#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101114.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_1101114
loop_
_publ_author_name
'Kia, Reza'
'Mirkhani, Valiollah'
'Harkema, Sybolt'
'van Hummel, Gerrit J.'
_publ_section_title
;
 Synthesis and characterization of the 1:1 adducts of copper(I) halides with
 bidentate N,N'-bis(benzophenone)-1,2-diiminoethane Schiff base: Crystal
 structures of [Cu(bz2en)2][CuX2] (X = Br, I) complexes
;
_journal_issue                   10
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              3369
_journal_page_last               3375
_journal_paper_doi               10.5517/ccngnf5
_journal_volume                  360
_journal_year                    2007
_chemical_formula_moiety         'C56 H48 Cu2 I2 N4'
_chemical_formula_sum            'C56 H48 Cu2 I2 N4'
_chemical_formula_weight         1157.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.82(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.280(2)
_cell_length_b                   27.440(2)
_cell_length_c                   15.130(2)
_cell_measurement_temperature    293
_cell_volume                     5007.6(12)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.536
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
I1 I 0.61951(9) 0.00677(4) 0.91300(7) 0.1052 1.0000 Uani . . . . . .
I2 I 0.59644(10) 0.12192(4) 1.11430(8) 0.1135 1.0000 Uani . . . . . .
Cu3 Cu 0.89279(11) 0.13097(5) 0.67847(9) 0.0388 1.0000 Uani . . . . . .
Cu4 Cu 0.53644(16) 0.04335(7) 1.04052(12) 0.0801 1.0000 Uani . . . . . .
N1 N 0.9011(7) 0.1222(3) 0.8136(5) 0.0429 1.0000 Uani . . . . . .
N2 N 0.8613(7) 0.0566(3) 0.6717(5) 0.0462 1.0000 Uani . . . . . .
N3 N 0.7921(6) 0.1716(3) 0.5821(5) 0.0404 1.0000 Uani . . . . . .
N4 N 1.0215(6) 0.1725(3) 0.6448(5) 0.0426 1.0000 Uani . . . . . .
C1 C 0.9467(8) 0.1479(3) 0.8807(6) 0.0363 1.0000 Uani . . . . . .
C2 C 0.8665(12) 0.0723(4) 0.8294(7) 0.0770 1.0000 Uani . . . . . .
C3 C 0.8884(13) 0.0391(4) 0.7661(7) 0.0815 1.0000 Uani . . . . . .
C4 C 0.8092(8) 0.0286(3) 0.6086(6) 0.0349 1.0000 Uani . . . . . .
C5 C 0.6886(8) 0.1725(3) 0.5511(6) 0.0336 1.0000 Uani . . . . . .
C6 C 0.8689(9) 0.2008(4) 0.5371(8) 0.0716 1.0000 Uani . . . . . .
C7 C 0.9690(9) 0.2120(5) 0.5850(9) 0.0913 1.0000 Uani . . . . . .
C8 C 1.1268(7) 0.1740(3) 0.6727(6) 0.0350 1.0000 Uani . . . . . .
C11 C 0.9775(8) 0.1298(3) 0.9745(5) 0.0357 1.0000 Uani . . . . . .
C12 C 1.0716(10) 0.1038(4) 1.0010(7) 0.0575 1.0000 Uani . . . . . .
C13 C 1.0974(11) 0.0869(5) 1.0880(8) 0.0763 1.0000 Uani . . . . . .
C14 C 1.0332(14) 0.0948(5) 1.1492(8) 0.0838 1.0000 Uani . . . . . .
C15 C 0.9436(13) 0.1216(5) 1.1245(8) 0.0799 1.0000 Uani . . . . . .
C16 C 0.9112(10) 0.1399(4) 1.0367(7) 0.0643 1.0000 Uani . . . . . .
C21 C 0.9722(9) 0.2006(3) 0.8645(6) 0.0405 1.0000 Uani . . . . . .
C22 C 1.0735(8) 0.2202(4) 0.8983(6) 0.0423 1.0000 Uani . . . . . .
C23 C 1.0945(11) 0.2682(4) 0.8799(8) 0.0592 1.0000 Uani . . . . . .
C24 C 1.0121(13) 0.2965(4) 0.8300(8) 0.0704 1.0000 Uani . . . . . .
C25 C 0.9105(10) 0.2784(4) 0.7998(8) 0.0564 1.0000 Uani . . . . . .
C26 C 0.8894(9) 0.2297(4) 0.8159(7) 0.0509 1.0000 Uani . . . . . .
C31 C 0.7652(8) -0.0205(3) 0.6239(6) 0.0352 1.0000 Uani . . . . . .
C32 C 0.8063(10) -0.0605(4) 0.5839(7) 0.0540 1.0000 Uani . . . . . .
