data_2200484
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m407
_journal_page_last  m409
_publ_section_title
;
\m-Oxalato-bis[aqua(diethylenetriamine)nickel(II)] dinitrate
;
loop_
_publ_author_name
  "Guzm\'an-Miralles, Carmen"
  'Castillo, Oscar'
  'Luque, Antonio'
  'Beitia, Javier I.'
  "Rom\'an, Pascual"
_chemical_formula_moiety  'C10 H30 N6 Ni2 O6 2+, 2N O3 1-'
_chemical_formula_sum  'C10 H30 N8 Ni2 O12'
_chemical_formula_iupac  '[Ni2 (C2 O4) (C4 H13 N3)2 (H2 O)2] (N O3)2'
_chemical_formula_weight  571.80
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  12.560(2)
_cell_length_b  7.243(2)
_cell_length_c  13.387(2)
_cell_angle_alpha  90
_cell_angle_beta  117.96(2)
_cell_angle_gamma  90
_cell_volume  1075.7(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.765
_exptl_crystal_density_meas  1.750(10)
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_group
_atom_site_type_symbol
  Ni1  .55907(2)  .76308(2)  .178205(14)  .02110(5) Uani d . 1 . Ni
  O1  .58089(10) 1.04120(13)  .14506(8)  .0249(2) Uani d . 1 . O
  O2  .47092(10)  .76468(12)  -.00044(9)  .0254(2) Uani d . 1 . O
  C1  .53176(11) 1.0802(2)  .04158(10)  .0200(2) Uani d . 1 . C
  O3W  .71952(11)  .6948(2)  .17523(12)  .0360(3) Uani d . 1 . O
  N1  .64163(13)  .8183(2)  .35098(11)  .0315(3) Uani d D 1 . N
  C2  .5489(2)  .8330(3)  .38839(14)  .0403(4) Uani d . 1 . C
  H2A  .5777(2)  .9115(3)  .45470(14)  .048 Uiso calc R 1 . H
  H2B  .5320(2)  .7118(3)  .40838(14)  .048 Uiso calc R 1 . H
  C3  .4348(2)  .9145(3)  .2931(2)  .0417(4) Uani d . 1 . C
  H3A  .3697(2)  .9083(3)  .3128(2)  .05 Uiso calc R 1 . H
  H3B  .4481(2) 1.0431(3)  .2822(2)  .05 Uiso calc R 1 . H
  N4  .40125(12)  .8110(2)  .18794(12)  .0295(2) Uani d D 1 . N
  C5  .3425(2)  .6328(3)  .1840(2)  .0434(4) Uani d D 1 . C
  H5A  .2557(2)  .6476(3)  .1420(2)  .052 Uiso calc PR  .9 1 H
  H5B  .3626(2)  .5948(3)  .2603(2)  .052 Uiso calc PR  .9 1 H
  H5C  .3074(2)  .6398(3)  .2348(2)  .052 Uiso d PR  .1 2 H
  H5D  .2769(2)  .6158(3)  .1081(2)  .052 Uiso d PR  .1 2 H
  C6  .3819(2)  .4853(3)  .1287(2)  .0394(4) Uani d PD  .9 1 C
  H6A  .3556(2)  .3651(3)  .1406(2)  .047 Uiso calc PR  .9 1 H
  H6B  .3459(2)  .5074(3)  .0480(2)  .047 Uiso calc PR  .9 1 H
  N7  .51403(14)  .4891(2)  .17864(12)  .0319(3) Uani d D 1 . N
  C6A  .4150(16)  .4776(19)  .2122(16)  .042(4) Uani d PD  .1 2 C
  H3C  .3651(16)  .3710(19)  .1757(16)  .051 Uiso calc PR  .1 2 H
  H3D  .4511(16)  .4587(19)  .2933(16)  .051 Uiso calc PR  .1 2 H
  N10  .82822(14)  .8786(2)  .01015(13)  .0363(3) Uani d . 1 . N
  O11  .75272(14)  .9460(2)  .03687(13)  .0467(3) Uani d . 1 . O
  O12  .8234(2)  .9207(4)  -.07927(15)  .0796(6) Uani d . 1 . O
