data_2006945
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  39
_journal_page_last  41
_publ_section_title
;
catena-Poly[diaquabis(nicotinamide-N^1^)copper(II)-\m-sulfato-O:O']
;
loop_
_publ_author_name
  'Kozlev\<car, Bojan'
  'Leban, Ivan'
  'Sieler, Joachim'
  '\<Segedin, Primo\<z'
_chemical_formula_sum  'C12 H16 Cu N4 O8 S'
_chemical_formula_iupac  '[Cu(SO4)(C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_weight  439.89
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  11.019(2)
_cell_length_b  6.844(2)
_cell_length_c  21.424(3)
_cell_angle_alpha  90.00
_cell_angle_beta  93.800(10)
_cell_angle_gamma  90.00
_cell_volume  1612.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.812
_exptl_crystal_density_meas  1.80(5)
_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
  Cu  .69288(4)  .74759(6)  .09669(2)  .0203(2) Uani d . 1 . . Cu
  OW1  .6817(2)  .7027(4)  .00478(12)  .0226(6) Uani d D 1 . . O
  H1  .621(3)  .753(5)  -.0153(19)  .027 Uiso d D 1 . . H
  H2  .664(4)  .582(5)  -.0008(18)  .027 Uiso d D 1 . . H
  OW2  .5144(2)  .7908(4)  .09459(13)  .0226(6) Uani d D 1 . . O
  H3  .474(4)  .751(6)  .0660(18)  .027 Uiso d D 1 . . H
  H4  .509(4)  .897(5)  .0924(19)  .027 Uiso d D 1 . . H
  S  .62869(8)  .24807(12)  .06551(4)  .0197(2) Uani d . 1 . . S
  O1  .7190(2)  .0913(4)  .07439(13)  .0301(6) Uani d . 1 . . O
  O2  .6509(3)  .4046(4)  .11151(12)  .0304(6) Uani d . 1 . . O
  O3  .5051(2)  .1672(4)  .07181(13)  .0295(6) Uani d . 1 . . O
  O4  .6334(3)  .3295(4)  .00161(12)  .0300(6) Uani d . 1 . . O
  N11  .6965(3)  .8115(5)  .18864(15)  .0279(7) Uani d . 1 . . N
  C12  .7423(4)  .9805(6)  .21138(18)  .0303(9) Uani d . 1 . . C
  H12  .7916 1.0541  .1868  .036 Uiso calc R 1 . . H
  C13  .7188(4) 1.0501(6)  .27038(18)  .0324(9) Uani d . 1 . . C
  C14  .6456(4)  .9386(6)  .30652(19)  .0342(10) Uani d . 1 . . C
  H14  .6264  .9826  .3457  .041 Uiso calc R 1 . . H
  C15  .6014(5)  .7617(6)  .28390(19)  .0368(10) Uani d . 1 . . C
  H15  .5537  .6838  .3080  .044 Uiso calc R 1 . . H
  C16  .6290(4)  .7023(6)  .22527(19)  .0350(10) Uani d . 1 . . C
  H16  .6000  .5823  .2104  .042 Uiso calc R 1 . . H
  C17  .7697(4) 1.2433(5)  .29299(18)  .0292(9) Uani d . 1 . . C
  O11  .8615(4) 1.3112(5)  .26794(16)  .0548(10) Uani d . 1 . . O
  N12  .7210(3) 1.3287(5)  .33645(15)  .0374(9) Uani d . 1 . . N
  H121  .7499 1.4381  .3504  .056 Uiso calc R 1 . . H
  H122  .6587 1.2780  .3523  .056 Uiso calc R 1 . . H
  N21  .8713(3)  .6824(5)  .09562(16)  .0273(7) Uani d . 1 . . N
  C22  .9164(3)  .5134(6)  .1191(2)  .0315(9) Uani d . 1 . . C
  H22  .8686  .4386  .1441  .038 Uiso calc R 1 . . H
  C23 1.0316(4)  .4457(6)  .1075(2)  .0307(9) Uani d . 1 . . C
  C24 1.1020(4)  .5602(6)  .0711(2)  .0337(10) Uani d . 1 . . C
  H24 1.1789  .5179  .0616  .040 Uiso calc R 1 . . H
  C25 1.0583(4)  .7365(6)  .0489(2)  .0374(10) Uani d . 1 . . C
  H25 1.1059  .8166  .0254  .045 Uiso calc R 1 . . H
