{2,2'-[Pyridine-3,4-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
Sheng, Ning; Acta Crystallographica Section E 65 (2009) m1296–; doi:10.1107/S1600536809038616

data_2223829
_publ_section_title
;
 {2,2'-[Pyridine-3,4-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_journal_coeditor_code           HG2565
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1296
_journal_paper_doi               10.1107/S1600536809038616
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C19 H13 N3 O2)]'
_chemical_formula_moiety         'C19 H13 N3 O2 Zn'
_chemical_formula_sum            'C19 H13 N3 O2 Zn'
_chemical_formula_weight         380.69
_chemical_name_systematic
;
{2,2'-[Pyridine-3,4-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3563(8)
_cell_length_b                   16.603(2)
_cell_length_c                   17.311(3)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.409
_cell_measurement_theta_min      2.452
_cell_volume                     1539.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7573
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.7599
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'Flack (1983), 1105 Friedel pairs'
_refine_ls_abs_structure_Flack   0.090(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0395
_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^)+(0.084P)^2^+0.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2519
_reflns_number_total             2720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2565.cif
_cod_data_source_block           I
_cod_database_code               2223829
_cod_database_fobs_code          2223829