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#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/98/1509821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1509821
loop_
_publ_author_name
'Angel García-Raso'
'Juan J. Fiol'
'Ferrán Bádenas'
'Miguel Quirós'
_publ_section_title
;
 X-ray Diffraction Structures of Two N-Salicylidine Tryptophanato
 Diaquocopper(II) Complexes: Erythro and Threo Isomers
;
_journal_name_full               Polyhedron
_journal_page_first              4407
_journal_page_last               4413
_journal_paper_doi               10.1016/0277-5387(96)00212-4
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C18 H18 Cu N2 O5'
_chemical_formula_weight         405.9
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.616(3)
_cell_length_b                   8.214(2)
_cell_length_c                   33.03(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1795.0(19)
_diffrn_measurement_device_type  'Stoe-Siemens AED2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2016
_refine_ls_R_factor_gt           0.074
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+0.003(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                2016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fioldos.cif
_cod_data_source_block           fioldos
_cod_depositor_comments          'Fixing wrong coordinate of C7'
_cod_original_cell_volume        1794(2)
_cod_database_code               1509821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'1/2-x, -y, 1/2+z'
'-x, 1/2+y, 1/2-z'
'1/2+x, 1/2-y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
Cu Cu 0.9009(2) 0.1048(2) 0.04512(4) 0.0341(4) Uani
N1 N 0.687(2) -0.5000(14) 0.1602(3) 0.057(4) Uani
H1 H 0.558(2) -0.5459(14) 0.1671(3) 0.08000 Uiso
C1A C 0.848(2) -0.4836(14) 0.1856(4) 0.050(5) Uani
C2 C 0.740(2) -0.4382(14) 0.1237(4) 0.053(5) Uani
H2 H 0.652(2) -0.4370(15) 0.1006(4) 0.08000 Uiso
C3 C 0.931(2) -0.3791(13) 0.1234(3) 0.038(4) Uani
C3A C 0.998(2) -0.4092(14) 0.1637(3) 0.037(4) Uani
C4 C 1.183(2) -0.3750(14) 0.1832(4) 0.051(5) Uani
H4 H 1.289(2) -0.3170(14) 0.1694(4) 0.08000 Uiso
C5 C 1.208(3) -0.430(2) 0.2229(5) 0.075(6) Uani
H5 H 1.335(3) -0.413(2) 0.2361(5) 0.08000 Uiso
C6 C 1.055(3) -0.509(2) 0.2432(5) 0.077(7) Uani
H6 H 1.077(3) -0.544(2) 0.2706(5) 0.08000 Uiso
C7 C 0.878(3) -0.535(2) 0.2252(4) 0.076(7) Uani
H7 H 0.772(3) -0.588(2) 0.2399(4) 0.08000 Uiso
C8 C 1.043(2) -0.3130(13) 0.0881(3) 0.043(4) Uani
H81 H 1.163(2) -0.3780(13) 0.0848(3) 0.08000 Uiso
H82 H 0.960(2) -0.3232(13) 0.0644(3) 0.08000 Uiso
C9 C 1.108(2) -0.1321(10) 0.0920(3) 0.031(3) Uani
H9 H 1.183(2) -0.1184(10) 0.1167(3) 0.08000 Uiso
C10 C 1.236(2) -0.0887(14) 0.0551(3) 0.031(3) Uani
O11 O 1.1679(12) 0.0164(9) 0.0304(2) 0.041(3) Uani
O12 O 1.3951(14) -0.1647(9) 0.0500(2) 0.050(3) Uani
N10 N 0.9341(13) -0.0249(10) 0.0934(2) 0.029(3) Uani
C11 C 0.822(2) -0.0162(12) 0.1249(3) 0.034(4) Uani
H11 H 0.863(2) -0.0790(12) 0.1480(3) 0.08000 Uiso
C12 C 0.643(2) 0.0770(12) 0.1292(3) 0.037(4) Uani
C13 C 0.559(2) 0.1822(13) 0.0973(4) 0.038(4) Uani
O13 O 0.6548(13) 0.2040(9) 0.0627(2) 0.042(3) Uani
C14 C 0.372(2) 0.2550(13) 0.1043(3) 0.039(4) Uani
H14 H 0.313(2) 0.3215(13) 0.0835(3) 0.08000 Uiso
C15 C 0.272(2) 0.2352(15) 0.1403(4) 0.053(5) Uani
H15 H 0.144(2) 0.2883(15) 0.1438(4) 0.08000 Uiso
C16 C 0.347(2) 0.1448(15) 0.1709(4) 0.056(5) Uani
H16 H 0.275(2) 0.1335(15) 0.1960(4) 0.08000 Uiso
C17 C 0.534(2) 0.0670(15) 0.1657(3) 0.050(5) Uani
H17 H 0.589(2) 0.0034(15) 0.1875(3) 0.08000 Uiso
O1W O 0.9289(15) 0.2742(13) 0.0045(3) 0.067(4) Uani
H11W H 0.815(9) 0.312(15) -0.004(4) 0.08000 Uiso
H12W H 1.020(13) 0.347(11) 0.001(4) 0.08000 Uiso
O2W O 0.7444(15) -0.0847(13) 0.0075(3) 0.072(4) Uani
H21W H 0.636(10) -0.114(13) 0.020(4) 0.08000 Uiso
H22W H 0.807(15) -0.162(10) -0.004(4) 0.08000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O11 Cu 1.971(8)
N10 Cu 1.929(8)
O13 Cu 1.911(8)
O1W Cu 1.941(10)
O2W Cu 2.245(10)
H1 N1 0.960
C1A N1 1.365(18)
C2 N1 1.353(17)
C3A C1A 1.372(18)
C7 C1A 1.388(19)
H2 C2 0.960
C3 C2 1.356(19)
C3A C3 1.427(14)
C8 C3 1.485(15)
C1A C3A 1.372(18)
C4 C3A 1.411(18)
H4 C4 0.960
C5 C4 1.398(19)
H5 C5 0.960
C6 C5 1.375(25)
H6 C6 0.960
C7 C6 1.330(26)
H7 C7 0.960
H81 C8 0.960
H82 C8 0.960
C9 C8 1.552(14)
H9 C9 0.960
C10 C9 1.524(14)
N10 C9 1.450(14)
O11 C10 1.271(13)
O12 C10 1.237(14)
C11 N10 1.280(14)
H11 C11 0.960
C12 C11 1.416(16)
C13 C12 1.473(15)
C17 C12 1.407(16)
O13 C13 1.319(14)
C14 C13 1.394(17)
H14 C14 0.960
C15 C14 1.369(18)
H15 C15 0.960
C16 C15 1.350(19)
H16 C16 0.960
C17 C16 1.404(19)
H17 C17 0.960
H11W O1W 0.86(9)
H12W O1W 0.86(9)
H21W O2W 0.86(9)
H22W O2W 0.85(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302315
