#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009033.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_2009033
loop_
_publ_author_name
'Ar\?ic\?i, C.'
'Ercan, F.'
'Atakol, O.'
'Cak\?irer, O.'
_publ_section_title
;
 Aqua[<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]copper(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1654
_journal_page_last               1655
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cu(C17 H16 N2 O2) (H2 O)]'
_chemical_formula_sum            'C17 H18 Cu N2 O3'
_chemical_formula_weight         361.89
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5352(11)
_cell_length_b                   9.2242(12)
_cell_length_c                   23.1197(13)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.13
_cell_measurement_theta_min      9.90
_cell_volume                     1607.0(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1671
_diffrn_reflns_theta_max         26.28
_diffrn_standards_decay_%        -0.002
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.630
_refine_ls_extinction_coef       0.0047(13)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.2277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                1296
_reflns_number_total             1671
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    na1424.cif
_[local]_cod_data_source_block   CUSU
_[local]_cod_cif_authors_sg_Hall '-P 21 -2ab'
_cod_database_code               2009033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x-1/2, y-1/2, -z-1/2'
'x, y, -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
Cu1 0.0358(3) 0.0331(3) 0.0622(3) 0.000 0.000 -0.00353(17) Cu
N1 0.0422(14) 0.0425(12) 0.090(2) 0.0118(12) 0.0130(13) 0.0013(10) N
O1 0.0679(13) 0.0539(11) 0.0589(12) -0.0081(9) 0.0161(10) -0.0203(10) O
O2 0.0524(17) 0.0366(13) 0.087(2) 0.000 0.000 0.0096(13) O
C1 0.0484(17) 0.0609(17) 0.0564(17) 0.0003(13) -0.0025(13) 0.0002(13) C
C2 0.077(2) 0.085(2) 0.067(2) -0.0192(18) 0.0070(17) -0.0108(19) C
C3 0.084(3) 0.112(3) 0.064(2) -0.028(2) -0.0020(19) 0.001(2) C
C4 0.097(3) 0.133(4) 0.0536(19) -0.005(2) 0.0111(19) 0.019(3) C
C5 0.085(3) 0.105(3) 0.061(2) 0.022(2) 0.0131(19) 0.013(2) C
C6 0.0506(17) 0.071(2) 0.0605(17) 0.0145(15) 0.0045(14) 0.0119(15) C
C7 0.0533(19) 0.0597(18) 0.088(2) 0.0281(18) 0.0161(17) 0.0045(14) C
C8 0.060(2) 0.0373(14) 0.140(3) 0.0203(18) 0.024(2) -0.0042(14) C
C9 0.040(2) 0.041(2) 0.164(5) 0.000 0.000 -0.0091(18) 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
Cu1 0.05480(5) 0.01956(4) 0.2500 0.0437(2) Ueq Cu
N1 -0.0349(3) -0.1062(2) 0.31442(13) 0.0582(7) Ueq N
O1 0.1120(3) 0.1695(2) 0.30574(8) 0.0603(6) Ueq O
O2 0.3423(5) -0.0670(3) 0.2500 0.0588(8) Ueq O
C1 0.0534(4) 0.1884(3) 0.35775(12) 0.0552(7) Ueq C
C2 0.0875(5) 0.3203(5) 0.38670(16) 0.0765(10) Ueq C
C3 0.0230(6) 0.3441(5) 0.44135(16) 0.0866(12) Ueq C
C4 -0.0740(6) 0.2443(6) 0.47051(17) 0.0945(14) Ueq C
C5 -0.1041(6) 0.1134(5) 0.44454(15) 0.0836(11) Ueq C
C6 -0.0426(4) 0.0836(4) 0.38844(14) 0.0606(8) Ueq C
C7 -0.0720(4) -0.0611(4) 0.36450(17) 0.0670(9) Ueq C
C8 -0.0608(4) -0.2636(3) 0.3044(2) 0.0793(11) Ueq C
C9 -0.1629(6) -0.2947(5) 0.2500 0.0814(16) Ueq C
