Crystal structure of (1E)- N′-[(1E)-1-(4-chlorophenyl)ethylidene]-2-[1-(4-chlorophenyl)ethylidene]hydrazine-1-carbohydrazonamide, C 17 H 17 Cl 2 N 5
Atioğlu, Zeliha; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1313–1316; doi:10.1515/ncrs-2021-0322

data_8104594
_publ_section_title
;
 Crystal structure of (1E)-
 N&#x2032;-[(1E)-1-(4-chlorophenyl)ethylidene]-2-[1-(4-chlorophenyl)ethylidene]hydrazine-1-carbohydrazonamide,
 C 17 H 17 Cl 2 N 5
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1313
_journal_page_last               1316
_journal_paper_doi               10.1515/ncrs-2021-0322
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C17 H17 Cl2 N5'
_chemical_formula_sum            'C17 H17 Cl2 N5'
_chemical_formula_weight         362.25
_chemical_name_systematic
;
(2E)-N'-[(1E)-1-(4-chlorophenyl)ethylidene]-2-[1-(4-chlorophenyl)ethylidene]
hydrazine-1-carbohydrazonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.141(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.603(2)
_cell_length_b                   24.059(4)
_cell_length_c                   10.1380(16)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.18
_cell_volume                     3556.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2012) [1]'
_computing_data_collection       'APEX2 (Bruker, 2012) [1]'
_computing_data_reduction        'SAINT (Bruker, 2012) [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012) [4]'
_computing_publication_material  'PLATON (Spek, 2009) [5]'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         1.397
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0501P)^2^+1.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4576
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0322_suppl.cif
_cod_data_source_block           NEW-ZA-1
_cod_original_cell_volume        3556.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104594
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.956