data_2007209
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  627
_journal_page_last  628
_publ_section_title
;
Co-Crystallized (Macrocyclic tetraamine)bis(thiocyanto-N)nickel(II)
 Complexes
;
loop_
_publ_author_name
  'Choi, Ki Young'
  'Kim, Dong Won'
  'Kim, Kyung-Han'
  'Oh, Mi-Ran'
  'Suh, Il-Hwan'
_chemical_formula_moiety  '2(C16 H32 N6 Ni S2) , 2(C2 H3 N)'
_chemical_formula_sum  'C36 H70 N14 Ni2 S4'
_chemical_formula_iupac  '2[Ni(NCS)~2~(C14 H32 N4)2] , 2C2 H3 N'
_chemical_formula_weight  944.69
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.9990(10)
_cell_length_b  13.867(2)
_cell_length_c  8.911(4)
_cell_angle_alpha  90.81(2)
_cell_angle_beta  91.18(2)
_cell_angle_gamma  104.910(10)
_cell_volume  1193.5(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  288(2)
_exptl_crystal_density_diffrn  1.314
_diffrn_ambient_temperature  288(2)
_refine_ls_R_factor_obs  .0583
_refine_ls_wR_factor_obs  .0936
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1  .5000  .0000  .0000  .0424(2) Uani d S 1 . Ni
  S1  .1555(2)  -.14683(12)  .3641(2)  .0900(6) Uani d . 1 . S
  N11  .3370(4)  -.0677(3)  .1410(5)  .0592(12) Uani d . 1 . N
  N12  .6193(4)  .0580(3)  .1861(4)  .0513(10) Uani d . 1 . N
  HN12  .7010(4)  .0965(3)  .1530(4)  .062 Uiso calc R 1 . H
  N13  .4220(4)  .1250(3)  -.0369(4)  .0467(10) Uani d . 1 . N
  HN13  .4915(4)  .1683(3)  -.0846(4)  .056 Uiso calc R 1 . H
  C11  .2604(5)  -.1015(3)  .2311(6)  .0491(13) Uani d . 1 . C
  C12  .5601(5)  .1218(4)  .2850(6)  .067(2) Uani d . 1 . C
  H12A  .6257(5)  .1487(4)  .3663(6)  .080 Uiso calc R 1 . H
  H12B  .4765(5)  .0816(4)  .3285(6)  .080 Uiso calc R 1 . H
  C13  .5261(5)  .2077(4)  .2005(6)  .0614(15) Uani d . 1 . C
  H13A  .5151(5)  .2572(4)  .2739(6)  .074 Uiso calc R 1 . H
  H13B  .6052(5)  .2385(4)  .1409(6)  .074 Uiso calc R 1 . H
  C14  .3986(5)  .1825(3)  .0977(5)  .0523(13) Uani d . 1 . C
  H14  .3227(5)  .1400(3)  .1530(5)  .063 Uiso calc R 1 . H
  C15  .3076(6)  .0981(4)  -.1523(6)  .0628(14) Uani d . 1 . C
  H15  .3039(6)  .1588(4)  -.2055(6)  .075 Uiso calc R 1 . H
  C16  .3499(6)  .0266(4)  -.2639(6)  .067(2) Uani d . 1 . C
  H16A  .2754(6)  .0021(4)  -.3373(6)  .081 Uiso calc R 1 . H
  H16B  .4309(6)  .0623(4)  -.3169(6)  .081 Uiso calc R 1 . H
  C17  .3567(6)  .2778(4)  .0574(6)  .072(2) Uani d . 1 . C
  H17A  .2760(6)  .2611(4)  -.0076(6)  .109 Uiso calc R 1 . H
  H17B  .4312(6)  .3223(4)  .0072(6)  .109 Uiso calc R 1 . H
  H17C  .3365(6)  .3097(4)  .1474(6)  .109 Uiso calc R 1 . H
  C18  .1687(5)  .0546(4)  -.0876(7)  .079(2) Uani d . 1 . C