  C26  .9430(4)  .7930(6)  .0622(2)  .0351(10) Uani d . 1 . . C
  H26  .9138  .9128  .0473  .042 Uiso calc R 1 . . H
  C27 1.0774(3)  .2521(6)  .1322(2)  .0302(9) Uani d . 1 . . C
  O21 1.1624(3)  .1695(5)  .10572(17)  .0515(9) Uani d . 1 . . O
  N22 1.0298(3)  .1782(5)  .17854(19)  .0435(10) Uani d . 1 . . N
  H221 1.0551  .0674  .1932  .065 Uiso calc R 1 . . H
  H222  .9720  .2384  .1955  .065 Uiso calc R 1 . . H
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
  Cu  .0245(3)  .0120(3)  .0245(3)  .00220(17)  .00274(18)  -.00183(17)
  OW1  .0287(14)  .0149(13)  .0243(13)  .0027(11)  .0020(11)  .0020(10)
  OW2  .0272(13)  .0137(13)  .0272(13)  .0004(11)  .0040(11)  -.0018(11)
  S  .0263(4)  .0060(4)  .0268(5)  .0011(3)  .0010(3)  -.0002(3)
  O1  .0310(14)  .0131(13)  .0461(16)  .0079(11)  .0014(12)  .0037(12)
  O2  .0457(16)  .0133(13)  .0320(14)  -.0040(12)  .0015(13)  -.0062(12)
  O3  .0291(14)  .0139(13)  .0448(16)  -.0012(11)  -.0011(12)  .0039(12)
  O4  .0444(16)  .0155(13)  .0300(14)  -.0058(12)  .0006(12)  .0024(12)
  N11  .0422(19)  .0130(15)  .0279(17)  -.0040(14)  -.0022(15)  -.0025(13)
  C12  .043(2)  .018(2)  .030(2)  -.0026(17)  -.0008(18)  .0005(16)
  C13  .051(3)  .0131(19)  .033(2)  -.0020(17)  -.0030(19)  -.0028(16)
  C14  .055(3)  .023(2)  .0252(19)  .0005(19)  .0042(18)  -.0040(17)
  C15  .056(3)  .023(2)  .031(2)  -.0091(19)  .005(2)  .0019(17)
  C16  .058(3)  .0151(19)  .031(2)  -.0031(19)  -.002(2)  -.0019(16)
  C17  .043(2)  .017(2)  .0287(19)  -.0054(18)  .0047(17)  -.0030(17)
  O11  .084(3)  .0351(19)  .0477(19)  -.0108(19)  .0205(19)  -.0155(16)
  N12  .054(2)  .0228(19)  .038(2)  -.0228(17)  .0163(18)  -.0162(16)
  N21  .0260(16)  .0124(15)  .0427(19)  .0022(13)  -.0032(15)  .0031(14)
  C22  .027(2)  .017(2)  .050(2)  .0029(16)  -.0021(18)  .0044(18)
  C23  .030(2)  .0120(18)  .049(2)  .0021(15)  -.0056(18)  .0014(17)
  C24  .028(2)  .022(2)  .051(3)  .0032(16)  .0023(19)  -.0052(19)
  C25  .033(2)  .024(2)  .057(3)  -.0011(18)  .009(2)  .008(2)
  C26  .034(2)  .013(2)  .058(3)  .0025(16)  .001(2)  .0045(19)
  C27  .0241(18)  .017(2)  .049(2)  .0050(17)  .0045(17)  .0019(19)
  O21  .054(2)  .0314(19)  .070(2)  .0133(16)  .0153(18)  .0137(17)
  N22  .036(2)  .0234(19)  .074(3)  .0182(16)  .025(2)  .014(2)
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
  Cu OW2 . 1.986(3) yes
  Cu OW1 . 1.989(3) yes
  Cu N11 . 2.016(3) yes
  Cu N21 . 2.018(3) yes
  Cu O2 . 2.418(3) yes
  Cu O1 1_565 2.421(3) yes
  S O2 . 1.465(3) yes
  S O1 . 1.467(3) yes
  S O4 . 1.482(3) yes
  S O3 . 1.484(3) yes
  O1 Cu 1_545 2.421(3) ?
  N11 C12 . 1.341(5) ?
  N11 C16 . 1.343(6) ?
  C12 C13 . 1.391(6) ?
  C13 C14 . 1.383(6) ?
  C13 C17 . 1.504(5) ?
  C14 C15 . 1.381(6) ?
  C15 C16 . 1.373(6) ?
  C17 N12 . 1.250(5) ?
  C17 O11 . 1.265(5) ?
  N21 C26 . 1.336(6) ?
  N21 C22 . 1.343(5) ?
  C22 C23 . 1.388(5) ?
  C23 C24 . 1.380(6) ?
  C23 C27 . 1.502(5) ?
  C24 C25 . 1.372(6) ?
  C25 C26 . 1.375(6) ?
  C27 N22 . 1.259(5) ?
  C27 O21 . 1.261(5) ?