#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200770.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_2200770
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m475
_journal_page_last  m477
_publ_section_title
;
The unexpected fixation of CO~2~ employing a Cu^I^Br(bpy)~2~ complex
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Guido Kickelbick'
_chemical_formula_moiety  '(C40 H32 Cu2 N8 CO3 2+),2(Br 1-),2(H3CCN),H2 O'
_chemical_formula_sum  'C45 H38 Br2 Cu2 N10 O4'
_chemical_formula_iupac  '[Cu2 (C10 H8 N2)4 (C O3)] Br2, 2CH3 CN, H2 O'
_chemical_formula_weight  1071.77
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.0977(2)
_cell_length_b  23.7744(2)
_cell_length_c  17.10240(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.3470(10)
_cell_angle_gamma  90.00
_cell_volume  4499.34(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.579
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1  .84485(7)  .81670(3)  .43039(4)  .0327(3) Uani d . 1 . . Cu
  N1  .8511(5)  .8820(2)  .3537(3)  .0373(15) Uani d . 1 . . N
  Br1  .07263(10)  .43466(4)  .62217(5)  .0731(3) Uani d . 1 . . Br
  Cu2  .50038(7)  .70377(3)  .26131(4)  .0301(2) Uani d . 1 . . Cu
  Br2  .42833(8)  .95427(3)  .28040(5)  .0572(3) Uani d . 1 . . Br
  C2  .7538(7)  .9085(3)  .3216(4)  .045(2) Uani d . 1 . . C
  H2A  .6785  .8965  .3354  .054 Uiso calc R 1 . . H
  C3  .7570(8)  .9527(3)  .2692(4)  .057(2) Uani d . 1 . . C
  H3A  .6869  .9698  .2476  .068 Uiso calc R 1 . . H
  C4  .8708(9)  .9700(4)  .2508(5)  .058(2) Uani d . 1 . . C
  H4A  .8781 1.0001  .2167  .069 Uiso calc R 1 . . H
  C5  .9723(8)  .9434(3)  .2822(4)  .050(2) Uani d . 1 . . C
  H5A 1.0482  .9548  .2689  .060 Uiso calc R 1 . . H
  C6  .9611(7)  .8986(3)  .3347(4)  .0391(19) Uani d . 1 . . C
  C7 1.0651(6)  .8670(3)  .3699(4)  .0398(19) Uani d . 1 . . C
  C8 1.1848(7)  .8767(4)  .3530(5)  .055(2) Uani d . 1 . . C
  H8A 1.2029  .9054  .3190  .066 Uiso calc R 1 . . H
  C9 1.2747(8)  .8437(4)  .3868(5)  .065(3) Uani d . 1 . . C
  H9A 1.3541  .8491  .3746  .078 Uiso calc R 1 . . H
  C10 1.2479(7)  .8021(4)  .4390(5)  .062(2) Uani d . 1 . . C
  H10A 1.3082  .7795  .4630  .074 Uiso calc R 1 . . H
  C11 1.1276(7)  .7952(4)  .4544(5)  .052(2) Uani d . 1 . . C
  H11A 1.1084  .7675  .4898  .062 Uiso calc R 1 . . H
  N12 1.0396(5)  .8262(3)  .4212(3)  .0408(15) Uani d . 1 . . N
  N13  .8303(5)  .8658(2)  .5267(3)  .0359(14) Uani d . 1 . . N
  C14  .8255(7)  .9219(3)  .5293(4)  .049(2) Uani d . 1 . . C
