#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/12/2211264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211264
loop_
_publ_author_name
'Yu, Zong-Xue'
'Qi, Jun-Sheng'
'Liang, Ke-Zhong'
'Sun, Yu-Xi'
_publ_section_title
;
 Bis[2-hydroxy-N'-(2-methoxybenzylidene)benzohydrazidato]zinc(II)
;
_journal_coeditor_code           AT2156
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3284
_journal_page_last               m3286
_journal_paper_doi               10.1107/S1600536806046745
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C15 H13 N2 O3)2]'
_chemical_formula_moiety         'C30 H26 N4 O6 Zn'
_chemical_formula_sum            'C30 H26 N4 O6 Zn'
_chemical_formula_weight         603.92
_chemical_name_systematic
;
Bis[2-hydroxy-N'-(2-methoxybenzylidene)benzohydrazide]zinc(II)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   10.3578(6)
_cell_length_b                   10.3578(6)
_cell_length_c                   25.651(3)
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.527
_cell_volume                     2751.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22149
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.7982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.200
_refine_ls_abs_structure_details 'Flack (1983), 1128 Freidel pairs'
_refine_ls_abs_structure_Flack   0.083(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0374
_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/[σ²(Fo²)+(0.0641P)²+0.709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2737
_reflns_number_total             2853
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2156.cif
_cod_data_source_block           I
_cod_original_cell_volume        2752.0(4)
_cod_database_code               2211264
_cod_database_fobs_code          2211264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn 0.71821(3) 0.71821(3) 0.0000 0.03632(14) Uani d S 1
N N2 0.5997(2) 0.8422(2) 0.03465(8) 0.0301(4) Uani d . 1
N N1 0.5747(2) 0.95204(19) 0.00484(9) 0.0344(5) Uani d . 1
O O3 0.63387(19) 0.58006(18) 0.05499(8) 0.0388(4) Uani d . 1
C C10 0.6188(3) 0.6136(3) 0.10710(10) 0.0360(5) Uani d . 1
C C8 0.5533(3) 0.8417(3) 0.08096(11) 0.0378(6) Uani d . 1
H H8 0.5018 0.9108 0.0911 0.045 Uiso calc R 1
C C11 0.6408(3) 0.5264(3) 0.14697(12) 0.0460(7) Uani d . 1
H H11 0.6677 0.4429 0.1392 0.055 Uiso calc R 1
C C9 0.5765(3) 0.7395(3) 0.11857(10) 0.0359(6) Uani d . 1
C C14 0.5567(3) 0.7718(3) 0.17110(11) 0.0489(7) Uani d . 1
H H14 0.5263 0.8537 0.1795 0.059 Uiso calc R 1
C C13 0.5812(4) 0.6845(4) 0.21070(12) 0.0579(9) Uani d . 1
H H13 0.5693 0.7082 0.2453 0.070 Uiso calc R 1
C C12 0.6230(3) 0.5632(4) 0.19840(13) 0.0558(9) Uani d . 1
H H12 0.6397 0.5044 0.2250 0.067 Uiso calc R 1
C C15 0.6396(4) 0.4452(3) 0.04189(14) 0.0536(8) Uani d . 1
H H15A 0.7167 0.4081 0.0563 0.080 Uiso calc R 1
H H15B 0.6406 0.4356 0.0047 0.080 Uiso calc R 1
H H15C 0.5655 0.4018 0.0560 0.080 Uiso calc R 1
O O1 0.4886(3) 1.1807(2) -0.01308(10) 0.0723(9) Uani d . 1
H H1 0.5055 1.1173 0.0048 0.108 Uiso calc R 1
C C6 0.6293(3) 1.0664(3) -0.07273(10) 0.0346(5) Uani d . 1
C C5 0.6883(3) 1.0673(3) -0.12120(12) 0.0481(7) Uani d . 1
H H5 0.7397 0.9976 -0.1308 0.058 Uiso calc R 1
C C7 0.6483(2) 0.9535(2) -0.03783(10) 0.0319(5) Uani d . 1
C C1 0.5510(3) 1.1715(3) -0.05933(12) 0.0463(7) Uani d . 1
O O2 0.73195(18) 0.86818(17) -0.04934(7) 0.0355(4) Uani d . 1
C C3 0.5959(4) 1.2708(3) -0.14174(12) 0.0562(8) Uani d . 1
H H3 0.5848 1.3392 -0.1648 0.067 Uiso calc R 1
C C2 0.5355(4) 1.2730(3) -0.09422(14) 0.0610(9) Uani d . 1
H H2 0.4837 1.3429 -0.0852 0.073 Uiso calc R 1
C C4 0.6729(4) 1.1684(4) -0.15552(12) 0.0572(9) Uani d . 1
H H4 0.7142 1.1674 -0.1877 0.069 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zn N2 7 . 177.68(13) y
N2 Zn O2 7 7 79.96(8) ?
