#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101291.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_8101291
loop_
_publ_author_name
'Turpeinen, Urho'
'Klinga, Martti'
'Mutikainen, Ilpo'
'Hämäläinen, Reijo'
_publ_section_title
;
Crystal structure of tetrakis[μ-(4-chlorobenzoato-O,O')-μ₃-
(2-dimethylaminoethanolato)copper(II)]) dimethanol, 
C₄₆H₆₄Cl₄Cu₄N₄O₁₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              418
_journal_page_last               420
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C46 H64 Cl4 Cu4 N4 O14'
_chemical_formula_weight         1292.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.27(2)
_cell_angle_beta                 105.76(2)
_cell_angle_gamma                102.24(2)
_cell_formula_units_Z            2
_cell_length_a                   14.056(4)
_cell_length_b                   14.704(4)
_cell_length_c                   15.335(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2782.1(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.543
_refine_ls_R_factor_obs          0.0353
_refine_ls_wR_factor_obs         0.0809
_cod_database_code               8101291
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31377(4) 0.51659(4) 0.12943(5) 0.05078(18) Uani 1 d . . .
Cu2 Cu 0.42732(4) 0.37328(4) 0.19961(4) 0.04439(16) Uani 1 d . . .
Cu3 Cu 0.21865(4) 0.35152(4) 0.24825(4) 0.04803(17) Uani 1 d . . .
Cu4 Cu 0.15006(4) 0.30008(4) 0.02598(4) 0.04291(16) Uani 1 d . . .
Cl1 Cl 0.88066(13) 1.00452(14) 0.41675(13) 0.0976(6) Uani 1 d . . .
Cl2 Cl 0.69550(14) 0.07723(13) 0.56576(12) 0.0848(5) Uani 1 d . . .
Cl3 Cl -0.40732(11) 0.01181(12) 0.14179(13) 0.0804(5) Uani 1 d . . .
Cl4 Cl -0.06506(15) 0.33382(16) -0.53618(11) 0.0961(6) Uani 1 d . . .
O11 O 0.1822(2) 0.4344(2) 0.1198(2) 0.0430(8) Uani 1 d . . .
O12 O 0.4491(3) 0.6162(2) 0.1788(3) 0.0700(11) Uani 1 d . . .
O13 O 0.5516(3) 0.5432(3) 0.2543(3) 0.0662(10) Uani 1 d . . .
O21 O 0.3577(2) 0.4012(2) 0.0875(2) 0.0447(8) Uani 1 d . . .
O22 O 0.4900(3) 0.3215(3) 0.2971(3) 0.0585(9) Uani 1 d . . .
O23 O 0.3502(3) 0.2524(3) 0.3272(3) 0.0600(9) Uani 1 d . . .
O31 O 0.3532(2) 0.4401(2) 0.2725(2) 0.0446(8) Uani 1 d . . .
O32 O 0.0770(3) 0.2804(3) 0.2286(3) 0.0700(11) Uani 1 d . . .
O33 O 0.0012(3) 0.2639(3) 0.0742(3) 0.0643(10) Uani 1 d . . .
O41 O 0.2225(2) 0.2619(2) 0.1300(2) 0.0426(8) Uani 1 d . . .
O42 O 0.0887(3) 0.3278(3) -0.0886(2) 0.0571(9) Uani 1 d . . .
O43 O 0.2185(3) 0.4582(3) -0.0701(3) 0.0621(10) Uani 1 d . . .
N1 N 0.2469(3) 0.6269(3) 0.1398(3) 0.0559(11) Uani 1 d . . .
N2 N 0.5077(3) 0.3131(3) 0.1170(3) 0.0588(12) Uani 1 d . . .
N3 N 0.2378(3) 0.4385(3) 0.3861(3) 0.0608(12) Uani 1 d . . .
N4 N 0.1177(3) 0.1534(3) -0.0619(3) 0.0541(11) Uani 1 d . . .
