#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300769.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_4300769
loop_
_publ_author_name
'Shengming Liu'
'Christine E. Plecnik'
'Edward A. Meyers'
'Sheldon G. Shore'
_publ_section_title
;
Two Distinct Ln(III)-Cu(I) Cyanide Extended Arrays: Structures and
Synthetic Methodology for Inclusion and Layer Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              282
_journal_page_last               292
_journal_paper_doi               10.1021/ic040113+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H14 Cu K N4 O2'
_chemical_formula_weight         300.87
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6654(10)
_cell_length_b                   18.4503(10)
_cell_length_c                   18.6808(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2642.0(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.513
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4300769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Cu1 Cu -0.08666(8) 0.68467(3) 0.45042(3) 0.0453(2) Uani 1 1 d . . .
C11 C -0.0843(6) 0.6038(2) 0.3875(2) 0.0361(10) Uani 1 1 d . . .
N11 N -0.0835(5) 0.5551(2) 0.3495(2) 0.0464(10) Uani 1 1 d . . .
N12 N -0.2794(7) 0.7184(2) 0.5110(2) 0.0579(12) Uani 1 1 d . . .
C12 C 0.1047(6) 0.7507(3) 0.4634(3) 0.0395(11) Uani 1 1 d . . .
K1 K 0.16604(12) 0.50818(5) 0.24791(5) 0.0346(3) Uani 1 1 d . . .
O1 O -0.0842(4) 0.56937(16) 0.16167(15) 0.0396(7) Uani 1 1 d . . .
C1 C -0.1052(6) 0.5881(2) 0.0988(2) 0.0366(10) Uani 1 1 d . . .
H1 H -0.0709 0.6359 0.0865 0.044 Uiso 1 1 calc . . .
N1 N -0.1708(5) 0.54773(19) 0.04729(18) 0.0362(8) Uani 1 1 d . . .
C1A C -0.2095(7) 0.5782(3) -0.0232(2) 0.0465(12) Uani 1 1 d . . .
H1A1 H -0.2588 0.5404 -0.0540 0.070 Uiso 1 1 calc . . .
H1A2 H -0.1019 0.5969 -0.0447 0.070 Uiso 1 1 calc . . .
H1A3 H -0.2938 0.6178 -0.0181 0.070 Uiso 1 1 calc . . .
C1B C -0.2307(7) 0.4739(2) 0.0615(3) 0.0471(12) Uani 1 1 d . . .
H1B1 H -0.2757 0.4525 0.0172 0.071 Uiso 1 1 calc . . .
H1B2 H -0.3235 0.4750 0.0975 0.071 Uiso 1 1 calc . . .
H1B3 H -0.1330 0.4447 0.0792 0.071 Uiso 1 1 calc . . .
O2 O -0.0666(4) 0.39977(17) 0.22828(19) 0.0540(9) Uani 1 1 d . . .
C2 C -0.0972(6) 0.3358(3) 0.2170(2) 0.0424(11) Uani 1 1 d . . .
H2 H -0.1086 0.3209 0.1685 0.051 Uiso 1 1 calc . . .
N2 N -0.1157(5) 0.28572(19) 0.26683(19) 0.0406(9) Uani 1 1 d . . .
C2A C -0.0998(10) 0.3036(4) 0.3419(3) 0.092(2) Uani 1 1 d . . .
H2A1 H -0.1143 0.2596 0.3707 0.138 Uiso 1 1 calc . . .
H2A2 H -0.1900 0.3389 0.3549 0.138 Uiso 1 1 calc . . .
H2A3 H 0.0157 0.3245 0.3510 0.138 Uiso 1 1 calc . . .
C2B C -0.1609(7) 0.2115(3) 0.2482(3) 0.0608(15) Uani 1 1 d . . .
H2B1 H -0.1678 0.1822 0.2919 0.091 Uiso 1 1 calc . . .
H2B2 H -0.0713 0.1914 0.2165 0.091 Uiso 1 1 calc . . .
H2B3 H -0.2740 0.2108 0.2238 0.091 Uiso 1 1 calc . . .
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
Cu1 C11 1.900(5) . ?
Cu1 C12 1.922(5) . ?
Cu1 N12 1.963(5) . ?
C11 N11 1.145(6) . ?
N11 K1 2.783(4) 6_556 ?
N11 K1 2.830(4) . ?
N12 C12 1.159(6) 4_466 ?
C12 N12 1.159(6) 4_566 ?
K1 O2 2.704(3) . ?
K1 O1 2.748(3) . ?
K1 N11 2.783(4) 6_656 ?
K1 O1 2.792(3) 6_656 ?
K1 O2 2.898(4) 6_656 ?
K1 K1 3.8335(5) 6_656 ?
K1 K1 3.8335(5) 6_556 ?
O1 C1 1.235(5) . ?
O1 K1 2.792(3) 6_556 ?
C1 N1 1.316(5) . ?
N1 C1B 1.461(6) . ?
N1 C1A 1.463(6) . ?
O2 C2 1.222(5) . ?
O2 K1 2.898(4) 6_556 ?
C2 N2 1.319(6) . ?
N2 C2A 1.446(7) . ?
N2 C2B 1.455(6) . ?
