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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062026.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_4062026
loop_
_publ_author_name
'Kronenburg, Claudia M.P.'
'Jastrzebski, Johann T.B.H.'
'Lutz, Martin'
'Spek, Anthony L.'
'van Koten, Gerard'
_publ_section_title
;
The Presence of [Ar₂Cu]⁻ and [(RCC)₂Cu]⁻ Homocuprate Moieties
in the Neutral Mixed Cuprate [Cu₂Li₂(CCR)₂Ar₂]
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C42 H52 Cu2 Li2 N4'
_chemical_formula_sum            'C42 H52 Cu2 Li2 N4'
_chemical_formula_weight         753.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.7242(7)
_cell_angle_beta                 103.7379(6)
_cell_angle_gamma                114.7861(7)
_cell_formula_units_Z            2
_cell_length_a                   12.7340(2)
_cell_length_b                   12.8276(1)
_cell_length_c                   14.2614(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1980.83(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.264
_cod_database_code               4062026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
_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 0.53816(2) 0.35265(2) 0.309491(19) 0.02221(7) Uani 1 1 d . A .
Cu2 Cu 0.40017(2) 0.15782(2) 0.15611(2) 0.02597(8) Uani 1 1 d . A .
Li1 Li 0.3028(3) 0.2915(3) 0.2202(3) 0.0276(8) Uani 1 1 d . A .
Li2 Li 0.6397(3) 0.2132(3) 0.2501(3) 0.0280(8) Uani 1 1 d . . .
N11 N 0.28909(17) 0.41042(16) 0.32121(14) 0.0280(4) Uani 1 1 d . A .
N12 N 0.15356(17) 0.27820(17) 0.11391(14) 0.0315(4) Uani 1 1 d . . .
C11 C 0.50673(18) 0.46320(18) 0.24280(16) 0.0229(4) Uani 1 1 d . . .
C12 C 0.46865(19) 0.54364(18) 0.28299(15) 0.0235(4) Uani 1 1 d . A .
C13 C 0.4776(2) 0.64144(19) 0.24612(18) 0.0302(5) Uani 1 1 d . . .
H13 H 0.4526 0.6942 0.2754 0.036 Uiso 1 1 calc R A .
C14 C 0.5225(2) 0.6625(2) 0.16753(18) 0.0333(5) Uani 1 1 d . A .
H14 H 0.5280 0.7290 0.1427 0.040 Uiso 1 1 calc R . .
C15 C 0.5593(2) 0.5859(2) 0.12557(17) 0.0322(5) Uani 1 1 d . . .
H15 H 0.5905 0.5998 0.0716 0.039 Uiso 1 1 calc R A .
C16 C 0.5509(2) 0.48837(19) 0.16228(17) 0.0277(5) Uani 1 1 d . A .
H16 H 0.5760 0.4364 0.1317 0.033 Uiso 1 1 calc R . .
C17 C 0.4113(2) 0.51799(19) 0.36387(16) 0.0269(5) Uani 1 1 d . . .
H17A H 0.4649 0.5045 0.4182 0.032 Uiso 1 1 calc R A .
H17B H 0.4022 0.5872 0.3926 0.032 Uiso 1 1 calc R . .
C18 C 0.2478(3) 0.3643(2) 0.4006(2) 0.0457(7) Uani 1 1 d . . .
H18A H 0.1673 0.2939 0.3713 0.069 Uiso 1 1 calc R A .
H18B H 0.2420 0.4255 0.4449 0.069 Uiso 1 1 calc R . .
H18C H 0.3064 0.3423 0.4391 0.069 Uiso 1 1 calc R . .
C19 C 0.1995(2) 0.4389(2) 0.2554(2) 0.0372(6) Uani 1 1 d . . .
H19A H 0.1612 0.4701 0.2966 0.045 Uiso 1 1 calc R A .
H19B H 0.2435 0.5017 0.2251 0.045 Uiso 1 1 calc R . .
C110 C 0.1016(2) 0.3314(2) 0.1739(2) 0.0403(6) Uani 1 1 d . A .
H11A H 0.0519 0.2718 0.2040 0.048 Uiso 1 1 calc R . .
H11B H 0.0469 0.3545 0.1301 0.048 Uiso 1 1 calc R . .
C111 C 0.0575(3) 0.1567(2) 0.0544(2) 0.0538(8) Uani 1 1 d . . .
H11C H 0.0242 0.1106 0.0993 0.081 Uiso 1 1 calc R . .
H11D H 0.0931 0.1173 0.0182 0.081 Uiso 1 1 calc R . .
H11E H -0.0082 0.1619 0.0064 0.081 Uiso 1 1 calc R . .
C112 C 0.2005(2) 0.3449(2) 0.04455(18) 0.0369(5) Uani 1 1 d . . .
H11F H 0.1334 0.3481 -0.0035 0.055 Uiso 1 1 calc R . .
H11G H 0.2360 0.3051 0.0085 0.055 Uiso 1 1 calc R . .
H11H H 0.2636 0.4260 0.0822 0.055 Uiso 1 1 calc R . .
