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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100457.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_7100457
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                 128.290(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.1329(17)
_cell_length_b                   8.0328(6)
_cell_length_c                   12.7987(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1624.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.478
_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               7100457
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 0.84099(4) 0.0000 0.01974(13) Uani 1 2 d S . .
Cl1 Cl 0.59311(7) 1.0850(3) -0.35094(11) 0.0726(5) Uani 1 1 d . . .
O1 O 0.96267(11) 0.8440(4) -0.17920(17) 0.0257(4) Uani 1 1 d . . .
O2 O 0.63753(14) 0.7752(3) -0.7633(2) 0.0298(5) Uani 1 1 d . . .
O3 O 0.58070(14) 0.7743(4) -0.6652(2) 0.0398(6) Uani 1 1 d . . .
O4 O 1.0000 1.1238(4) 0.0000 0.0449(10) Uani 1 2 d S . .
H4W H 1.032(3) 1.175(7) 0.078(5) 0.067 Uiso 1 1 d . . .
N1 N 0.88209(15) 0.7996(3) -0.0598(2) 0.0204(5) Uani 1 1 d . . .
H1N H 0.886(2) 0.845(6) 0.006(3) 0.025 Uiso 1 1 d . . .
N2 N 0.64303(16) 0.7786(4) -0.6614(3) 0.0261(5) Uani 1 1 d . . .
C1 C 0.88662(16) 0.8243(4) -0.2894(3) 0.0214(6) Uani 1 1 d . . .
C2 C 0.87589(19) 0.7804(4) -0.4067(3) 0.0242(6) Uani 1 1 d . . .
H2 H 0.9236 0.7621 -0.4013 0.029 Uiso 1 1 calc R . .
C3 C 0.79707(19) 0.7644(4) -0.5279(3) 0.0241(6) Uani 1 1 d . . .
H3 H 0.7912 0.7375 -0.6039 0.029 Uiso 1 1 calc R . .
C4 C 0.72577(18) 0.7894(4) -0.5344(3) 0.0223(6) Uani 1 1 d . . .
C5 C 0.73340(16) 0.8267(5) -0.4215(3) 0.0227(5) Uani 1 1 d . . .
H5 H 0.6850 0.8391 -0.4280 0.027 Uiso 1 1 calc R . .
C6 C 0.81245(15) 0.8458(5) -0.2992(2) 0.0199(5) Uani 1 1 d . . .
C7 C 0.81966(18) 0.8997(4) -0.1804(3) 0.0206(6) Uani 1 1 d . . .
H7A H 0.8362 1.0159 -0.1620 0.025 Uiso 1 1 calc R . .
H7B H 0.7647 0.8900 -0.2008 0.025 Uiso 1 1 calc R . .
C8 C 0.85764(18) 0.6198(4) -0.0746(3) 0.0236(6) Uani 1 1 d . . .
H8 H 0.8561 0.5730 -0.1468 0.028 Uiso 1 1 calc R . .
C9 C 0.9250(2) 0.5250(4) 0.0528(4) 0.0333(7) Uani 1 1 d . . .
H9A H 0.9792 0.5408 0.0735 0.050 Uiso 1 1 calc R . .
H9B H 0.9113 0.4085 0.0401 0.050 Uiso 1 1 calc R . .
H9C H 0.9266 0.5660 0.1248 0.050 Uiso 1 1 calc R . .
C10 C 0.77016(19) 0.5997(4) -0.1126(3) 0.0267(6) Uani 1 1 d . . .
C11 C 0.7050(2) 0.5293(4) -0.2339(4) 0.0400(8) Uani 1 1 d . . .
H11 H 0.7148 0.4960 -0.2928 0.048 Uiso 1 1 calc R . .
C12 C 0.6252(2) 0.5081(6) -0.2680(5) 0.0587(14) Uani 1 1 d . . .
H12 H 0.5825 0.4581 -0.3486 0.070 Uiso 1 1 calc R . .
C13 C 0.6088(3) 0.5600(6) -0.1844(6) 0.0647(17) Uani 1 1 d . . .
H13 H 0.5550 0.5474 -0.2083 0.078 Uiso 1 1 calc R . .
C14 C 0.6735(3) 0.6320(6) -0.0629(6) 0.0563(14) Uani 1 1 d . . .
H14 H 0.6627 0.6679 -0.0057 0.068 Uiso 1 1 calc R . .
C15 C 0.7537(3) 0.6508(4) -0.0264(4) 0.0365(8) Uani 1 1 d . . .
H15 H 0.7967 0.6974 0.0555 0.044 Uiso 1 1 calc R . .
C16 C 0.5229(4) 0.9113(9) -0.4302(9) 0.143(5) Uani 1 1 d . . .
H16A H 0.5554 0.8091 -0.3935 0.171 Uiso 1 1 calc R . .
H16B H 0.4833 0.9134 -0.4108 0.171 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 1.9207(17) 2_755 ?
Cu O1 1.9207(17) . ?
Cu N1 2.020(2) . ?
Cu N1 2.020(2) 2_755 ?
Cu O4 2.271(4) . ?
Cl1 C16 1.789(7) . ?
O1 C1 1.297(3) . ?
O2 N2 1.238(3) . ?
O3 N2 1.226(4) . ?
N1 C7 1.485(4) . ?
N1 C8 1.500(4) . ?
N2 C4 1.438(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.430(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.386(3) . ?
C6 C7 1.499(4) . ?
C8 C10 1.517(4) . ?
C8 C9 1.529(4) . ?
C10 C11 1.388(5) . ?
C10 C15 1.395(5) . ?
C11 C12 1.390(6) . ?
C12 C13 1.367(8) . ?
C13 C14 1.392(8) . ?
C14 C15 1.384(6) . ?
C16 C16 1.415(19) 2_654 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350267
