#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101372.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_8101372
loop_
_publ_author_name
'Lemoine, Pascale'
'Mazurier, Alain'
'Billy, Isabelle'
'Nguyen-Huy, Dung'
'Viossat, Bernard'
_publ_section_title
;
Crystal structure of bis[(μ-O,O'-diisopropylsalicylato)(2,2'-bipyridyl)
copper(II)]--bis(diisopropylsalicylic acid), C₇₂H₈₄Cu₂N₄O₁₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              523
_journal_page_last               525
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C72 H84 Cu2 N4 O12'
_chemical_formula_weight         1324.52
_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                99.95(1)
_cell_angle_beta                 93.57(1)
_cell_angle_gamma                105.07(1)
_cell_formula_units_Z            1
_cell_length_a                   10.197(1)
_cell_length_b                   11.819(4)
_cell_length_c                   14.786(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1684.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      1.28(2)
_cod_database_code               8101372
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.45025(3) 0.10655(4) 0.47151(3) 0.05237(17) Uani 1 2 i d . . .
N1 N 0.3761(2) 0.2445(2) 0.51745(17) 0.0566(6) Uani 1 2 i d . . .
C2 C 0.4485(3) 0.3519(3) 0.5630(2) 0.0680(8) Uani 1 2 i d . . .
H2 H 0.5428 0.3671 0.5747 0.080(3) Uiso 1 2 i calc R . .
C3 C 0.3890(3) 0.4410(3) 0.5933(3) 0.0772(9) Uani 1 2 i d . . .
H3 H 0.4426 0.5155 0.6247 0.080(3) Uiso 1 2 i calc R . .
C4 C 0.2484(3) 0.4192(3) 0.5768(3) 0.0740(9) Uani 1 2 i d . . .
H4 H 0.2059 0.4778 0.5981 0.080(3) Uiso 1 2 i calc R . .
C5 C 0.1739(3) 0.3098(3) 0.5288(2) 0.0667(8) Uani 1 2 i d . . .
H5 H 0.0796 0.2934 0.5163 0.080(3) Uiso 1 2 i calc R . .
C6 C 0.0339(3) 0.0687(3) 0.4075(2) 0.0644(8) Uani 1 2 i d . . .
H6 H -0.0194 0.1219 0.4154 0.080(3) Uiso 1 2 i calc R . .
C7 C -0.0211(3) -0.0454(3) 0.3583(2) 0.0711(8) Uani 1 2 i d . . .
H7 H -0.1117 -0.0699 0.3321 0.080(3) Uiso 1 2 i calc R . .
C8 C 0.0586(3) -0.1230(3) 0.3482(2) 0.0686(8) Uani 1 2 i d . . .
H8 H 0.0223 -0.2013 0.3164 0.080(3) Uiso 1 2 i calc R . .
C9 C 0.1946(3) -0.0828(3) 0.3861(2) 0.0627(7) Uani 1 2 i d . . .
H9 H 0.2484 -0.1357 0.3793 0.080(3) Uiso 1 2 i calc R . .
N10 N 0.2503(2) 0.0286(2) 0.43171(16) 0.0539(5) Uani 1 2 i d . . .
C11 C 0.1698(3) 0.1044(3) 0.44523(19) 0.0540(6) Uani 1 2 i d . . .
C12 C 0.2388(3) 0.2232(3) 0.4986(2) 0.0548(6) Uani 1 2 i d . . .
O21 O 0.63125(18) 0.21230(19) 0.48907(14) 0.0626(5) Uani 1 2 i d . . .
C21 C 0.7244(3) 0.2082(3) 0.4353(2) 0.0577(7) Uani 1 2 i d . . .
O22 O 0.8383(2) 0.2858(2) 0.45351(15) 0.0694(6) Uani 1 2 i d . . .
C22 C 0.6997(3) 0.1127(3) 0.35144(19) 0.0556(7) Uani 1 2 i d . . .
C23 C 0.5974(2) 0.0035(3) 0.34120(18) 0.0532(6) Uani 1 2 i d . . .
O23 O 0.51337(17) -0.02062(17) 0.40575(12) 0.0534(4) Uani 1 2 i d . . .
C24 C 0.5826(3) -0.0827(3) 0.2601(2) 0.0626(7) Uani 1 2 i d . . .
C25 C 0.6646(3) -0.0550(3) 0.1907(2) 0.0711(8) Uani 1 2 i d . . .
H25 H 0.6530 -0.1121 0.1368 0.080(3) Uiso 1 2 i calc R . .