N21 N 0.81819(16) 0.34562(16) 0.33185(14) 0.0292(4) Uani 1 1 d . A .
N22 N 0.70313(17) 0.08664(16) 0.25327(14) 0.0302(4) Uani 1 1 d D A .
C21 C 0.59167(18) 0.27378(17) 0.40194(15) 0.0221(4) Uani 1 1 d . A .
C22 C 0.71545(19) 0.31770(18) 0.45951(15) 0.0242(4) Uani 1 1 d . . .
C23 C 0.7499(2) 0.2815(2) 0.54447(17) 0.0316(5) Uani 1 1 d . A .
H23 H 0.8342 0.3137 0.5817 0.038 Uiso 1 1 calc R . .
C24 C 0.6619(2) 0.1985(2) 0.57504(17) 0.0344(5) Uani 1 1 d . . .
H24 H 0.6853 0.1740 0.6331 0.041 Uiso 1 1 calc R A .
C25 C 0.5402(2) 0.1523(2) 0.51964(17) 0.0313(5) Uani 1 1 d . A .
H25 H 0.4790 0.0953 0.5394 0.038 Uiso 1 1 calc R . .
C26 C 0.5068(2) 0.18857(19) 0.43561(17) 0.0275(5) Uani 1 1 d . . .
H26 H 0.4223 0.1543 0.3985 0.033 Uiso 1 1 calc R A .
C27 C 0.8123(2) 0.40506(19) 0.42532(16) 0.0282(5) Uani 1 1 d . A .
H27A H 0.7933 0.4706 0.4140 0.034 Uiso 1 1 calc R . .
H27B H 0.8929 0.4399 0.4783 0.034 Uiso 1 1 calc R . .
C28 C 0.8765(3) 0.4329(2) 0.2806(2) 0.0494(7) Uani 1 1 d . . .
H28A H 0.8295 0.4757 0.2643 0.074 Uiso 1 1 calc R A .
H28B H 0.8795 0.3921 0.2188 0.074 Uiso 1 1 calc R . .
H28C H 0.9599 0.4895 0.3243 0.074 Uiso 1 1 calc R . .
C29 C 0.8825(2) 0.2737(3) 0.3552(2) 0.0515(8) Uani 1 1 d D . .
H29A H 0.9707 0.3232 0.3662 0.062 Uiso 0.828(8) 1 calc PR A 1
H29B H 0.8746 0.2529 0.4185 0.062 Uiso 0.828(8) 1 calc PR A 1
H29C H 0.9388 0.2864 0.3155 0.062 Uiso 0.172(8) 1 calc PR A 2
H29D H 0.9338 0.3069 0.4266 0.062 Uiso 0.172(8) 1 calc PR A 2
C210 C 0.8368(2) 0.1644(3) 0.2776(3) 0.0369(10) Uani 0.828(8) 1 d PD A 1
H21A H 0.8812 0.1201 0.3002 0.044 Uiso 0.828(8) 1 calc PR A 1
H21B H 0.8533 0.1850 0.2163 0.044 Uiso 0.828(8) 1 calc PR A 1
C211 C 0.6650(3) 0.0022(3) 0.1557(2) 0.0498(7) Uani 1 1 d . . .
H21C H 0.7070 -0.0466 0.1625 0.075 Uiso 1 1 calc R A .
H21D H 0.6862 0.0465 0.1064 0.075 Uiso 1 1 calc R . .
H21E H 0.5763 -0.0495 0.1333 0.075 Uiso 1 1 calc R . .
C212 C 0.6705(3) 0.0185(3) 0.3245(2) 0.0564(8) Uani 1 1 d . . .
H21F H 0.7124 -0.0305 0.3303 0.085 Uiso 1 1 calc R A .
H21G H 0.5818 -0.0330 0.3013 0.085 Uiso 1 1 calc R . .
H21H H 0.6954 0.0731 0.3900 0.085 Uiso 1 1 calc R . .
C213 C 0.8151(8) 0.1543(7) 0.3393(7) 0.030(4) Uani 0.172(8) 1 d PDU A 2
H21I H 0.7926 0.1410 0.4001 0.035 Uiso 0.172(8) 1 calc PR A 2
H21J H 0.8695 0.1185 0.3342 0.035 Uiso 0.172(8) 1 calc PR A 2
C31 C 0.2693(2) 0.10497(19) 0.20630(17) 0.0277(5) Uani 1 1 d . . .
C32 C 0.19087(19) 0.05818(19) 0.24402(17) 0.0270(5) Uani 1 1 d . A .
C33 C 0.0998(2) -0.00978(19) 0.28560(18) 0.0289(5) Uani 1 1 d . . .
C34 C -0.0231(2) -0.0761(2) 0.22813(19) 0.0368(6) Uani 1 1 d . A .
H34 H -0.0487 -0.0717 0.1612 0.044 Uiso 1 1 calc R . .
C35 C -0.1092(2) -0.1486(2) 0.2659(2) 0.0390(6) Uani 1 1 d . . .
H35 H -0.1923 -0.1929 0.2243 0.047 Uiso 1 1 calc R A .
