Dichlorido{<i>N</i>'-[phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]isonicotinohydrazide-κ^2^<i>N</i>',<i>O</i>}zinc
Sy, Adama; Dieng, Moussa; Thiam, Ibrahima Elhadj; Gaye, Mohamed; Retailleau, Pascal; Acta Crystallographica Section E 69 (2013) m108–; doi:10.1107/S1600536813001281

data_2237350
_publ_section_title
;
 Dichlorido{<i>N</i>'-[phenyl(pyridin-2-yl-\k<i>N</i>)methylidene]isonicotinohydrazide-\k^2^<i>N</i>',<i>O</i>}zinc
;
_journal_coeditor_code           KQ2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m108
_journal_paper_doi               10.1107/S1600536813001281
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn Cl2 (C18 H14 N4 O)]'
_chemical_formula_moiety         'C18 H14 Cl2 N4 O1 Zn1'
_chemical_formula_sum            'C18 H14 Cl2 N4 O Zn'
_chemical_formula_weight         438.6
_chemical_name_systematic
;
Dichlorido{<i>N</i>'-[phenyl(pyridin-2-yl-
\k<i>N</i>)methylidene]isonicotinohydrazide-\k^2^<i>N</i>',<i>O</i>}zinc
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.130(5)
_cell_angle_beta                 104.708(4)
_cell_angle_gamma                109.798(4)
_cell_formula_units_Z            4
_cell_length_a                   11.517(3)
_cell_length_b                   13.248(2)
_cell_length_c                   13.4590(10)
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.407
_cell_volume                     1856.2(6)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and <i>CRYSTALBUILDER</i> (Welter, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15524
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4122
_reflns_number_total             6674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kq2001.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H14 Cl2 N4 O1 Zn1'
_cod_database_code               2237350
_cod_database_fobs_code          2237350