  H18A  .1471(5)  .1020(4)  -.0188(7)  .118 Uiso calc R 1 . H
  H18B  .1701(5)  -.0053(4)  -.0355(7)  .118 Uiso calc R 1 . H
  H18C  .0998(5)  .0391(4)  -.1670(7)  .118 Uiso calc R 1 . H
  Ni2 1.0000  .5000  .5000  .0430(3) Uani d S 1 . Ni
  S2  .9388(2)  .23283(10)  .1304(2)  .0721(5) Uani d . 1 . S
  N21  .9808(4)  .3697(3)  .3676(5)  .0632(12) Uani d . 1 . N
  N22  .8950(4)  .4116(3)  .6666(4)  .0546(11) Uani d . 1 . N
  HN22  .8848(4)  .3472(3)  .6361(4)  .066 Uiso calc R 1 . H
  N23 1.1941(4)  .4898(3)  .5712(5)  .0590(11) Uani d . 1 . N
  HN23 1.2037(4)  .4305(3)  .5342(5)  .071 Uiso calc R 1 . H
  C21  .9638(5)  .3120(3)  .2720(5)  .0434(12) Uani d . 1 . C
  C22  .9681(6)  .4236(4)  .8127(6)  .078(2) Uani d . 1 . C
  H22A  .9142(6)  .3767(4)  .8821(6)  .094 Uiso calc R 1 . H
  H22B  .9757(6)  .4905(4)  .8520(6)  .094 Uiso calc R 1 . H
  C23 1.1092(6)  .4071(5)  .8040(7)  .101(2) Uani d . 1 . C
  H23A 1.1019(6)  .3462(5)  .7461(7)  .121 Uiso calc R 1 . H
  H23B 1.1396(6)  .3960(5)  .9049(7)  .121 Uiso calc R 1 . H
  C24 1.2216(6)  .4894(6)  .7362(8)  .106(3) Uani d . 1 . C
  H24 1.2052(6)  .5518(6)  .7747(8)  .127 Uiso calc R 1 . H
  C25 1.2937(5)  .5681(4)  .4917(6)  .074(2) Uani d . 1 . C
  H25A 1.3838(5)  .5539(4)  .4937(6)  .089 Uiso calc R 1 . H
  H25B 1.3028(5)  .6321(4)  .5417(6)  .089 Uiso calc R 1 . H
  C26 1.2450(6)  .5728(4)  .3295(7)  .073(2) Uani d . 1 . C
  H26 1.2384(6)  .5080(4)  .2806(7)  .087 Uiso calc R 1 . H
  C27 1.3482(6)  .6514(5)  .2460(8)  .124(3) Uani d . 1 . C
  H27A 1.3160(6)  .6533(5)  .1442(8)  .186 Uiso calc R 1 . H
  H27B 1.4361(6)  .6353(5)  .2469(8)  .186 Uiso calc R 1 . H
  H27C 1.3583(6)  .7153(5)  .2940(8)  .186 Uiso calc R 1 . H
  C28 1.3550(8)  .4921(6)  .7832(9)  .156(4) Uani d . 1 . C
  H28A 1.4189(8)  .5459(6)  .7353(9)  .234 Uiso calc R 1 . H
  H28B 1.3753(8)  .4301(6)  .7569(9)  .234 Uiso calc R 1 . H
  H28C 1.3637(8)  .5023(6)  .8901(9)  .234 Uiso calc R 1 . H
  N  .3142(8)  .2871(6)  .4890(9)  .135(3) Uani d . 1 . N
  C1  .2361(8)  .2157(7)  .4603(8)  .089(2) Uani d . 1 . C
  C2  .1346(7)  .1257(5)  .4206(8)  .097(2) Uani d . 1 . C
  H2A  .074(3)  .1058(18)  .5029(19)  .145 Uiso calc R 1 . H
  H2B  .1798(7)  .0742(10)  .398(5)  .145 Uiso calc R 1 . H
  H2C  .082(3)  .1366(10)  .334(3)  .145 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
  Ni1  .0451(6)  .0399(5)  .0406(5)  .0081(4)  .0028(4)  .0050(4)
  S1  .1062(13)  .0728(11)  .0884(12)  .0139(9)  .0536(10)  .0113(9)
  N11  .062(3)  .049(3)  .064(3)  .005(2)  .017(2)  .010(2)