C33 C 0.7671(12) -0.1067(4) 0.5973(9) 0.0759 1.0000 Uani . . . . . .
C34 C 0.6930(15) -0.1146(5) 0.6501(10) 0.0902 1.0000 Uani . . . . . .
C35 C 0.6525(11) -0.0763(6) 0.6908(9) 0.0822 1.0000 Uani . . . . . .
C36 C 0.6880(9) -0.0280(4) 0.6776(7) 0.0584 1.0000 Uani . . . . . .
C41 C 0.7980(8) 0.0439(3) 0.5142(6) 0.0407 1.0000 Uani . . . . . .
C42 C 0.8887(10) 0.0650(4) 0.4836(7) 0.0625 1.0000 Uani . . . . . .
C43 C 0.8802(12) 0.0768(4) 0.3948(8) 0.0763 1.0000 Uani . . . . . .
C44 C 0.7812(14) 0.0693(4) 0.3354(9) 0.0759 1.0000 Uani . . . . . .
C45 C 0.6932(11) 0.0480(4) 0.3624(7) 0.0623 1.0000 Uani . . . . . .
C46 C 0.7031(9) 0.0354(3) 0.4526(7) 0.0447 1.0000 Uani . . . . . .
C51 C 0.6135(7) 0.1423(3) 0.5958(6) 0.0365 1.0000 Uani . . . . . .
C52 C 0.6299(9) 0.1396(4) 0.6896(7) 0.0505 1.0000 Uani . . . . . .
C53 C 0.5615(9) 0.1117(4) 0.7309(7) 0.0543 1.0000 Uani . . . . . .
C54 C 0.4799(10) 0.0849(4) 0.6805(9) 0.0637 1.0000 Uani . . . . . .
C55 C 0.4615(9) 0.0872(4) 0.5878(9) 0.0638 1.0000 Uani . . . . . .
C56 C 0.5279(8) 0.1155(3) 0.5436(8) 0.0476 1.0000 Uani . . . . . .
C61 C 0.6368(7) 0.2021(3) 0.4728(6) 0.0372 1.0000 Uani . . . . . .
C62 C 0.6180(9) 0.1845(4) 0.3860(7) 0.0575 1.0000 Uani . . . . . .
C63 C 0.5676(11) 0.2128(5) 0.3140(8) 0.0753 1.0000 Uani . . . . . .
C64 C 0.5353(11) 0.2581(6) 0.3296(10) 0.0825 1.0000 Uani . . . . . .
C65 C 0.5587(10) 0.2786(4) 0.4156(9) 0.0680 1.0000 Uani . . . . . .
C66 C 0.6045(8) 0.2497(4) 0.4849(8) 0.0545 1.0000 Uani . . . . . .
C71 C 1.2020(7) 0.2125(4) 0.6467(6) 0.0396 1.0000 Uani . . . . . .
C72 C 1.2892(7) 0.1964(4) 0.6053(6) 0.0447 1.0000 Uani . . . . . .
C73 C 1.3575(9) 0.2303(5) 0.5779(8) 0.0720 1.0000 Uani . . . . . .
C74 C 1.3443(10) 0.2788(5) 0.5919(8) 0.0766 1.0000 Uani . . . . . .
C75 C 1.2603(11) 0.2941(4) 0.6339(8) 0.0735 1.0000 Uani . . . . . .
C76 C 1.1891(9) 0.2624(4) 0.6600(7) 0.0514 1.0000 Uani . . . . . .
C81 C 1.1808(8) 0.1358(4) 0.7331(6) 0.0390 1.0000 Uani . . . . . .
C82 C 1.2639(10) 0.1464(4) 0.8048(8) 0.0594 1.0000 Uani . . . . . .
C83 C 1.3160(11) 0.1099(7) 0.8628(8) 0.0890 1.0000 Uani . . . . . .
C84 C 1.2833(15) 0.0632(7) 0.8469(13) 0.1075 1.0000 Uani . . . . . .
C85 C 1.2032(13) 0.0523(6) 0.7752(13) 0.0930 1.0000 Uani . . . . . .
C86 C 1.1519(9) 0.0880(4) 0.7203(8) 0.0609 1.0000 Uani . . . . . .
H21 H 0.7886 0.0722 0.8252 0.0500 1.0000 Uiso R . . . . .
H22 H 0.9016 0.0621 0.8879 0.0500 1.0000 Uiso R . . . . .
H31 H 0.9664 0.0340 0.7797 0.0500 1.0000 Uiso R . . . . .
H32 H 0.8513 0.0093 0.7722 0.0500 1.0000 Uiso R . . . . .
H61 H 0.8310 0.2294 0.5130 0.0500 1.0000 Uiso R . . . . .
H62 H 0.8848 0.1812 0.4889 0.0500 1.0000 Uiso R . . . . .
