#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011567.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_2011567
loop_
_publ_author_name
'\"Ulk\"u, Din\,cer'
'Ar\?ic\?i, Cengiz'
'Tahir, M. Nawaz'
'Atakol, Orhan'
_publ_section_title
;
Dichlorobis[2-(o-tolyliminiomethyl)phenolato-O]zinc(II)
;
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1298
_journal_page_last 1299
_journal_volume 56
_journal_year 2000
_chemical_formula_iupac '[ZnCl2 (C14 H13 NO )2 ]'
_chemical_formula_moiety 'C28 H26 Cl2 N2 O2 Zn'
_chemical_formula_sum 'C28 H26 Cl2 N2 O2 Zn'
_chemical_formula_weight 558.808
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_type_scat_source IntTabIV
_cell_angle_alpha 90.00
_cell_angle_beta 104.232(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 16.0495(11)
_cell_length_b 10.5240(13)
_cell_length_c 15.6324(12)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 295
_cell_measurement_theta_max 20.98
_cell_measurement_theta_min 11.80
_cell_volume 2559.4(4)
_computing_data_collection 'CAD4-EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction 'MolEN (Fair, 1990)'
_computing_molecular_graphics 'PLATON99 (Spek, 1999)'
_computing_publication_material MolEN
_computing_structure_refinement 'LSFM in MolEN'
_computing_structure_solution 'Sir in MolEN'
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength .71073
_diffrn_reflns_av_R_equivalents .010
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 2565
_diffrn_reflns_theta_max 25.26
_diffrn_standards_decay_% 1.792
_diffrn_standards_interval_time 120
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.197
_exptl_absorpt_correction_T_max .836
_exptl_absorpt_correction_T_min .694
_exptl_absorpt_correction_type psi-scan
_exptl_absorpt_process_details 'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour 'yellow '
_exptl_crystal_density_diffrn 1.450
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_description prism
_exptl_crystal_size_max .35
_exptl_crystal_size_mid .25
_exptl_crystal_size_min .15
_refine_diff_density_max .269
_refine_diff_density_min -.189
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.04
_refine_ls_hydrogen_treatment constr
_refine_ls_number_parameters 159
_refine_ls_number_reflns 1929
_refine_ls_R_factor_gt .028
_refine_ls_shift/su_max .00025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;weight:
w = 1/[\sF^2^ + (0.02F)^2^ + 0.4]
except w = 0 if F^2^ < cutoff.\sF^2^, where cutoff is 3.0
;
_refine_ls_wR_factor_ref .037
_reflns_number_gt 1929
_reflns_number_total 2467
_reflns_threshold_expression I>3\s(I)
_[local]_cod_data_source_file sk1401.cif
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'C 2/c'
_cod_database_code 2011567
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Zn .0322(2) .0573(2) .0347(2) 0 .00510(10) 0 Zn