C11 C 0.1063(4) 0.4842(4) 0.1175(5) 0.0640(15) Uani 1 d . . .
H11A H 0.0404 0.4394 0.0688 0.077 Uiso 1 calc R . .
H11B H 0.0973 0.5015 0.1800 0.077 Uiso 1 calc R . .
C12 C 0.1333(5) 0.5717(5) 0.0965(6) 0.102(3) Uani 1 d . . .
H12A H 0.0960 0.6154 0.1206 0.123 Uiso 1 calc R . .
H12B H 0.1110 0.5539 0.0266 0.123 Uiso 1 calc R . .
C13 C 0.2690(6) 0.6840(5) 0.0797(5) 0.088(2) Uani 1 d . . .
H13A H 0.2364 0.7355 0.0870 0.105 Uiso 1 calc R . .
H13B H 0.2422 0.6405 0.0129 0.105 Uiso 1 calc R . .
H13C H 0.3428 0.7137 0.0997 0.105 Uiso 1 calc R . .
C14 C 0.2790(6) 0.6969(5) 0.2381(5) 0.092(2) Uani 1 d . . .
H14A H 0.2451 0.7472 0.2382 0.110 Uiso 1 calc R . .
H14B H 0.3530 0.7277 0.2628 0.110 Uiso 1 calc R . .
H14C H 0.2600 0.6622 0.2784 0.110 Uiso 1 calc R . .
C15 C 0.5349(4) 0.6156(4) 0.2345(4) 0.0574(14) Uani 1 d . . .
C16 C 0.6212(4) 0.7127(4) 0.2788(4) 0.0514(13) Uani 1 d . . .
C17 C 0.7209(4) 0.7169(4) 0.3269(4) 0.0630(15) Uani 1 d . . .
H17A H 0.7347 0.6589 0.3315 0.076 Uiso 1 calc R . .
C18 C 0.8008(4) 0.8063(5) 0.3685(4) 0.0685(16) Uani 1 d . . .
H18A H 0.8682 0.8084 0.4001 0.082 Uiso 1 calc R . .
C19 C 0.7801(4) 0.8915(4) 0.3628(4) 0.0628(15) Uani 1 d . . .
C110 C 0.6825(4) 0.8895(4) 0.3161(5) 0.0752(18) Uani 1 d . . .
H11C H 0.6691 0.9481 0.3131 0.090 Uiso 1 calc R . .
C111 C 0.6031(4) 0.8003(4) 0.2732(5) 0.0739(18) Uani 1 d . . .
H11D H 0.5364 0.7989 0.2400 0.089 Uiso 1 calc R . .
C21 C 0.4139(4) 0.3967(4) 0.0237(4) 0.0647(15) Uani 1 d . . .
H21A H 0.4675 0.4601 0.0449 0.078 Uiso 1 calc R . .
H21B H 0.3674 0.3841 -0.0411 0.078 Uiso 1 calc R . .
C22 C 0.4609(7) 0.3186(8) 0.0216(6) 0.140(4) Uani 1 d . . .
H22A H 0.5142 0.3286 -0.0068 0.168 Uiso 1 calc R . .
H22B H 0.4083 0.2553 -0.0202 0.168 Uiso 1 calc R . .
C23 C 0.4934(6) 0.2070(5) 0.1006(6) 0.106(3) Uani 1 d . . .
H23A H 0.5326 0.1834 0.0618 0.127 Uiso 1 calc R . .
H23B H 0.4210 0.1697 0.0675 0.127 Uiso 1 calc R . .
H23C H 0.5174 0.1987 0.1619 0.127 Uiso 1 calc R . .
C24 C 0.6176(5) 0.3629(5) 0.1613(6) 0.099(2) Uani 1 d . . .
H24A H 0.6522 0.3330 0.1206 0.119 Uiso 1 calc R . .
H24B H 0.6427 0.3568 0.2236 0.119 Uiso 1 calc R . .