H71 H 1.0171 0.2233 0.5470 0.0500 1.0000 Uiso R . . . . .
H72 H 0.9549 0.2379 0.6233 0.0500 1.0000 Uiso R . . . . .
H12 H 1.1188 0.0975 0.9591 0.0500 1.0000 Uiso R . . . . .
H13 H 1.1636 0.0683 1.1058 0.0500 1.0000 Uiso R . . . . .
H14 H 1.0526 0.0833 1.2093 0.0500 1.0000 Uiso R . . . . .
H15 H 0.8969 0.1269 1.1671 0.0500 1.0000 Uiso R . . . . .
H16 H 0.8460 0.1591 1.0205 0.0500 1.0000 Uiso R . . . . .
H87 H 1.1290 0.2005 0.9335 0.0500 1.0000 Uiso R . . . . .
H23 H 1.1659 0.2816 0.9017 0.0500 1.0000 Uiso R . . . . .
H24 H 1.0292 0.3294 0.8178 0.0500 1.0000 Uiso R . . . . .
H25 H 0.8549 0.2991 0.7674 0.0500 1.0000 Uiso R . . . . .
H26 H 0.8174 0.2169 0.7950 0.0500 1.0000 Uiso R . . . . .
H88 H 0.8584 -0.0561 0.5455 0.0500 1.0000 Uiso R . . . . .
H33 H 0.7956 -0.1342 0.5708 0.0500 1.0000 Uiso R . . . . .
H34 H 0.6679 -0.1466 0.6584 0.0500 1.0000 Uiso R . . . . .
H35 H 0.6006 -0.0823 0.7285 0.0500 1.0000 Uiso R . . . . .
H36 H 0.6571 -0.0010 0.7036 0.0500 1.0000 Uiso R . . . . .
H42 H 0.9567 0.0698 0.5244 0.0500 1.0000 Uiso R . . . . .
H43 H 0.9402 0.0920 0.3735 0.0500 1.0000 Uiso R . . . . .
H44 H 0.7737 0.0786 0.2739 0.0500 1.0000 Uiso R . . . . .
H45 H 0.6265 0.0417 0.3213 0.0500 1.0000 Uiso R . . . . .
H46 H 0.6418 0.0207 0.4725 0.0500 1.0000 Uiso R . . . . .
H52 H 0.6875 0.1582 0.7245 0.0500 1.0000 Uiso R . . . . .
H53 H 0.5712 0.1106 0.7946 0.0500 1.0000 Uiso R . . . . .
H54 H 0.4351 0.0641 0.7088 0.0500 1.0000 Uiso R . . . . .
H55 H 0.4019 0.0695 0.5539 0.0500 1.0000 Uiso R . . . . .
H56 H 0.5162 0.1166 0.4798 0.0500 1.0000 Uiso R . . . . .
H89 H 0.6384 0.1520 0.3747 0.0500 1.0000 Uiso R . . . . .
H63 H 0.5552 0.2008 0.2540 0.0500 1.0000 Uiso R . . . . .
H64 H 0.4964 0.2772 0.2816 0.0500 1.0000 Uiso R . . . . .
H65 H 0.5431 0.3118 0.4256 0.0500 1.0000 Uiso R . . . . .
H66 H 0.6161 0.2625 0.5445 0.0500 1.0000 Uiso R . . . . .
H90 H 1.3004 0.1626 0.5963 0.0500 1.0000 Uiso R . . . . .
H73 H 1.4170 0.2200 0.5501 0.0500 1.0000 Uiso R . . . . .
H74 H 1.3909 0.3018 0.5709 0.0500 1.0000 Uiso R . . . . .
H75 H 1.2548 0.3278 0.6464 0.0500 1.0000 Uiso R . . . . .
H76 H 1.1295 0.2738 0.6864 0.0500 1.0000 Uiso R . . . . .
H82 H 1.2860 0.1795 0.8141 0.0500 1.0000 Uiso R . . . . .
H83 H 1.3735 0.1176 0.9126 0.0500 1.0000 Uiso R . . . . .
H84 H 1.3167 0.0384 0.8870 0.0500 1.0000 Uiso R . . . . .
H85 H 1.1858 0.0188 0.7657 0.0500 1.0000 Uiso R . . . . .
