Crystal structure of (Z)-4-((E)-(4-chlorobenzyli-dene)hydrazono)-1-p-tolylpyrrolidine-3-carbonitrile, C19H17ClN4
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Hegazy, Amany S.; Kariuki, Benson M.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1109–1110; doi:10.1515/ncrs-2016-0079

data_8107115
_publ_section_title
;
 Crystal structure of
 (Z)-4-((E)-(4-chlorobenzyli-dene)hydrazono)-1-p-tolylpyrrolidine-3-carbonitrile,
 C19H17ClN4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1109
_journal_page_last               1110
_journal_paper_doi               10.1515/ncrs-2016-0079
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C19 H17 Cl N4'
_chemical_formula_sum            'C19 H17 Cl N4'
_chemical_formula_weight         336.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                86.727(6)
_cell_angle_beta                 79.214(6)
_cell_angle_gamma                69.876(7)
_cell_formula_units_Z            2
_cell_length_a                   6.9042(5)
_cell_length_b                   7.1990(5)
_cell_length_c                   18.2633(13)
_cell_measurement_reflns_used    2228
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0400
_cell_measurement_theta_min      3.7660
_cell_volume                     837.24(11)
_computing_cell_refinement       'CrysAlis PRO [12]'
_computing_data_collection       'CrysAlis PRO [12]'
_computing_data_reduction        'CrysAlis PRO [12]'
_computing_molecular_graphics    'ORTEP-3 for Windows [14]'
_computing_publication_material  'WinGX [14] and CHEMDRAW Ultra [15]'
_computing_structure_refinement  'SHELXS2013 [13]'
_computing_structure_solution    'SHELXS2013 [13]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.767
_diffrn_reflns_theta_min         3.407
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.2698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2319
_reflns_number_total             3988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0079_suppl.cif
_cod_data_source_block           bmk1570e
_cod_original_cell_volume        837.25(11)
_cod_database_code               8107115
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
_shelx_res_checksum              47985
_shelx_hkl_checksum              71453