  H14A  .8327  .9418  .4831  .059 Uiso calc R 1 . . H
  C15  .8104(8)  .9519(3)  .5972(5)  .061(2) Uani d . 1 . . C
  H15A  .8065  .9910  .5965  .073 Uiso calc R 1 . . H
  C16  .8015(8)  .9228(3)  .6649(5)  .057(2) Uani d . 1 . . C
  H16A  .7904  .9417  .7113  .068 Uiso calc R 1 . . H
  C17  .8091(6)  .8647(3)  .6641(4)  .0412(19) Uani d . 1 . . C
  H17A  .8043  .8445  .7103  .049 Uiso calc R 1 . . H
  C18  .8238(6)  .8370(3)  .5948(4)  .0324(17) Uani d . 1 . . C
  C19  .8327(6)  .7752(3)  .5868(4)  .0312(17) Uani d . 1 . . C
  C20  .8314(6)  .7380(3)  .6490(4)  .0377(18) Uani d . 1 . . C
  H20A  .8229  .7512  .6995  .045 Uiso calc R 1 . . H
  C21  .8426(7)  .6817(3)  .6355(4)  .045(2) Uani d . 1 . . C
  H21A  .8418  .6563  .6769  .054 Uiso calc R 1 . . H
  C22  .8550(7)  .6626(3)  .5608(4)  .046(2) Uani d . 1 . . C
  H22A  .8644  .6245  .5510  .055 Uiso calc R 1 . . H
  C23  .8531(6)  .7014(3)  .5008(4)  .0374(18) Uani d . 1 . . C
  H23A  .8594  .6885  .4499  .045 Uiso calc R 1 . . H
  N24  .8425(4)  .7565(2)  .5128(3)  .0301(13) Uani d . 1 . . N
  N25  .3203(5)  .7086(3)  .2758(3)  .0427(16) Uani d . 1 . . N
  C26  .2440(7)  .7463(4)  .2430(5)  .056(2) Uani d . 1 . . C
  H26A  .2735  .7735  .2104  .067 Uiso calc R 1 . . H
  C27  .1211(8)  .7467(5)  .2557(6)  .078(3) Uani d . 1 . . C
  H27A  .0692  .7734  .2320  .094 Uiso calc R 1 . . H
  C28  .0797(8)  .7065(5)  .3042(6)  .079(3) Uani d . 1 . . C
  H28A  -.0016  .7057  .3139  .095 Uiso calc R 1 . . H
  C29  .1588(8)  .6669(4)  .3390(5)  .068(3) Uani d . 1 . . C
  H29A  .1311  .6399  .3726  .081 Uiso calc R 1 . . H
  C30  .2791(7)  .6682(4)  .3230(4)  .048(2) Uani d . 1 . . C
  C31  .3712(7)  .6273(3)  .3524(4)  .042(2) Uani d . 1 . . C
  C32  .3460(9)  .5777(4)  .3906(5)  .065(3) Uani d . 1 . . C
  H32A  .2676  .5699  .4032  .078 Uiso calc R 1 . . H
  C33  .4376(12)  .5400(4)  .4097(5)  .074(3) Uani d . 1 . . C
  H33A  .4212  .5063  .4342  .089 Uiso calc R 1 . . H
  C34  .5529(10)  .5525(3)  .3925(4)  .065(3) Uani d . 1 . . C
  H34A  .6161  .5277  .4052  .078 Uiso calc R 1 . . H
  C35  .5731(8)  .6032(3)  .3556(4)  .0427(19) Uani d . 1 . . C
  H35A  .6517  .6123  .3449  .051 Uiso calc R 1 . . H
  N36  .4853(5)  .6390(2)  .3351(3)  .0349(14) Uani d . 1 . . N
  N37  .4918(5)  .6506(2)  .1537(3)  .0333(14) Uani d . 1 . . N
  C38  .4829(7)  .5953(3)  .1462(4)  .046(2) Uani d . 1 . . C
  H38A  .4709  .5740  .1906  .055 Uiso calc R 1 . . H
  C39  .4905(8)  .5678(3)  .0764(5)  .059(2) Uani d . 1 . . C
  H39A  .4811  .5289  .0732  .070 Uiso calc R 1 . . H
