Bis{2-[(2-aminophenyl)iminomethyl]-6-carboxyphenolato-κ^3^<i>O</i>,<i>N</i>,<i>N</i>'}zinc(II)
Zhao-Wen Yu; Qing-Xia Cui; Wu Zhang; Yun-Ling Hao; Acta Crystallographica Section E 63 (2007) m1563–m1565; doi:10.1107/S160053680702079X

data_2213861
_publ_section_title
Bis{2-[(2-aminophenyl)iminomethyl]-6-carboxyphenolato-\k^3^<i>O</i>,<i>N</i>,<i>N</i>'}zinc(II)
_journal_coeditor_code           KJ2054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1563
_journal_page_last               m1565
_journal_paper_doi               10.1107/S160053680702079X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C14 H17 N2 O3)2]'
_chemical_formula_moiety         'C28 H34 N4 O6 Zn'
_chemical_formula_sum            'C28 H34 N4 O6 Zn'
_chemical_formula_weight         587.96
_chemical_name_systematic
;
Bis{2-[(2-aminophenyl)iminomethyl]-6-carboxyphenolato-\k^3^O,N,N'}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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.858(2)
_cell_length_b                   12.610(3)
_cell_length_c                   25.008(6)
_cell_measurement_reflns_used    2602
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.44
_cell_volume                     2793.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker 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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17440
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.9049
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.498
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.018(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0465P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                3447
_reflns_number_total             6561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        2793.5(11)
_cod_database_code               2213861
_cod_database_fobs_code          2213861