Cl .0425(3) .0744(4) .0540(3) -.0146(3) .0094(2) -.0044(3) Cl
O1 .0325(7) .0634(9) .0392(7) -.0025(7) .0042(6) .0071(7) O
N1 .0276(8) .0460(10) .0400(9) .0015(7) .0031(7) .0005(8) N
C1 .0340(10) .0420(10) .0440(10) -.0002(9) .0057(9) -.0060(9) C
C2 .0370(10) .0630(10) .0490(10) -.0050(10) -.0040(10) -.0010(10) C
C3 .0310(10) .0570(10) .080(2) -.0090(10) .0000(10) -.0050(10) C
C4 .0380(10) .0520(10) .0750(10) -.0070(10) .0180(10) .0020(10) C
C5 .0390(10) .0440(10) .0550(10) -.0010(10) .0135(9) .0020(10) C
C6 .0302(9) .0400(10) .0410(10) .0016(9) .0063(8) -.0033(9) C
C7 .0350(10) .0420(10) .0390(10) .0031(9) .0049(8) .0009(9) C
C8 .0287(9) .0410(10) .0510(10) .0030(9) .0019(9) -.0020(10) C
C9 .0370(10) .079(2) .0530(10) .0020(10) .0020(10) -.0020(10) C
C10 .0440(10) .096(2) .059(2) .0010(10) -.0100(10) -.005(2) C
C11 .0310(10) .078(2) .087(2) .0010(10) -.0080(10) .001(2) C
C12 .0310(10) .0560(10) .084(2) .0000(10) .0110(10) .0090(10) C
C13 .0340(10) .0390(10) .0610(10) .0009(9) .0089(9) .0030(10) C
C14 .0440(10) .084(2) .0620(10) .0000(10) .0170(10) .0100(10) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Zn .500 .07524(4) .250 .04190(10) Ueq Zn
Cl .61546(4) .19710(7) .25456(4) .0574(2) Ueq Cl
O1 .53260(10) -.0419(2) .35170(10) .0458(4) Ueq O
N1 .65480(10) -.0923(2) .49080(10) .0388(5) Ueq N
C1 .47910(10) -.1045(2) .3873(2) .0407(6) Ueq C
C2 .3926(2) -.1265(3) .3432(2) .0522(6) Ueq C
C3 .3382(2) -.1893(3) .3840(2) .0584(8) Ueq C
C4 .3658(2) -.2329(3) .4703(2) .0543(6) Ueq C
C5 .44950(10) -.2158(2) .5149(2) .0457(6) Ueq C
C6 .50790(10) -.1532(2) .47470(10) .0375(6) Ueq C
C7 .59510(10) -.1435(2) .52250(10) .0394(6) Ueq C
C8 .74390(10) -.0838(2) .5332(2) .0416(6) Ueq C
C9 .7724(2) -.0957(3) .6239(2) .0579(8) Ueq C
C10 .8592(2) -.0893(3) .6633(2) .0703(10) Ueq C
C11 .9167(2) -.0678(3) .6126(2) .0693(10) Ueq C
C12 .8877(2) -.0553(3) .5231(2) .0575(8) Ueq C
C13 .8013(2) -.0633(2) .4806(2) .0452(6) Ueq C
C14 .7709(2) -.0503(3) .3819(2) .0626(8) Ueq C
H1 .637 -.057 .433 .0507 Uiso H
H2 .372 -.098 .284 .0684 Uiso H
H3 .280 -.203 .353 .0760 Uiso H
H4 .327 -.275 .498 .0722 Uiso H
H5 .469 -.246 .574 .0608 Uiso H
H7 .611 -.176 .581 .0519 Uiso H
H9 .732 -.110 .659 .0773 Uiso H
H10 .879 -.098 .725 .0925 Uiso H
H11 .976 -.062 .640 .0887 Uiso H
H12 .928 -.041 .489 .0773 Uiso H
H141 .717 -.009 .367 .0823 Uiso H
H142 .812 -.002 .361 .0823 Uiso H
H143 .766 -.132 .356 .0823 Uiso H
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
Cl Zn O1 . . 106.14(5) yes
Cl Zn Cl . 2_655 110.16(3) yes
Cl Zn O1 . 2_655 115.83(5) yes
Cl Zn O1 2_655 . 115.83(5) no
O1 Zn O1 . 2_655 102.89(8) yes
Cl Zn O1 2_655 2_655 106.14(5) no
Zn O1 C1 . . 125.70(10) yes
C7 N1 C8 . . 126.8(2) yes
C7 N1 H1 . . 116.6 no
C8 N1 H1 . . 116.6 no
O1 C1 C2 . . 123.0(2) no
O1 C1 C6 . . 119.7(2) no
C2 C1 C6 . . 117.3(2) no
