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      1.64
_cell_volume                     1554.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21401
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.169
_refine_ls_extinction_coef       0.00128(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0033P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                1276
_reflns_number_total             3049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6616.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206388
_cod_database_fobs_code          2206388