  N12  .056(3)  .049(2)  .050(2)  .017(2)  -.009(2)  -.003(2)
  N13  .048(2)  .044(2)  .048(2)  .011(2)  .005(2)  .006(2)
  C11  .056(3)  .034(3)  .057(3)  .010(2)  .005(3)  -.001(2)
  C12  .070(4)  .074(4)  .058(4)  .026(3)  -.010(3)  -.022(3)
  C13  .066(4)  .052(3)  .068(4)  .022(3)  -.004(3)  -.015(3)
  C14  .055(3)  .045(3)  .058(3)  .014(2)  .002(3)  -.002(2)
  C15  .072(4)  .053(3)  .070(4)  .029(3)  -.007(3)  .007(3)
  C16  .079(4)  .079(4)  .051(3)  .035(3)  -.020(3)  -.007(3)
  C17  .081(4)  .053(3)  .088(4)  .027(3)  -.002(3)  -.005(3)
  C18  .061(4)  .066(4)  .111(5)  .021(3)  -.020(4)  -.018(3)
  Ni2  .0473(6)  .0400(5)  .0394(5)  .0070(4)  .0023(4)  -.0034(4)
  S2  .0889(11)  .0563(9)  .0641(9)  .0062(8)  .0096(8)  -.0181(7)
  N21  .083(3)  .046(3)  .059(3)  .014(2)  .005(2)  -.010(2)
  N22  .062(3)  .052(3)  .048(3)  .011(2)  .009(2)  .004(2)
  N23  .058(3)  .059(3)  .059(3)  .014(2)  .000(2)  .003(2)
  C21  .047(3)  .034(3)  .050(3)  .011(2)  .004(2)  .007(2)
  C22  .088(5)  .092(5)  .050(4)  .016(4)  .006(3)  .014(3)
  C23  .084(5)  .156(7)  .063(4)  .030(5)  -.003(4)  .041(4)
  C24  .053(4)  .179(8)  .084(5)  .027(5)  -.006(4)  .036(5)
  C25  .048(3)  .084(4)  .087(5)  .011(3)  .007(3)  .010(3)
  C26  .058(4)  .080(4)  .080(5)  .017(3)  .021(3)  .026(3)
  C27  .090(5)  .141(7)  .143(7)  .029(5)  .049(5)  .058(5)
  C28  .155(8)  .142(7)  .139(8)  -.018(6)  -.068(6)  .045(6)
  N  .124(6)  .130(7)  .148(7)  .027(5)  .013(5)  -.033(5)
  C1  .093(6)  .105(6)  .082(5)  .046(5)  .020(4)  .015(5)
  C2  .094(5)  .094(5)  .112(6)  .038(4)  .031(4)  .022(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
  Ni1 N11 . 2.108(4) Y
  Ni1 N12 . 2.051(4) Y
  Ni1 N12 2_655 2.051(4) ?
  Ni1 N13 . 2.103(3) Y
  Ni1 N13 2_655 2.103(3) ?
  Ni1 N11 2_655 2.108(4) ?
  S1 C11 . 1.623(5) Y
  N11 C11 . 1.141(5) Y
  N12 C16 2_655 1.468(6) ?
  N12 C12 . 1.476(6) ?
  N13 C14 . 1.487(5) ?
  N13 C15 . 1.492(6) ?
  C12 C13 . 1.524(6) ?
  C13 C14 . 1.517(6) ?
  C14 C17 . 1.530(6) ?
  C15 C18 . 1.495(7) ?
  C15 C16 . 1.535(6) ?
  C16 N12 2_655 1.468(6) ?
  Ni2 N21 . 2.109(4) Y
  Ni2 N22 2_766 2.064(4) ?
  Ni2 N22 . 2.064(4) Y
  Ni2 N23 2_766 2.070(4) ?
  Ni2 N23 . 2.070(4) Y
  Ni2 N21 2_766 2.109(4) ?
  S2 C21 . 1.633(5) Y
  N21 C21 . 1.140(5) Y
  N22 C22 . 1.466(6) ?
  N22 C26 2_766 1.471(6) ?
  N23 C25 . 1.472(6) ?
  N23 C24 . 1.490(7) ?
  C22 C23 . 1.490(7) ?
  C23 C24 . 1.522(8) ?
  C24 C28 . 1.381(8) ?
  C25 C26 . 1.524(7) ?
  C26 N22 2_766 1.471(6) ?
  C26 C27 . 1.510(7) ?
  N C1 . 1.115(8) ?
  C1 C2 . 1.425(9) ?