C1 C2 C3 . . 121.0(2) no
C1 C2 H2 . . 119.3 no
C3 C2 H2 . . 119.7 no
C2 C3 C4 . . 121.5(2) no
C2 C3 H3 . . 119.0 no
C4 C3 H3 . . 119.5 no
C3 C4 C5 . . 119.5(3) no
C3 C4 H4 . . 120.2 no
C5 C4 H4 . . 120.3 no
C4 C5 C6 . . 120.8(2) no
C4 C5 H5 . . 120.0 no
C6 C5 H5 . . 119.2 no
C1 C6 C5 . . 119.9(2) no
C1 C6 C7 . . 121.7(2) no
C5 C6 C7 . . 118.4(2) no
N1 C7 C6 . . 123.6(2) no
N1 C7 H7 . . 117.9 no
C6 C7 H7 . . 118.5 no
N1 C8 C9 . . 120.9(2) no
N1 C8 C13 . . 118.0(2) no
C9 C8 C13 . . 121.2(2) no
C8 C9 C10 . . 119.8(3) no
C8 C9 H9 . . 120.0 no
C10 C9 H9 . . 120.2 no
C9 C10 C11 . . 119.9(3) no
C9 C10 H10 . . 120.4 no
C11 C10 H10 . . 119.7 no
C10 C11 C12 . . 119.8(2) no
C10 C11 H11 . . 120.0 no
C12 C11 H11 . . 120.2 no
C11 C12 C13 . . 122.3(3) no
C11 C12 H12 . . 119.2 no
C13 C12 H12 . . 118.6 no
C8 C13 C12 . . 117.1(2) no
C8 C13 C14 . . 121.6(2) no
C12 C13 C14 . . 121.3(3) no
C13 C14 H141 . . 109.8 no
C13 C14 H142 . . 109.3 no
C13 C14 H143 . . 109.4 no
H141 C14 H142 . . 109.5 no
H141 C14 H143 . . 109.5 no
H142 C14 H143 . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Cl 2.2401(7) yes
Zn O1 1.977(2) yes
O1 C1 1.311(3) yes
N1 C7 1.299(3) yes
N1 C8 1.423(3) yes
N1 H1 .95 no
C1 C2 1.409(3) no
C1 C6 1.426(3) no
C2 C3 1.371(4) no
C2 H2 .95 no
C3 C4 1.390(4) no
C3 H3 .95 no
C4 C5 1.364(3) no
C4 H4 .95 no
C5 C6 1.414(3) no
C5 H5 .95 no
C6 C7 1.418(3) no
C7 H7 .95 no
C8 C9 1.384(4) no
C8 C13 1.395(4) no
C9 C10 1.379(4) no
C9 H9 .95 no
C10 C11 1.375(5) no
C10 H10 .95 no
C11 C12 1.368(5) no
C11 H11 .95 no
C12 C13 1.384(3) no
C12 H12 .95 no
C13 C14 1.506(4) no
C14 H141 .95 no
C14 H142 .95 no
C14 H143 .95 no
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
_geom_torsion_publ_flag
Cl Zn O1 C1 . 160.6(2) no
Cl Zn O1 C1 2_655 38.0(2) no
O1 Zn O1 C1 2_655 -77.3(2) no
Zn O1 C1 C2 . 19.3(3) no
Zn O1 C1 C6 . -160.4(2) no
C8 N1 C7 C6 . -177.2(2) no
H1 N1 C7 H7 . -177.3 no
C7 N1 C8 C9 . -19.9(4) no
C7 N1 C8 C13 . 160.0(2) no
H1 N1 C8 C9 . 160.0 no
H1 N1 C8 C13 . -20.1 no
O1 C1 C2 C3 . -178.1(2) no
C6 C1 C2 H2 . -177.8 no
O1 C1 C6 C5 . 177.1(2) no
C2 C1 C6 C7 . 175.8(2) no
C1 C2 C3 H3 . -179.9 no
H2 C2 C3 C4 . 179.9 no
C2 C3 C4 H4 . 178.7 no
H3 C3 C4 C5 . 178.7 no
C3 C4 C5 H5 . -179.2 no
H4 C4 C5 C6 . -179.7 no
C4 C5 C6 C7 . -177.0(2) no
H5 C5 C6 C1 . -178.6 no
C1 C6 C7 H7 . 179.0 no
C5 C6 C7 N1 . 177.4(2) no
N1 C8 C9 C10 . 178.9(3) no
C13 C8 C9 H9 . -179.6 no
N1 C8 C13 C12 . -180.0(3) no
C9 C8 C13 C14 . 179.9(3) no
C8 C9 C10 H10 . -179.3 no
H9 C9 C10 C11 . -179.7 no
C9 C10 C11 H11 . 179.1 no
H10 C10 C11 C12 . 179.7 no
C10 C11 C12 H12 . -179.9 no
H11 C11 C12 C13 . 179.8 no
C11 C12 C13 C14 . -179.5(3) no
H12 C12 C13 C8 . -179.4 no
C8 C13 C14 H141 . 34.5 no
C8 C13 C14 H142 . 154.5 no
C8 C13 C14 H143 . -85.6 no
C12 C13 C14 H141 . -145.5 no
C12 C13 C14 H142 . -25.4 no
C12 C13 C14 H143 . 94.3 no