N2 Zn O2 . 7 98.63(8) y
N2 Zn O2 7 . 98.63(8) ?
N2 Zn O2 . . 79.96(8) y
O2 Zn O2 7 . 106.70(11) y
N2 Zn O3 7 7 83.56(8) ?
N2 Zn O3 . 7 98.18(8) y
O2 Zn O3 7 7 159.88(7) ?
O2 Zn O3 . 7 87.07(8) y
N2 Zn O3 7 . 98.18(8) ?
N2 Zn O3 . . 83.56(8) y
O2 Zn O3 7 . 87.07(8) ?
O2 Zn O3 . . 159.88(7) y
O3 Zn O3 7 . 83.90(11) y
C8 N2 N1 . . 116.3(2) ?
C8 N2 Zn . . 130.06(18) ?
N1 N2 Zn . . 113.35(15) ?
C7 N1 N2 . . 110.7(2) ?
C10 O3 C15 . . 118.2(2) ?
C10 O3 Zn . . 120.06(16) ?
C15 O3 Zn . . 117.87(18) ?
C11 C10 O3 . . 121.9(3) ?
C11 C10 C9 . . 120.2(3) ?
O3 C10 C9 . . 117.9(2) ?
N2 C8 C9 . . 123.8(2) ?
N2 C8 H8 . . 118.1 ?
C9 C8 H8 . . 118.1 ?
C10 C11 C12 . . 120.1(3) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C14 C9 C10 . . 117.8(3) ?
C14 C9 C8 . . 116.1(3) ?
C10 C9 C8 . . 126.0(2) ?
C13 C14 C9 . . 121.5(3) ?
C13 C14 H14 . . 119.2 ?
C9 C14 H14 . . 119.2 ?
C12 C13 C14 . . 119.3(3) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C12 C11 . . 121.0(3) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
O3 C15 H15A . . 109.5 ?
O3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C1 O1 H1 . . 109.5 ?
C5 C6 C1 . . 118.1(3) ?
C5 C6 C7 . . 119.2(3) ?
C1 C6 C7 . . 122.7(2) ?
C4 C5 C6 . . 121.8(3) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
O2 C7 N1 . . 124.8(2) ?
O2 C7 C6 . . 119.8(2) ?
N1 C7 C6 . . 115.3(2) ?
O1 C1 C2 . . 117.1(3) ?
O1 C1 C6 . . 123.1(3) ?
C2 C1 C6 . . 119.8(3) ?
C7 O2 Zn . . 110.05(16) ?
C2 C3 C4 . . 120.5(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C3 C2 C1 . . 120.5(3) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn N2 7 1.987(2) ?
Zn N2 . 1.987(2) y
Zn O2 7 2.0088(17) ?
Zn O2 . 2.009(2) y
Zn O3 7 2.191(2) ?
Zn O3 . 2.191(2) y
N2 C8 . 1.281(3) ?
N2 N1 . 1.395(3) ?
N1 C7 . 1.334(3) ?
O3 C10 . 1.390(3) ?
O3 C15 . 1.438(4) ?
C10 C11 . 1.384(4) ?
C10 C9 . 1.407(4) ?
C8 C9 . 1.452(4) ?
C8 H8 . 0.9300 ?
C11 C12 . 1.386(5) ?
C11 H11 . 0.9300 ?
C9 C14 . 1.403(4) ?
C14 C13 . 1.383(5) ?
C14 H14 . 0.9300 ?
C13 C12 . 1.366(6) ?