  C40  .5124(8)  .5988(3)  .0113(5)  .055(2) Uani d . 1 . . C
  H40A  .5190  .5811  -.0367  .065 Uiso calc R 1 . . H
  C41  .5245(6)  .6561(3)  .0177(4)  .0394(18) Uani d . 1 . . C
  H41A  .5406  .6777  -.0257  .047 Uiso calc R 1 . . H
  C42  .5125(5)  .6813(3)  .0900(4)  .0280(16) Uani d . 1 . . C
  C43  .5189(5)  .7434(3)  .1012(4)  .0291(16) Uani d . 1 . . C
  C44  .5366(6)  .7808(3)  .0418(4)  .0347(17) Uani d . 1 . . C
  H44A  .5459  .7678  -.0087  .042 Uiso calc R 1 . . H
  C45  .5405(7)  .8374(3)  .0574(4)  .044(2) Uani d . 1 . . C
  H45A  .5528  .8629  .0175  .053 Uiso calc R 1 . . H
  C46  .5260(7)  .8567(3)  .1325(4)  .046(2) Uani d . 1 . . C
  H46A  .5272  .8950  .1439  .055 Uiso calc R 1 . . H
  C47  .5099(6)  .8177(3)  .1891(4)  .0391(18) Uani d . 1 . . C
  H47A  .5013  .8301  .2399  .047 Uiso calc R 1 . . H
  N48  .5059(5)  .7626(2)  .1750(3)  .0301(13) Uani d . 1 . . N
  C60  .6989(6)  .7512(3)  .3344(4)  .0278(16) Uani d . 1 . . C
  O61  .6196(4)  .7778(2)  .3665(3)  .0395(12) Uani d . 1 . . O
  O62  .8128(4)  .76267(19)  .3460(2)  .0371(12) Uani d . 1 . . O
  O63  .6725(4)  .71026(18)  .2849(2)  .0325(11) Uani d . 1 . . O
  C102  .8523(11)  .1174(6)  .3569(8)  .142(6) Uani d . 1 . . C
  H10B  .9342  .1245  .3454  .171 Uiso calc R 1 . . H
  H10C  .8156  .1519  .3723  .171 Uiso calc R 1 . . H
  H10D  .8077  .1026  .3112  .171 Uiso calc R 1 . . H
  C101  .8512(10)  .0783(5)  .4181(7)  .095(4) Uani d . 1 . . C
  N100  .8547(12)  .0494(5)  .4703(7)  .137(4) Uani d . 1 . . N
  N103  .2028(10)  .8144(5)  .0675(7)  .128(4) Uani d . 1 . . N
  C104  .1948(9)  .8581(5)  .0839(5)  .065(3) Uani d . 1 . . C
  C105  .1878(11)  .9153(4)  .1074(7)  .109(4) Uani d . 1 . . C
  H10E  .1615  .9172  .1595  .130 Uiso calc R 1 . . H
  H10F  .1311  .9349  .0719  .130 Uiso calc R 1 . . H
  H10G  .2660  .9325  .1065  .130 Uiso calc R 1 . . H
  O110  .1553(6)  .4851(3)  .4541(4)  .0798(19) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu1  .0362(5)  .0423(5)  .0193(5)  -.0102(4)  .0000(4)  .0004(4)
  N1  .040(4)  .042(4)  .031(3)  -.014(3)  .005(3)  -.004(3)
  Br1  .0967(8)  .0682(6)  .0551(6)  -.0036(6)  .0112(5)  .0080(5)
  Cu2  .0276(5)  .0374(5)  .0253(5)  -.0016(4)  .0008(4)  .0045(4)
  Br2  .0736(6)  .0457(5)  .0543(5)  -.0041(4)  .0187(4)  -.0056(4)
  C2  .053(5)  .054(5)  .028(4)  -.009(4)  .003(4)  -.001(4)
  C3  .073(7)  .053(5)  .042(5)  .003(5)  -.009(4)  .007(4)
  C4  .082(7)  .054(5)  .037(5)  -.008(5)  .005(5)  .011(4)