  O13  .9063(2)  .7776(4)  .0781(2)  .0932(8) Uani d . 1 . O
  H31W  .781(2)  .679(4)  .237(2)  .049(7) Uiso d . 1 . H
  H32W  .743(3)  .767(4)  .142(3)  .063(9) Uiso d . 1 . H
  H71  .553(2)  .440(3)  .2473(16)  .048(6) Uiso d D 1 . H
  H41  .354(2)  .876(3)  .1313(19)  .059(7) Uiso d D 1 . H
  H72  .532(2)  .431(4)  .133(2)  .054(7) Uiso d D 1 . H
  H11  .682(2)  .920(3)  .365(2)  .051(7) Uiso d D 1 . H
  H12  .695(2)  .736(3)  .394(2)  .052(8) Uiso d D 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
  Ni1  .02101(8)  .02123(8)  .02057(8)  -.00034(6)  .00934(6)  .00223(6)
  O1  .0285(5)  .0237(4)  .0193(4)  -.0037(4)  .0085(4)  .0000(3)
  O2  .0331(5)  .0200(4)  .0225(4)  -.0025(3)  .0126(4)  .0005(3)
  C1  .0187(5)  .0202(4)  .0211(5)  -.0007(4)  .0093(4)  -.0008(4)
  O3W  .0257(5)  .0456(6)  .0374(6)  .0091(5)  .0152(5)  .0132(5)
  N1  .0325(7)  .0330(6)  .0232(5)  -.0044(5)  .0082(5)  .0022(5)
  C2  .0475(10)  .0481(9)  .0274(7)  .0034(8)  .0193(7)  -.0024(6)
  C3  .0443(10)  .0440(9)  .0402(9)  .0108(7)  .0225(8)  -.0044(7)
  N4  .0262(6)  .0337(6)  .0295(6)  .0027(5)  .0139(5)  .0022(5)
  C5  .0351(9)  .0506(10)  .0511(11)  -.0116(8)  .0257(8)  -.0026(8)
  C6  .0433(10)  .0354(8)  .0369(9)  -.0161(8)  .0167(8)  -.0040(7)
  N7  .0410(7)  .0237(5)  .0317(6)  .0004(5)  .0177(6)  .0017(4)
  C6A  .051(11)  .032(7)  .045(10)  -.017(7)  .024(8)  -.006(7)
  N10  .0366(7)  .0385(7)  .0374(7)  .0036(6)  .0204(6)  .0003(6)
  O11  .0522(8)  .0429(7)  .0623(9)  .0069(6)  .0412(7)  .0024(6)
  O12  .0843(14)  .123(2)  .0527(10)  .0302(13)  .0494(10)  .0219(11)
  O13  .087(2)  .109(2)  .091(2)  .0644(14)  .0473(13)  .0509(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni1 O1 . . 2.1081(11) yes
  Ni1 O2 . . 2.1125(12) yes
  Ni1 O3W . . 2.0935(17) yes
  Ni1 N1 . . 2.0822(14) yes
  Ni1 N4 . . 2.0758(18) yes
  Ni1 N7 . . 2.0641(15) yes
  O1 C1 . . 1.2561(16) no
  O2 C1 . 3_675 1.2451(15) no
  O3W H32W . .  .83(4) no
  O3W H31W . .  .83(2) no
  O11 N10 . . 1.258(3) no
  O12 N10 . . 1.209(3) no
  O13 N10 . . 1.220(3) no
  N1 C2 . . 1.471(3) no
  N4 C3 . . 1.472(2) no
  N4 C5 . . 1.476(3) no
  N7 C6A . . 1.51(2) no
  N7 C6 . . 1.470(3) no
  N1 H12 . .  .88(2) no
  N1 H11 . .  .87(2) no
  N4 H41 . .  .85(2) no
  N7 H71 . .  .888(19) no
  N7 H72 . .  .86(3) no
  C1 C1 . 3_675 1.5463(17) no
  C2 C3 . . 1.522(3) no
  C5 C6 . . 1.509(3) no
  C5 C6A . . 1.383(17) no
  C2 H2B . .  .97 no
  C2 H2A . .  .97 no
  C3 H3A . .  .97 no
  C3 H3B . .  .97 no
  C5 H5A . .  .97 no
  C5 H5D . .  .97 no
  C5 H5B . .  .97 no
  C5 H5C . .  .97 no
  C6 H6A . .  .97 no
  C6 H6B . .  .97 no
  C6A H3C . .  .97 no
  C6A H3D . .  .97 no