C26 C 0.7618(3) 0.0523(4) 0.1976(2) 0.0728(9) Uani 1 2 i d . . .
C27 C 0.7803(3) 0.1349(3) 0.2794(2) 0.0656(8) Uani 1 2 i d . . .
H27 H 0.8478 0.2070 0.2868 0.080(3) Uiso 1 2 i calc R . .
C28 C 0.8439(4) 0.0769(5) 0.1170(3) 0.0992(14) Uani 1 2 i d . . .
H28 H 0.9221 0.1652 0.1435 0.080(3) Uiso 1 2 i d . . .
C29 C 0.7937(7) 0.1396(9) 0.0595(4) 0.221(5) Uani 1 2 i d . . .
H291 H 0.6962 0.1214 0.0587 0.162(5) Uiso 1 2 i calc R . .
H292 H 0.8163 0.1173 -0.0019 0.162(5) Uiso 1 2 i calc R . .
H293 H 0.8336 0.2237 0.0816 0.162(5) Uiso 1 2 i calc R . .
C30 C 0.9844(5) 0.0795(6) 0.1353(4) 0.1258(19) Uani 1 2 i d . . .
H301 H 0.9914 0.0240 0.1745 0.162(5) Uiso 1 2 i calc R . .
H302 H 1.0361 0.1585 0.1655 0.162(5) Uiso 1 2 i calc R . .
H303 H 1.0196 0.0576 0.0781 0.162(5) Uiso 1 2 i calc R . .
C31 C 0.4744(4) -0.2011(3) 0.2462(2) 0.0701(8) Uani 1 2 i d . . .
H31 H 0.4461 -0.2120 0.3070 0.080(3) Uiso 1 2 i calc R . .
C32 C 0.3477(4) -0.2000(4) 0.1852(3) 0.0923(11) Uani 1 2 i d . . .
H321 H 0.3148 -0.1338 0.2115 0.162(5) Uiso 1 2 i calc R . .
H322 H 0.2776 -0.2733 0.1816 0.162(5) Uiso 1 2 i calc R . .
H323 H 0.3713 -0.1920 0.1243 0.162(5) Uiso 1 2 i calc R . .
C33 C 0.5267(5) -0.3082(4) 0.2067(3) 0.1053(14) Uani 1 2 i d . . .
H331 H 0.6057 -0.3080 0.2457 0.162(5) Uiso 1 2 i calc R . .
H332 H 0.5508 -0.3024 0.1456 0.162(5) Uiso 1 2 i calc R . .
H333 H 0.4563 -0.3810 0.2042 0.162(5) Uiso 1 2 i calc R . .
O41 O 0.1799(2) 0.5442(2) 0.41950(17) 0.0774(6) Uani 1 2 i d . . .
H41 H 0.1477 0.5872 0.4561 0.080(3) Uiso 1 2 i calc R . .
C41 C 0.1269(3) 0.5378(3) 0.3359(2) 0.0692(8) Uani 1 2 i d . . .
O42 O 0.0443(3) 0.5935(3) 0.3197(2) 0.0966(8) Uani 1 2 i d . . .
C42 C 0.1749(3) 0.4634(3) 0.2626(2) 0.0678(8) Uani 1 2 i d . . .
O43 O 0.0474(3) 0.5242(3) 0.1489(2) 0.0787(9) Uani 0.75 2 i d P . .
H431 H 0.0341 0.5538 0.2073 0.080(3) Uiso 0.75 2 i d P . .
C43 C 0.1370(3) 0.4625(3) 0.1703(2) 0.0695(8) Uani 1 2 i d . . .
H432 H 0.0756 0.5048 0.1565 0.080(3) Uiso 0.25 2 i d P . .
C44 C 0.1897(4) 0.4007(3) 0.0983(2) 0.0734(9) Uani 1 2 i d . . .
C45 C 0.2798(4) 0.3385(3) 0.1231(3) 0.0767(9) Uani 1 2 i d . . .
H45 H 0.3159 0.2967 0.0764 0.080(3) Uiso 1 2 i calc R . .
C46 C 0.3189(3) 0.3354(3) 0.2142(3) 0.0735(9) Uani 1 2 i d . . .
C47 C 0.2660(3) 0.3976(3) 0.2827(3) 0.0676(8) Uani 1 2 i d . . .
H471 H 0.2910 0.3965 0.3451 0.080(3) Uiso 0.75 2 i d P . .