C36 C -0.0771(2) -0.1578(3) 0.3617(2) 0.0478(7) Uani 1 1 d . A .
C37 C 0.0445(3) -0.0900(4) 0.4197(3) 0.0864(14) Uani 1 1 d . . .
H37 H 0.0692 -0.0937 0.4869 0.104 Uiso 1 1 calc R A .
C38 C 0.1316(3) -0.0171(3) 0.3832(2) 0.0676(10) Uani 1 1 d . A .
H38 H 0.2143 0.0285 0.4256 0.081 Uiso 1 1 calc R . .
C39 C -0.1710(3) -0.2385(3) 0.4021(3) 0.0742(11) Uani 1 1 d . . .
H39A H -0.2465 -0.2920 0.3466 0.111 Uiso 1 1 calc R A .
H39B H -0.1884 -0.1903 0.4494 0.111 Uiso 1 1 calc R . .
H39C H -0.1391 -0.2856 0.4364 0.111 Uiso 1 1 calc R . .
C41 C 0.5230(2) 0.19168(19) 0.09738(16) 0.0262(4) Uani 1 1 d . A .
C42 C 0.60041(19) 0.21759(18) 0.05613(16) 0.0246(4) Uani 1 1 d . A .
C43 C 0.68525(19) 0.24626(18) 0.00063(16) 0.0238(4) Uani 1 1 d . . .
C44 C 0.6931(2) 0.15754(19) -0.06105(17) 0.0292(5) Uani 1 1 d . A .
H44 H 0.6444 0.0764 -0.0642 0.035 Uiso 1 1 calc R . .
C45 C 0.7704(2) 0.1854(2) -0.11768(17) 0.0308(5) Uani 1 1 d . . .
H45 H 0.7732 0.1231 -0.1595 0.037 Uiso 1 1 calc R A .
C46 C 0.84402(19) 0.3028(2) -0.11465(16) 0.0261(4) Uani 1 1 d . A .
C47 C 0.8373(2) 0.3914(2) -0.05273(17) 0.0287(5) Uani 1 1 d . . .
H47 H 0.8874 0.4724 -0.0490 0.034 Uiso 1 1 calc R A .
C48 C 0.7595(2) 0.36470(19) 0.00390(17) 0.0279(5) Uani 1 1 d . A .
H48 H 0.7565 0.4273 0.0452 0.034 Uiso 1 1 calc R . .
C49 C 0.9266(2) 0.3339(2) -0.17824(18) 0.0341(5) Uani 1 1 d . . .
H49A H 0.8883 0.3534 -0.2367 0.051 Uiso 1 1 calc R A .
H49B H 0.9393 0.2658 -0.2005 0.051 Uiso 1 1 calc R . .
H49C H 1.0055 0.4027 -0.1387 0.051 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
Cu1 C11 1.932(2) . ?
Cu1 C21 1.933(2) . ?
Cu1 Cu2 2.6723(4) . ?
Cu1 Li1 2.678(4) . ?
Cu1 Li2 2.764(4) . ?
Cu2 C41 1.868(2) . ?
Cu2 C31 1.871(2) . ?
Cu2 Li1 2.686(4) . ?
Cu2 Li2 2.755(4) . ?
Li1 N11 2.045(4) . ?
Li1 N12 2.056(4) . ?
Li1 C31 2.219(4) . ?
Li1 C11 2.513(4) . ?
Li1 C110 2.765(4) . ?
Li1 C19 2.774(4) . ?
Li2 N21 2.094(4) . ?
Li2 N22 2.096(4) . ?
Li2 C41 2.233(4) . ?
Li2 C21 2.498(4) . ?
Li2 C42 2.705(4) . ?
Li2 C213 2.738(11) . ?
Li2 C210 2.785(5) . ?
N11 C18 1.453(3) . ?
N11 C17 1.490(3) . ?
N11 C19 1.499(3) . ?
N12 C110 1.458(3) . ?
N12 C112 1.465(3) . ?
N12 C111 1.482(3) . ?
C11 C16 1.412(3) . ?
C11 C12 1.422(3) . ?
C12 C13 1.396(3) . ?
C12 C17 1.507(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C110 1.499(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
N21 C28 1.455(3) . ?
N21 C27 1.478(3) . ?
N21 C29 1.490(3) . ?
N22 C212 1.450(3) . ?
N22 C213 1.461(8) . ?
N22 C211 1.476(3) . ?
N22 C210 1.488(3) . ?
C21 C26 1.411(3) . ?
C21 C22 1.412(3) . ?
C22 C23 1.395(3) . ?
C22 C27 1.513(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C213 1.358(9) . ?
C29 C210 1.457(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C31 C32 1.219(3) . ?
C32 C33 1.440(3) . ?
C33 C38 1.381(4) . ?
C33 C34 1.390(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(4) . ?
C36 C39 1.511(4) . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.217(3) . ?
C42 C43 1.442(3) . ?
C43 C44 1.395(3) . ?
C43 C48 1.400(3) . ?
C44 C45 1.382(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 C49 1.512(3) . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