H24C H 0.6315 0.4321 0.1695 0.119 Uiso 1 calc R . .
C25 C 0.4430(4) 0.2697(4) 0.3360(4) 0.0505(13) Uani 1 d . . .
C26 C 0.5101(4) 0.2274(4) 0.3981(3) 0.0476(12) Uani 1 d . . .
C27 C 0.4764(4) 0.1906(4) 0.4618(4) 0.0569(14) Uani 1 d . . .
H27A H 0.4139 0.1958 0.4691 0.068 Uiso 1 calc R . .
C28 C 0.5339(4) 0.1464(4) 0.5148(4) 0.0635(15) Uani 1 d . . .
H28A H 0.5113 0.1229 0.5584 0.076 Uiso 1 calc R . .
C29 C 0.6245(4) 0.1377(4) 0.5025(4) 0.0584(14) Uani 1 d . . .
C210 C 0.6607(4) 0.1736(4) 0.4407(4) 0.0629(15) Uani 1 d . . .
H21C H 0.7226 0.1671 0.4330 0.075 Uiso 1 calc R . .
C211 C 0.6032(4) 0.2198(4) 0.3897(4) 0.0569(14) Uani 1 d . . .
H21D H 0.6281 0.2463 0.3489 0.068 Uiso 1 calc R . .
C31 C 0.4028(4) 0.5031(5) 0.3709(4) 0.0699(17) Uani 1 d . . .
H31A H 0.4544 0.4768 0.4024 0.084 Uiso 1 calc R . .
H31D H 0.4392 0.5685 0.3741 0.084 Uiso 1 calc R . .
C32 C 0.3379(7) 0.5129(8) 0.4202(6) 0.205(7) Uani 1 d . . .
H32A H 0.3256 0.5763 0.4249 0.246 Uiso 1 calc R . .
H32B H 0.3745 0.5181 0.4858 0.246 Uiso 1 calc R . .
C33 C 0.1587(7) 0.4886(6) 0.3894(5) 0.125(3) Uani 1 d . . .
H33A H 0.1714 0.5275 0.4556 0.151 Uiso 1 calc R . .
H33B H 0.0911 0.4396 0.3624 0.151 Uiso 1 calc R . .
H33C H 0.1616 0.5314 0.3525 0.151 Uiso 1 calc R . .
C34 C 0.2346(6) 0.3808(6) 0.4472(5) 0.101(2) Uani 1 d . . .
H34A H 0.2431 0.4232 0.5110 0.121 Uiso 1 calc R . .
H34B H 0.2896 0.3514 0.4513 0.121 Uiso 1 calc R . .
H34C H 0.1688 0.3292 0.4203 0.121 Uiso 1 calc R . .
C35 C -0.0004(4) 0.2512(4) 0.1493(4) 0.0549(13) Uani 1 d . . .
C36 C -0.1020(4) 0.1928(4) 0.1497(4) 0.0482(12) Uani 1 d . . .
C37 C -0.1891(4) 0.1534(4) 0.0653(4) 0.0530(13) Uani 1 d . . .
H37A H -0.1840 0.1643 0.0097 0.064 Uiso 1 calc R . .
C38 C -0.2827(4) 0.0984(4) 0.0628(4) 0.0558(14) Uani 1 d . . .
H38A H -0.3405 0.0722 0.0058 0.067 Uiso 1 calc R . .
C39 C -0.2901(4) 0.0826(4) 0.1445(4) 0.0521(13) Uani 1 d . . .
C310 C -0.2050(4) 0.1193(4) 0.2285(4) 0.0652(16) Uani 1 d . . .
H31B H -0.2104 0.1068 0.2835 0.078 Uiso 1 calc R . .
C311 C -0.1115(4) 0.1750(4) 0.2309(4) 0.0627(15) Uani 1 d . . .
H31C H -0.0540 0.2008 0.2881 0.075 Uiso 1 calc R . .
C41 C 0.1888(5) 0.1564(4) 0.1032(4) 0.0605(14) Uani 1 d . . .