  C5  .064(6)  .049(5)  .037(5)  -.017(5)  .008(4)  .000(4)
  C6  .048(5)  .046(5)  .023(4)  -.014(4)  .004(4)  -.003(4)
  C7  .037(5)  .054(5)  .029(4)  -.019(4)  .005(4)  -.005(4)
  C8  .051(6)  .072(6)  .044(5)  -.022(5)  .009(4)  .000(4)
  C9  .042(5)  .098(7)  .054(6)  -.015(5)  .002(5)  -.002(6)
  C10  .040(6)  .082(7)  .059(6)  -.008(5)  -.020(4)  .007(5)
  C11  .043(5)  .068(6)  .045(5)  -.015(5)  .001(4)  .003(4)
  N12  .034(4)  .051(4)  .037(4)  -.010(3)  -.006(3)  .005(3)
  N13  .039(4)  .037(4)  .032(4)  -.005(3)  .003(3)  -.003(3)
  C14  .065(6)  .048(6)  .034(5)  -.010(4)  .003(4)  .001(4)
  C15  .095(7)  .041(5)  .046(6)  -.016(5)  -.002(5)  -.012(5)
  C16  .082(7)  .055(6)  .033(5)  -.017(5)  .008(4)  -.014(4)
  C17  .046(5)  .051(5)  .026(4)  -.012(4)  .000(3)  .000(4)
  C18  .031(4)  .046(5)  .021(4)  -.011(3)  .001(3)  .001(4)
  C19  .025(4)  .046(5)  .022(4)  -.004(3)  -.001(3)  .002(4)
  C20  .035(4)  .056(5)  .023(4)  .000(4)  .003(3)  .002(4)
  C21  .050(5)  .048(5)  .038(5)  .005(4)  .003(4)  .017(4)
  C22  .049(5)  .042(5)  .047(5)  .005(4)  .002(4)  -.002(4)
  C23  .042(5)  .051(5)  .019(4)  .002(4)  -.004(3)  -.004(4)
  N24  .026(3)  .040(4)  .025(4)  -.004(3)  .002(2)  .000(3)
  N25  .027(3)  .064(4)  .036(4)  .007(3)  -.003(3)  -.006(3)
  C26  .039(5)  .079(6)  .050(5)  .002(5)  -.003(4)  -.008(5)
  C27  .044(6)  .120(9)  .068(7)  .015(6)  -.005(5)  -.028(7)
  C28  .034(5)  .145(10)  .058(6)  .001(7)  .007(5)  -.036(7)
  C29  .051(6)  .114(8)  .040(5)  -.029(6)  .013(5)  -.016(5)
  C30  .041(5)  .073(6)  .031(4)  -.022(5)  .010(4)  -.005(4)
  C31  .052(5)  .053(5)  .022(4)  -.022(4)  .009(4)  -.003(4)
  C32  .088(7)  .070(7)  .037(5)  -.044(6)  .014(5)  .000(5)
  C33  .151(11)  .040(6)  .032(5)  -.028(7)  .007(6)  .004(4)
  C34  .121(9)  .043(6)  .031(5)  .001(6)  .015(5)  .003(4)
  C35  .065(6)  .040(5)  .024(4)  .002(4)  .010(4)  -.002(4)
  N36  .041(4)  .039(4)  .025(3)  -.004(3)  .003(3)  .001(3)
  N37  .039(3)  .032(4)  .029(4)  -.003(3)  -.001(3)  -.005(3)
  C38  .062(5)  .043(5)  .033(5)  -.004(4)  .000(4)  .000(4)
  C39  .094(7)  .035(5)  .047(6)  -.007(5)  .004(5)  -.001(5)
  C40  .079(6)  .049(5)  .034(5)  .006(5)  -.006(4)  -.010(4)
  C41  .049(5)  .046(5)  .021(4)  .006(4)  -.005(3)  -.001(4)
  C42  .024(4)  .037(4)  .023(4)  .001(3)  -.002(3)  .001(3)
  C43  .022(4)  .039(4)  .026(4)  .001(3)  .000(3)  .001(4)
  C44  .034(4)  .048(5)  .021(4)  .002(4)  -.003(3)  .002(4)
  C45  .056(5)  .044(5)  .032(5)  -.001(4)  .000(4)  .012(4)