H2 0.1544 0.3917 0.3685 0.099 Uiso H
H3 0.0468 0.4324 0.4591 0.113 Uiso H
H4 -0.1189 0.2643 0.5071 0.123 Uiso H
H5 -0.1666 0.0423 0.4645 0.109 Uiso H
H7 -0.1244 -0.1281 0.3892 0.093 Uiso H
H21 0.4250 -0.0249 0.2500 0.076 Uiso H
H22 0.3647 -0.1430 0.2500 0.076 Uiso H
H81 -0.1238 -0.3048 0.3371 0.078 Uiso H
H82 0.0543 -0.3104 0.3021 0.078 Uiso H
H91 -0.2705 -0.2369 0.2500 0.093 Uiso H
H92 -0.1977 -0.3960 0.2500 0.093 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
O1 Cu1 O1 . 8_556 83.30(10) yes
O1 Cu1 N1 . 8_556 168.90(10) yes
O1 Cu1 N1 . . 89.60(10) yes
N1 Cu1 N1 8_556 . 96.0(2) yes
O1 Cu1 O2 . . 92.20(10) yes
N1 Cu1 O2 . . 96.70(10) yes
C7 N1 C8 . . 115.9(3) yes
C7 N1 Cu1 . . 124.5(2) yes
C8 N1 Cu1 . . 119.6(3) yes
C1 O1 Cu1 . . 129.7(2) yes
Cu1 O2 H22 . . 123.8 no
Cu1 O2 H21 . . 127.8 no
H22 O2 H21 . . 108.4 no
O1 C1 C6 . . 123.7(3) yes
O1 C1 C2 . . 119.7(3) no
C6 C1 C2 . . 116.6(3) no
C3 C2 C1 . . 120.7(4) no
C3 C2 H2 . . 119.7 no
C1 C2 H2 . . 119.7 no
C4 C3 C2 . . 122.8(4) no
C4 C3 H3 . . 118.6 no
C2 C3 H3 . . 118.6 no
C3 C4 C5 . . 118.1(4) no
C3 C4 H4 . . 121.0 no
C5 C4 H4 . . 121.0 no
C4 C5 C6 . . 121.6(4) no
C4 C5 H5 . . 119.2 no
C6 C5 H5 . . 119.2 no
C1 C6 C5 . . 120.2(4) no
C1 C6 C7 . . 121.1(3) no
C5 C6 C7 . . 118.6(3) no
N1 C7 C6 . . 128.0(3) yes
N1 C7 H7 . . 116.0 no
C6 C7 H7 . . 116.0 no
N1 C8 C9 . . 112.7(3) yes
N1 C8 H81 . . 109.1 no
C9 C8 H81 . . 109.1 no
N1 C8 H82 . . 109.1 no
C9 C8 H82 . . 109.1 no
H81 C8 H82 . . 107.8 no
C8 C9 C8 8_556 . 113.7(4) no
C8 C9 H92 8_556 . 108.8 no
C8 C9 H92 . . 108.8 no
C8 C9 H91 8_556 . 108.8 no
C8 C9 H91 . . 108.8 no
H92 C9 H91 . . 107.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.939(2) yes
Cu1 N1 2.005(3) yes
Cu1 O2 2.309(3) yes
N1 C7 1.261(5) yes
N1 C8 1.483(4) yes
O1 C1 1.293(3) yes
O2 H21 0.730 no
O2 H22 0.720 no
C1 C6 1.401(4) no
C1 C2 1.412(5) no
C2 C3 1.372(5) no
C2 H2 0.93 no
C3 C4 1.354(6) no
C3 H3 0.93 no
C4 C5 1.368(6) no
C4 H4 0.93 no
C5 C6 1.404(5) no
C5 H5 0.93 no
C6 C7 1.462(5) no
C7 H7 0.93 no
C8 C9 1.502(5) yes
C8 H81 0.97 no
C8 H82 0.97 no
C9 H92 0.97 no
C9 H91 0.97 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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Cu1 N1 C7 . . 16.1(3) no
O1 Cu1 N1 C7 8_556 . -34.4(7) no
N1 Cu1 N1 C7 8_556 . -154.3(2) no
O2 Cu1 N1 C7 . . 108.2(3) no
O1 Cu1 N1 C8 . . -163.8(2) no
O1 Cu1 N1 C8 8_556 . 145.8(4) no
N1 Cu1 N1 C8 8_556 . 25.9(3) no
O2 Cu1 N1 C8 . . -71.6(2) no
O1 Cu1 O1 C1 8_556 . 151.6(2) no
N1 Cu1 O1 C1 8_556 . 100.6(5) no
N1 Cu1 O1 C1 . . -19.8(3) no
O2 Cu1 O1 C1 . . -116.5(3) no
Cu1 O1 C1 C6 . . 12.8(4) no
Cu1 O1 C1 C2 . . -167.9(2) no
O1 C1 C2 C3 . . 178.4(3) no
C6 C1 C2 C3 . . -2.2(5) no
C1 C2 C3 C4 . . 0.5(7) no
C2 C3 C4 C5 . . 1.8(7) no
C3 C4 C5 C6 . . -2.4(6) no
O1 C1 C6 C5 . . -179.0(3) no
C2 C1 C6 C5 . . 1.6(5) no
O1 C1 C6 C7 . . 4.7(5) no
C2 C1 C6 C7 . . -174.7(3) no
C4 C5 C6 C1 . . 0.6(5) no
C4 C5 C6 C7 . . 177.0(3) no
C8 N1 C7 C6 . . 173.1(3) no
Cu1 N1 C7 C6 . . -6.7(5) no
C1 C6 C7 N1 . . -7.4(5) no
C5 C6 C7 N1 . . 176.2(3) no
C7 N1 C8 C9 . . 131.5(3) no
Cu1 N1 C8 C9 . . -48.7(3) no
N1 C8 C9 C8 . 8_556 70.7(5) no