O47 O 0.3006(13) 0.3822(13) 0.3536(9) 0.111(4) Uani 0.25 2 i d P . .
H472 H 0.2644 0.4232 0.3933 0.080(3) Uiso 0.25 2 i d P . .
C48 C 0.4193(4) 0.2650(3) 0.2367(3) 0.0839(10) Uani 1 2 i d . . .
H48 H 0.4416 0.2836 0.3040 0.080(3) Uiso 1 2 i calc R . .
C49 C 0.3566(6) 0.1345(4) 0.2104(4) 0.1241(18) Uani 1 2 i d . . .
H491 H 0.4221 0.0935 0.2260 0.162(5) Uiso 1 2 i calc R . .
H492 H 0.3289 0.1130 0.1450 0.162(5) Uiso 1 2 i calc R . .
H493 H 0.2783 0.1123 0.2430 0.162(5) Uiso 1 2 i calc R . .
C50 C 0.5522(5) 0.3076(5) 0.1956(4) 0.129(2) Uani 1 2 i d . . .
H501 H 0.5881 0.3925 0.2158 0.162(5) Uiso 1 2 i calc R . .
H502 H 0.5353 0.2885 0.1294 0.162(5) Uiso 1 2 i calc R . .
H503 H 0.6172 0.2686 0.2158 0.162(5) Uiso 1 2 i calc R . .
C51 C 0.1517(4) 0.4073(3) 0.0004(3) 0.0847(10) Uani 1 2 i d . . .
H51 H 0.0643 0.4273 -0.0020 0.080(3) Uiso 1 2 i calc R . .
C52 C 0.2561(7) 0.5079(5) -0.0288(4) 0.148(2) Uani 1 2 i d . . .
H521 H 0.2675 0.5809 0.0149 0.162(5) Uiso 1 2 i calc R . .
H522 H 0.2249 0.5173 -0.0889 0.162(5) Uiso 1 2 i calc R . .
H523 H 0.3421 0.4889 -0.0309 0.162(5) Uiso 1 2 i calc R . .
C53 C 0.1327(5) 0.2922(5) -0.0689(3) 0.1122(15) Uani 1 2 i d . . .
H531 H 0.1075 0.3037 -0.1295 0.162(5) Uiso 1 2 i calc R . .
H532 H 0.0620 0.2301 -0.0527 0.162(5) Uiso 1 2 i calc R . .
H533 H 0.2167 0.2697 -0.0682 0.162(5) Uiso 1 2 i 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 O21 1.914(2) . yes
Cu O23 1.9222(18) . yes
Cu N1 2.003(2) . yes
Cu N10 2.010(2) . yes
Cu O23 2.2829(17) 2_656 yes
N1 C2 1.328(4) . no
N1 C12 1.358(3) . no
C2 C3 1.372(4) . no
C3 C4 1.388(5) . no
C4 C5 1.362(5) . no
C5 C12 1.385(4) . no
C6 C7 1.370(5) . no
C6 C11 1.388(4) . no
C7 C8 1.371(4) . no
C8 C9 1.389(4) . no
C9 N10 1.330(4) . no
N10 C11 1.362(3) . no
C11 C12 1.458(4) . no
O21 C21 1.282(3) . no
C21 O22 1.259(4) . no
C21 C22 1.485(4) . no
C22 C27 1.404(4) . no
C22 C23 1.410(4) . no
C23 O23 1.340(3) . no
C23 C24 1.404(4) . no
O23 Cu 2.2830(17) 2_656 yes
C24 C25 1.394(4) . no
C24 C31 1.513(5) . no
C25 C26 1.375(5) . no
C26 C27 1.386(5) . no
C26 C28 1.524(4) . no
C28 C29 1.376(7) . no
C28 C30 1.432(6) . no
C31 C32 1.533(5) . no
C31 C33 1.536(5) . no
O41 C41 1.299(4) . no
C41 O42 1.232(4) . no
C41 C42 1.466(5) . no
C42 C43 1.393(5) . no
C42 C47 1.407(4) . no
O43 C43 1.362(4) . no
C43 C44 1.401(5) . no
C44 C45 1.386(4) . no
C44 C51 1.495(5) . no
C45 C46 1.390(5) . no
C46 C47 1.368(5) . no
C46 C48 1.532(4) . no
C47 O47 1.144(13) . no
C48 C49 1.479(6) . no
C48 C50 1.521(6) . no
C51 C53 1.515(6) . no
C51 C52 1.520(6) . no
