{2,2'-[1,2-Phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(pyridine-κ<i>N</i>)zinc(II)
Naser Eltaher Eltayeb; Siang Guan Teoh; Shea-Lin Ng; Hoong-Kun Fun; Kamarulazizi Ibrahim; Acta Crystallographica Section E 63 (2007) m1284–m1285; doi:10.1107/S1600536807017618

data_2213486
_publ_section_title
{2,2'-[1,2-Phenylenebis(nitrilomethylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(pyridine-\k<i>N</i>)zinc(II)
_journal_coeditor_code           NG2249
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1284
_journal_page_last               m1285
_journal_paper_doi               10.1107/S1600536807017618
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C20 H14 N2 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C25 H19 N3 O2 Zn'
_chemical_formula_sum            'C25 H19 N3 O2 Zn'
_chemical_formula_weight         458.80
_chemical_name_systematic
;
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-
\k^4^O,N,N',O'](pyridine-\kN)zinc(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8611(3)
_cell_length_b                   11.9929(3)
_cell_length_c                   9.4946(2)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.00
_cell_measurement_theta_min      2.05
_cell_volume                     2024.30(7)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31548
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.7779
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.923
_refine_ls_abs_structure_details 'Flack (1983), with 5258 Friedel pairs'
_refine_ls_abs_structure_Flack   0.014(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         11416
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+1.0902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                9121
_reflns_number_total             11416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2213486
_cod_database_fobs_code          2213486