H86 H 1.0946 0.0795 0.6714 0.0500 1.0000 Uiso R . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 . Cu4 2_657 2.561(2) yes
I1 . Cu4 . 2.551(2) yes
I2 . Cu4 . 2.476(2) yes
Cu3 . N1 . 2.043(7) yes
Cu3 . N2 . 2.077(7) yes
Cu3 . N3 . 2.054(8) yes
Cu3 . N4 . 2.088(7) yes
Cu3 . C2 . 2.861(9) yes
Cu3 . C3 . 2.853(10) yes
Cu3 . C6 . 2.845(10) yes
Cu4 . Cu4 2_657 2.749(4) yes
N1 . C1 . 1.275(11) yes
N1 . C2 . 1.466(11) yes
N2 . C3 . 1.483(11) yes
N2 . C4 . 1.296(11) yes
N3 . C5 . 1.270(11) yes
N3 . C6 . 1.496(10) yes
N4 . C7 . 1.479(12) yes
N4 . C8 . 1.283(11) yes
C1 . C11 . 1.484(11) yes
C1 . C21 . 1.510(12) yes
C2 . C3 . 1.385(14) yes
C2 . H21 . 0.947 no
C2 . H22 . 0.951 no
C3 . H31 . 0.951 no
C3 . H32 . 0.949 no
C4 . C31 . 1.486(12) yes
C4 . C41 . 1.471(12) yes
C5 . C51 . 1.494(11) yes
C5 . C61 . 1.477(12) yes
C6 . C7 . 1.340(14) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.955 no
C7 . H71 . 0.950 no
C7 . H72 . 0.953 no
C8 . C71 . 1.503(12) yes
C8 . C81 . 1.466(12) yes
C11 . C12 . 1.354(13) yes
C11 . C16 . 1.383(12) yes
C12 . C13 . 1.375(14) yes
C12 . H12 . 0.952 no
C13 . C14 . 1.342(16) yes
C13 . H13 . 0.955 no
C14 . C15 . 1.317(17) yes
C14 . H14 . 0.950 no
C15 . C16 . 1.406(15) yes
C15 . H15 . 0.951 no
C16 . H16 . 0.951 no
C21 . C22 . 1.364(13) yes
C21 . C26 . 1.390(13) yes
C22 . C23 . 1.379(13) yes
C22 . H87 . 0.951 no
C23 . C24 . 1.383(16) yes
C23 . H23 . 0.951 no
C24 . C25 . 1.341(16) yes
C24 . H24 . 0.953 no
C25 . C26 . 1.391(13) yes
C25 . H25 . 0.950 no
C26 . H26 . 0.949 no
C31 . C32 . 1.393(12) yes
C31 . C36 . 1.374(12) yes
C32 . C33 . 1.386(16) yes
C32 . H88 . 0.949 no
C33 . C34 . 1.337(19) yes
C33 . H33 . 0.951 no
C34 . C35 . 1.358(18) yes
C34 . H34 . 0.947 no
C35 . C36 . 1.422(15) yes
C35 . H35 . 0.946 no
C36 . H36 . 0.951 no
C41 . C42 . 1.409(13) yes
C41 . C46 . 1.369(13) yes
C42 . C43 . 1.366(15) yes
C42 . H42 . 0.950 no
C43 . C44 . 1.385(17) yes
C43 . H43 . 0.954 no
C44 . C45 . 1.358(16) yes
C44 . H44 . 0.952 no
C45 . C46 . 1.390(13) yes
C45 . H45 . 0.947 no
C46 . H46 . 0.951 no
C51 . C52 . 1.397(13) yes
C51 . C56 . 1.398(13) yes
C52 . C53 . 1.372(12) yes
C52 . H52 . 0.948 no
C53 . C54 . 1.356(15) yes
C53 . H53 . 0.949 no
C54 . C55 . 1.380(16) yes
C54 . H54 . 0.949 no
C55 . C56 . 1.386(13) yes
C55 . H55 . 0.945 no
C56 . H56 . 0.949 no
C61 . C62 . 1.377(13) yes
C61 . C66 . 1.388(13) yes
C62 . C63 . 1.386(15) yes
C62 . H89 . 0.950 no
C63 . C64 . 1.339(17) yes
C63 . H63 . 0.951 no
C64 . C65 . 1.397(17) yes
C64 . H64 . 0.949 no
C65 . C66 . 1.350(14) yes
C65 . H65 . 0.949 no
C66 . H66 . 0.953 no
C71 . C72 . 1.410(11) yes
C71 . C76 . 1.397(13) yes
C72 . C73 . 1.368(14) yes
C72 . H90 . 0.951 no
C73 . C74 . 1.363(16) yes
C73 . H73 . 0.952 no
C74 . C75 . 1.374(16) yes
C74 . H74 . 0.946 no
C75 . C76 . 1.344(14) yes
C75 . H75 . 0.949 no
C76 . H76 . 0.950 no
C81 . C82 . 1.374(14) yes
C81 . C86 . 1.364(13) yes
C82 . C83 . 1.404(16) yes
C82 . H82 . 0.951 no
C83 . C84 . 1.35(2) yes
C83 . H83 . 0.955 no
C84 . C85 . 1.35(2) yes
C84 . H84 . 0.952 no
C85 . C86 . 1.361(17) yes
C85 . H85 . 0.949 no
C86 . H86 . 0.949 no
