(2-{[2-(1<i>H</i>-Benzimidazol-2-yl-κ<i>N</i>^3^)phenyl]iminomethyl-κ<i>N</i>}-5-methylphenolato-κ<i>O</i>)chloridozinc(II)
Eltayeb, Naser Eltaher; Teoh, Siang Guan; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m1182–m1183; doi:10.1107/S1600536811030170

data_2231614
_publ_section_title
;
 (2-{[2-(1<i>H</i>-Benzimidazol-2-yl-\k<i>N</i>^3^)phenyl]iminomethyl-\k<i>N</i>}-5-methylphenolato-\k<i>O</i>)chloridozinc(II)
;
_journal_coeditor_code           LH6598
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1182
_journal_page_last               m1183
_journal_paper_doi               10.1107/S1600536811030170
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C21 H16 N3 O) Cl]'
_chemical_formula_moiety         'C21 H16 Cl N3 O Zn'
_chemical_formula_sum            'C21 H16 Cl N3 O Zn'
_chemical_formula_weight         427.21
_chemical_name_systematic
(2-{[2-(1<i>H</i>-Benzimidazol-2-yl-\k<i>N</i>^3^)phenyl]iminomethyl-\k<i>N</i>}-5-methylphenolato-\k<i>O</i>)chloridozinc(II)
_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                 99.6750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.63380(10)
_cell_length_b                   19.4952(2)
_cell_length_c                   10.96870(10)
_cell_measurement_reflns_used    5678
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      2.09
_cell_volume                     1819.97(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22729
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.6885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3773
_reflns_number_total             5678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6598.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231614
_cod_database_fobs_code          2231614