#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100456.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_7100456
loop_
_publ_author_name
'Samudranil Pal'
'Vamsee Krishna Muppidi'
'Panthappally S. Zacharias'
_publ_section_title
;
Enantio-specific inclusion of chiral
1,2-dichloroethane rotamers in the crystal lattice of chiral
square-pyramidal Cu(II) complexes with perfectly polar alignment of
guest and host molecules
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b501642h
_journal_year                    2005
_chemical_formula_sum            'C32 H36 Cl2 Cu N4 O7'
_chemical_formula_weight         723.09
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.6480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.2834(12)
_cell_length_b                   8.1769(5)
_cell_length_c                   12.8766(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1667.94(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.440
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7100456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 1.0000 0.00026(3) 1.0000 0.04052(13) Uani 1 2 d S . .
Cl1 Cl 0.59275(9) -0.2498(3) 0.64837(15) 0.1261(6) Uani 1 1 d . . .
O1 O 0.96285(10) -0.0048(4) 0.82195(15) 0.0524(4) Uani 1 1 d . . .
O2 O 0.63816(15) 0.0647(3) 0.2396(2) 0.0689(7) Uani 1 1 d . . .
O3 O 0.58249(14) 0.0586(5) 0.3359(2) 0.0912(11) Uani 1 1 d . . .
O4 O 1.0000 -0.2842(4) 1.0000 0.0859(14) Uani 1 2 d S . .
H4W H 1.033(4) -0.331(8) 1.076(6) 0.129 Uiso 1 1 d . . .
N1 N 0.88179(13) 0.0398(3) 0.9392(2) 0.0398(5) Uani 1 1 d . . .
H1N H 0.8835(17) 0.004(5) 1.005(3) 0.048 Uiso 1 1 d . . .
N2 N 0.64369(16) 0.0567(4) 0.3394(2) 0.0567(7) Uani 1 1 d . . .
C1 C 0.88669(14) 0.0140(5) 0.7112(2) 0.0406(5) Uani 1 1 d . . .
C2 C 0.87591(17) 0.0548(4) 0.5950(3) 0.0502(7) Uani 1 1 d . . .
H2 H 0.9233 0.0728 0.6006 0.060 Uiso 1 1 calc R . .
C3 C 0.79697(18) 0.0687(4) 0.4736(3) 0.0494(6) Uani 1 1 d . . .
H3 H 0.7909 0.0932 0.3974 0.059 Uiso 1 1 calc R . .
C4 C 0.72663(16) 0.0455(3) 0.4671(2) 0.0452(6) Uani 1 1 d . . .
C5 C 0.73465(13) 0.0078(5) 0.5788(2) 0.0438(5) Uani 1 1 d . . .
H5 H 0.6865 -0.0062 0.5717 0.053 Uiso 1 1 calc R . .
C6 C 0.81335(13) -0.0095(5) 0.7014(2) 0.0380(4) Uani 1 1 d . . .
C7 C 0.82038(16) -0.0607(3) 0.8199(2) 0.0401(5) Uani 1 1 d . . .
H7A H 0.7654 -0.0519 0.7983 0.048 Uiso 1 1 calc R . .
H7B H 0.8376 -0.1745 0.8398 0.048 Uiso 1 1 calc R . .
C8 C 0.85632(18) 0.2145(4) 0.9232(3) 0.0462(6) Uani 1 1 d . . .
H8 H 0.8538 0.2598 0.8504 0.055 Uiso 1 1 calc R . .
C9 C 0.9225(2) 0.3106(5) 1.0483(4) 0.0696(10) Uani 1 1 d . . .
H9A H 0.9767 0.2961 1.0695 0.104 Uiso 1 1 calc R . .
H9B H 0.9247 0.2719 1.1207 0.104 Uiso 1 1 calc R . .
H9C H 0.9079 0.4246 1.0336 0.104 Uiso 1 1 calc R . .
C10 C 0.76940(19) 0.2335(4) 0.8857(3) 0.0513(7) Uani 1 1 d . . .
C11 C 0.7044(2) 0.3036(5) 0.7657(4) 0.0739(10) Uani 1 1 d . . .
H11 H 0.7132 0.3392 0.7066 0.089 Uiso 1 1 calc R . .
C12 C 0.6252(3) 0.3201(7) 0.7344(7) 0.110(2) Uani 1 1 d . . .
H12 H 0.5814 0.3656 0.6529 0.132 Uiso 1 1 calc R . .
C13 C 0.6099(3) 0.2734(8) 0.8168(9) 0.119(3) Uani 1 1 d . . .
H13 H 0.5570 0.2893 0.7944 0.143 Uiso 1 1 calc R . .
C14 C 0.6733(4) 0.2019(6) 0.9345(7) 0.101(2) Uani 1 1 d . . .
H14 H 0.6624 0.1652 0.9909 0.122 Uiso 1 1 calc R . .
C15 C 0.7543(3) 0.1822(5) 0.9727(5) 0.0681(10) Uani 1 1 d . . .
H15 H 0.7973 0.1358 1.0544 0.082 Uiso 1 1 calc R . .
C16 C 0.5258(6) -0.0866(9) 0.5736(9) 0.188(5) Uani 1 1 d . . .
H16A H 0.4884 -0.0869 0.5963 0.226 Uiso 1 1 calc R . .
H16B H 0.5587 0.0134 0.6084 0.226 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.9152(15) 2_757 ?
Cu O1 1.9152(15) . ?
Cu N1 2.030(2) . ?
Cu N1 2.030(2) 2_757 ?
Cu O4 2.326(4) . ?
Cl1 C16 1.708(10) . ?
O1 C1 1.301(3) . ?
O2 N2 1.220(4) . ?
O3 N2 1.214(4) . ?
N1 C7 1.483(3) . ?
N1 C8 1.488(4) . ?
N2 C4 1.445(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.425(3) . ?
C2 C3 1.376(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.383(3) . ?
C6 C7 1.500(3) . ?
C8 C10 1.517(4) . ?
C8 C9 1.521(5) . ?
C10 C11 1.382(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.397(7) . ?
C12 C13 1.334(10) . ?
C13 C14 1.363(9) . ?
C14 C15 1.400(6) . ?
C16 C16 1.486(18) 2_656 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139179461