C13 H13 . 0.9300 ?
C12 H12 . 0.9300 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
O1 C1 . 1.354(4) ?
O1 H1 . 0.8200 ?
C6 C5 . 1.385(4) ?
C6 C1 . 1.400(4) ?
C6 C7 . 1.485(3) ?
C5 C4 . 1.378(5) ?
C5 H5 . 0.9300 ?
C7 O2 . 1.272(3) ?
C1 C2 . 1.390(4) ?
C3 C2 . 1.370(5) ?
C3 C4 . 1.373(5) ?
C3 H3 . 0.9300 ?
C2 H2 . 0.9300 ?
C4 H4 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N1 0.82 1.86 2.572(3) 145.1
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N2 Zn N2 C8 7 -111.6(3)
O2 Zn N2 C8 7 -58.9(3)
O2 Zn N2 C8 . -164.5(3)
O3 Zn N2 C8 7 110.0(3)
O3 Zn N2 C8 . 27.1(3)
N2 Zn N2 N1 7 61.52(16)
O2 Zn N2 N1 7 114.16(17)
O2 Zn N2 N1 . 8.59(17)
O3 Zn N2 N1 7 -76.95(18)
O3 Zn N2 N1 . -159.81(18)
C8 N2 N1 C7 . 167.4(2)
Zn N2 N1 C7 . -6.7(3)
N2 Zn O3 C10 7 133.18(19)
N2 Zn O3 C10 . -45.27(19)
O2 Zn O3 C10 7 53.76(19)
O2 Zn O3 C10 . -80.4(3)
O3 Zn O3 C10 7 -144.2(2)
N2 Zn O3 C15 7 -24.2(2)
N2 Zn O3 C15 . 157.3(2)
O2 Zn O3 C15 7 -103.6(2)
O2 Zn O3 C15 . 122.2(3)
O3 Zn O3 C15 7 58.4(2)
C15 O3 C10 C11 . 16.2(4)
Zn O3 C10 C11 . -141.1(2)
C15 O3 C10 C9 . -162.1(3)
Zn O3 C10 C9 . 40.6(3)
N1 N2 C8 C9 . -175.9(2)
Zn N2 C8 C9 . -3.0(4)
O3 C10 C11 C12 . -179.1(3)
C9 C10 C11 C12 . -0.8(4)
C11 C10 C9 C14 . -0.7(4)
O3 C10 C9 C14 . 177.7(3)
C11 C10 C9 C8 . 178.1(3)
O3 C10 C9 C8 . -3.5(4)
N2 C8 C9 C14 . 159.6(3)
N2 C8 C9 C10 . -19.2(5)
C10 C9 C14 C13 . 1.9(5)
C8 C9 C14 C13 . -177.0(3)
C9 C14 C13 C12 . -1.5(5)
C14 C13 C12 C11 . -0.1(5)
C10 C11 C12 C13 . 1.2(5)
C1 C6 C5 C4 . 0.7(5)
C7 C6 C5 C4 . 179.2(3)
N2 N1 C7 O2 . -1.4(4)
N2 N1 C7 C6 . 179.7(2)
C5 C6 C7 O2 . 9.8(4)
C1 C6 C7 O2 . -171.8(3)
C5 C6 C7 N1 . -171.3(3)
C1 C6 C7 N1 . 7.1(4)
C5 C6 C1 O1 . 179.9(3)
C7 C6 C1 O1 . 1.5(5)
C5 C6 C1 C2 . -0.5(5)
C7 C6 C1 C2 . -178.8(3)
N1 C7 O2 Zn . 8.6(3)
C6 C7 O2 Zn . -172.63(18)
N2 Zn O2 C7 7 173.00(18)
N2 Zn O2 C7 . -8.88(18)
O2 Zn O2 C7 7 -104.96(18)
O3 Zn O2 C7 7 89.96(18)
O3 Zn O2 C7 . 26.6(3)
C4 C3 C2 C1 . -0.1(6)
O1 C1 C2 C3 . 179.8(4)
C6 C1 C2 C3 . 0.2(6)
C2 C3 C4 C5 . 0.4(6)
C6 C5 C4 C3 . -0.7(6)