H41A H 0.1224 0.1348 0.1109 0.073 Uiso 1 calc R . .
H41B H 0.2390 0.1361 0.1445 0.073 Uiso 1 calc R . .
C42 C 0.1786(5) 0.1108(4) 0.0008(4) 0.0776(18) Uani 1 d . . .
H42A H 0.2473 0.1213 -0.0038 0.093 Uiso 1 calc R . .
H42B H 0.1449 0.0394 -0.0217 0.093 Uiso 1 calc R . .
C43 C 0.1520(5) 0.1432(5) -0.1462(4) 0.0845(19) Uani 1 d . . .
H43A H 0.1349 0.0738 -0.1837 0.101 Uiso 1 calc R . .
H43B H 0.2259 0.1741 -0.1237 0.101 Uiso 1 calc R . .
H43C H 0.1175 0.1752 -0.1858 0.101 Uiso 1 calc R . .
C44 C 0.0057(5) 0.1017(5) -0.0987(5) 0.0830(19) Uani 1 d . . .
H44A H -0.0083 0.0338 -0.1391 0.100 Uiso 1 calc R . .
H44B H -0.0305 0.1345 -0.1360 0.100 Uiso 1 calc R . .
H44C H -0.0174 0.1027 -0.0452 0.100 Uiso 1 calc R . .
C45 C 0.1361(4) 0.3915(4) -0.1176(4) 0.0499(12) Uani 1 d . . .
C46 C 0.0809(4) 0.3787(4) -0.2215(3) 0.0473(12) Uani 1 d . . .
C47 C 0.1175(4) 0.4489(4) -0.2580(4) 0.0632(15) Uani 1 d . . .
H47A H 0.1731 0.5057 -0.2173 0.076 Uiso 1 calc R . .
C48 C 0.0724(5) 0.4357(5) -0.3542(4) 0.0697(16) Uani 1 d . . .
H48A H 0.0977 0.4831 -0.3785 0.084 Uiso 1 calc R . .
C49 C -0.0087(5) 0.3532(5) -0.4130(4) 0.0629(15) Uani 1 d . . .
C410 C -0.0484(5) 0.2824(5) -0.3797(4) 0.0687(16) Uani 1 d . . .
H41C H -0.1043 0.2260 -0.4210 0.082 Uiso 1 calc R . .
C411 C -0.0031(4) 0.2972(4) -0.2826(4) 0.0588(14) Uani 1 d . . .
H41D H -0.0304 0.2507 -0.2581 0.071 Uiso 1 calc R . .
O1 O 0.2143(4) 0.0751(3) 0.3085(4) 0.0970(15) Uani 1 d . . .
H1 H 0.2507 0.1304 0.3166 0.116 Uiso 1 calc R . .
C1 C 0.1501(6) 0.0848(6) 0.3591(5) 0.106(2) Uani 1 d . . .
H1C H 0.1904 0.1180 0.4270 0.127 Uiso 1 calc R . .
H1A H 0.1063 0.0200 0.3484 0.127 Uiso 1 calc R . .
H1B H 0.1077 0.1233 0.3380 0.127 Uiso 1 calc R . .
O2 O 0.2659(4) -0.0682(4) 0.1863(4) 0.1126(17) Uani 1 d . . .
H2 H 0.2437 -0.0257 0.2139 0.135 Uiso 1 calc R . .
C2 C 0.3708(6) -0.0329(5) 0.2174(6) 0.106(3) Uani 1 d . . .
H2C H 0.3986 -0.0253 0.2845 0.127 Uiso 1 d R . .
H2A H 0.3950 -0.0804 0.1795 0.127 Uiso 1 d R . .
H2B H 0.3947 0.0298 0.2102 0.127 Uiso 1 d 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 O11 1.925(3) . ?
Cu1 O21 1.929(3) . ?
Cu1 O12 1.938(3) . ?