  C46  .065(5)  .030(4)  .041(5)  .001(4)  .002(4)  .004(4)
  C47  .047(5)  .036(5)  .034(4)  .002(4)  .003(4)  -.006(4)
  N48  .034(3)  .035(4)  .021(3)  .003(3)  -.002(3)  .003(3)
  C60  .030(5)  .037(4)  .017(4)  -.006(4)  -.001(3)  .007(3)
  O61  .042(3)  .050(3)  .027(3)  .005(3)  .006(2)  -.006(2)
  O62  .038(3)  .051(3)  .022(3)  -.012(2)  .001(2)  -.003(2)
  O63  .029(3)  .040(3)  .028(3)  -.003(2)  .003(2)  -.003(2)
  C102  .113(10)  .176(14)  .132(11)  -.017(10)  -.026(9)  .094(11)
  C101  .098(9)  .102(9)  .085(9)  .002(7)  .005(7)  .023(7)
  N100  .210(13)  .098(8)  .104(9)  -.002(8)  .019(8)  .030(7)
  N103  .126(9)  .095(8)  .153(10)  .004(7)  -.061(7)  -.034(8)
  C104  .073(7)  .061(7)  .059(6)  .007(6)  -.014(5)  -.003(5)
  C105  .147(11)  .078(8)  .100(9)  .023(8)  .003(8)  .008(7)
  O110  .080(4)  .093(5)  .070(4)  -.018(4)  .026(3)  .000(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 O62 . 1.944(4) Y
  Cu1 N24 . 2.011(5) Y
  Cu1 N13 . 2.035(5) Y
  Cu1 N1 . 2.036(6) Y
  Cu1 N12 . 2.191(6) Y
  N1 C2 . 1.333(9) ?
  N1 C6 . 1.346(9) ?
  Cu2 O63 . 1.928(4) Y
  Cu2 N36 . 2.005(5) Y
  Cu2 N25 . 2.036(6) y
  Cu2 N48 . 2.037(5) y
  Cu2 N37 . 2.229(5) y
  C2 C3 . 1.382(10) ?
  C3 C4 . 1.387(11) ?
  C4 C5 . 1.366(11) ?
  C5 C6 . 1.404(10) ?
  C6 C7 . 1.468(10) ?
  C7 N12 . 1.352(9) ?
  C7 C8 . 1.400(10) ?
  C8 C9 . 1.362(12) ?
  C9 C10 . 1.379(12) ?
  C10 C11 . 1.390(11) ?
  C11 N12 . 1.318(9) ?
  N13 C14 . 1.335(9) ?
  N13 C18 . 1.357(8) ?
  C14 C15 . 1.384(10) ?
  C15 C16 . 1.359(11) ?
  C16 C17 . 1.383(10) ?
  C17 C18 . 1.376(9) ?
  C18 C19 . 1.479(10) ?
  C19 N24 . 1.353(8) ?
  C19 C20 . 1.385(9) ?
  C20 C21 . 1.365(10) ?
  C21 C22 . 1.372(10) ?
  C22 C23 . 1.378(10) ?
  C23 N24 . 1.333(9) ?
  N25 C26 . 1.328(10) ?
  N25 C30 . 1.355(9) ?
  C26 C27 . 1.398(12) ?
  C27 C28 . 1.366(14) ?
  C28 C29 . 1.391(13) ?
  C29 C30 . 1.384(11) ?
  C30 C31 . 1.471(11) ?
  C31 N36 . 1.351(9) ?
  C31 C32 . 1.388(11) ?
  C32 C33 . 1.375(13) ?
  C33 C34 . 1.367(13) ?
  C34 C35 . 1.385(11) ?
  C35 N36 . 1.322(9) ?
  N37 C38 . 1.325(9) ?
  N37 C42 . 1.345(8) ?
  C38 C39 . 1.369(10) ?
  C39 C40 . 1.373(11) ?
  C40 C41 . 1.373(10) ?
  C41 C42 . 1.390(9) ?
  C42 C43 . 1.490(9) ?
  C43 N48 . 1.359(8) ?
  C43 C44 . 1.376(9) ?
  C44 C45 . 1.372(10) ?
  C45 C46 . 1.385(10) ?
  C46 C47 . 1.362(9) ?
  C47 N48 . 1.333(8) ?
  C60 O61 . 1.244(7) ?
  C60 O62 . 1.294(7) ?
  C60 O63 . 1.310(8) ?
  C102 C101 . 1.400(15) ?
  C101 N100 . 1.125(13) ?
  N103 C104 . 1.082(12) ?
  C104 C105 . 1.422(14) ?