Cu1 N1 2.031(4) . ?
Cu1 O31 2.715(3) . ?
Cu1 O43 2.777(4) . ?
Cu2 O21 1.932(3) . ?
Cu2 O31 1.938(3) . ?
Cu2 O22 1.949(3) . ?
Cu2 N2 2.057(4) . ?
Cu2 O13 2.485(4) . ?
Cu2 O41 2.732(3) . ?
Cu3 O31 1.927(3) . ?
Cu3 O32 1.939(3) . ?
Cu3 O41 1.942(3) . ?
Cu3 N3 2.052(4) . ?
Cu3 O11 2.586(3) . ?
Cu3 O23 2.816(4) . ?
Cu4 O42 1.930(3) . ?
Cu4 O41 1.939(3) . ?
Cu4 O11 1.962(3) . ?
Cu4 N4 2.074(4) . ?
Cu4 O21 2.738(3) . ?
Cu4 O33 2.407(4) . ?
Cl1 C19 1.745(5) . ?
Cl2 C29 1.750(5) . ?
Cl3 C39 1.736(5) . ?
Cl4 C49 1.751(5) . ?
O11 C11 1.415(5) . ?
O12 C15 1.278(6) . ?
O13 C15 1.236(6) . ?
O21 C21 1.412(6) . ?
O22 C25 1.274(6) . ?
O23 C25 1.236(6) . ?
O31 C31 1.412(6) . ?
O32 C35 1.280(6) . ?
O33 C35 1.223(6) . ?
O41 C41 1.422(5) . ?
O42 C45 1.283(6) . ?
O43 C45 1.222(6) . ?
N1 C14 1.449(7) . ?
N1 C13 1.459(7) . ?
N1 C12 1.491(7) . ?
N2 C24 1.434(7) . ?
N2 C22 1.465(8) . ?
N2 C23 1.469(8) . ?
N3 C32 1.441(8) . ?
N3 C34 1.433(8) . ?
N3 C33 1.462(8) . ?
N4 C44 1.463(7) . ?
N4 C42 1.473(7) . ?
N4 C43 1.478(7) . ?
C11 C12 1.412(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.499(7) . ?
C16 C17 1.374(7) . ?
C16 C111 1.386(7) . ?
C17 C18 1.383(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.365(8) . ?
C18 H18A 0.9300 . ?
C19 C110 1.355(8) . ?
C110 C111 1.376(7) . ?
C110 H11C 0.9300 . ?
C111 H11D 0.9300 . ?
C21 C22 1.438(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.508(7) . ?
C26 C211 1.374(7) . ?
C26 C27 1.383(7) . ?
C27 C28 1.378(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(8) . ?
C28 H28A 0.9300 . ?
C29 C210 1.366(7) . ?
C210 C211 1.383(7) . ?
C210 H21C 0.9300 . ?
C211 H21D 0.9300 . ?
C31 C32 1.340(9) . ?
C31 H31A 0.9700 . ?
C31 H31D 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.504(7) . ?
C36 C311 1.377(7) . ?
C36 C37 1.388(7) . ?
C37 C38 1.374(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.363(7) . ?
C38 H38A 0.9300 . ?
C39 C310 1.372(7) . ?
C310 C311 1.379(7) . ?
C310 H31B 0.9300 . ?
C311 H31C 0.9300 . ?
C41 C42 1.478(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.509(7) . ?
C46 C411 1.370(7) . ?
C46 C47 1.378(7) . ?
C47 C48 1.376(7) . ?
C47 H47A 0.9300 . ?
C48 C49 1.351(8) . ?
C48 H48A 0.9300 . ?
C49 C410 1.365(8) . ?
C410 C411 1.384(7) . ?
C410 H41C 0.9300 . ?
C411 H41D 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O1 C1 1.347(7) . ?
O1 H1 0.8200 . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
O2 C2 1.351(8) . ?
O2 H2 0.8200 . ?
C2 H2C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9601 . ?
