data_2200765
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m433
_journal_page_last  m434
_publ_section_title
;
[1,2-Bis(diphenylphosphino)ethane]dibromonickel(II) tetrahydrofuran solvate
;
loop_
_publ_author_name
  "Sophie Beaudoin"
  "Davit Zargarian"
  "Francine B\'elanger-Gari\'epy"
  "Fr\'ed\'eric-Georges Fontaine"
_chemical_formula_moiety  'C26 H24 Br2 Ni P2, C4 H8 O'
_chemical_formula_sum  'C30 H32 Br2 Ni O P2'
_chemical_formula_iupac  '[Ni Br2 (C26 H24 P2)], C4 H8 O'
_chemical_formula_weight  689.026
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  11.709(5)
_cell_length_b  14.551(4)
_cell_length_c  17.558(6)
_cell_angle_alpha  90.00
_cell_angle_beta  107.38(3)
_cell_angle_gamma  90.00
_cell_volume  2854.9(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.6031
_diffrn_ambient_temperature  220(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_group
_atom_site_type_symbol
  Ni  .25326(5)  .29831(4)  .16750(4)  .03025(18) Uani d . 1 . Ni
  Br1  .44167(4)  .32094(3)  .15262(3)  .04225(16) Uani d . 1 . Br
  Br2  .16321(4)  .26625(3)  .03209(2)  .04360(16) Uani d . 1 . Br
  P1  .32582(8)  .32090(6)  .29445(6)  .0307(2) Uani d . 1 . P
  P2  .08503(8)  .26886(7)  .18911(6)  .0340(2) Uani d . 1 . P
  C1  .2016(3)  .3302(3)  .3369(2)  .0373(8) Uani d . 1 . C
  H1A  .2298  .3197  .3947  .045 Uiso calc R 1 . H
  H1B  .1657  .3915  .3271  .045 Uiso calc R 1 . H
  C2  .1104(3)  .2573(3)  .2965(2)  .0393(8) Uani d . 1 . C
  H2A  .0355  .2666  .3095  .047 Uiso calc R 1 . H
  H2B  .1410  .1958  .3144  .047 Uiso calc R 1 . H
  C111  .4244(3)  .4160(3)  .3364(2)  .0354(8) Uani d . 1 . C
  C112  .3821(4)  .4955(3)  .3634(3)  .0509(11) Uani d . 1 . C
  H112  .3005  .5006  .3594  .061 Uiso calc R 1 . H
  C113  .4590(5)  .5667(3)  .3957(3)  .0625(13) Uani d . 1 . C
  H113  .4296  .6195  .4145  .075 Uiso calc R 1 . H
  C114  .5788(5)  .5613(3)  .4008(3)  .0585(13) Uani d . 1 . C
  H114  .6307  .6104  .4221  .070 Uiso calc R 1 . H
  C115  .6217(4)  .4832(3)  .3743(3)  .0540(12) Uani d . 1 . C
  H115  .7035  .4790  .3784  .065 Uiso calc R 1 . H
  C116  .5462(4)  .4109(3)  .3418(2)  .0439(9) Uani d . 1 . C
  H116  .5765  .3584  .3233  .053 Uiso calc R 1 . H
  C121  .4058(3)  .2200(2)  .3425(2)  .0320(7) Uani d . 1 . C
  C122  .4538(4)  .2166(3)  .4255(3)  .0442(9) Uani d . 1 . C
  H122  .4448  .2669  .4567  .053 Uiso calc R 1 . H
  C123  .5146(4)  .1390(3)  .4617(3)  .0463(10) Uani d . 1 . C
  H123  .5467  .1369  .5175  .056 Uiso calc R 1 . H
  C124  .5283(4)  .0644(3)  .4159(3)  .0442(9) Uani d . 1 . C
  H124  .5708  .0123  .4408  .053 Uiso calc R 1 . H
  C125  .4802(4)  .0666(3)  .3349(3)  .0415(9) Uani d . 1 . C
  H125  .4881  .0155  .3041  .050 Uiso calc R 1 . H
  C126  .4192(3)  .1446(2)  .2980(2)  .0349(8) Uani d . 1 . C
  H126  .3869  .1460  .2421  .042 Uiso calc R 1 . H
  C211  -.0267(3)  .3587(3)  .1582(2)  .0387(8) Uani d . 1 . C
  C212  -.1296(4)  .3561(4)  .1827(3)  .0554(12) Uani d . 1 . C
  H212  -.1403  .3085  .2160  .066 Uiso calc R 1 . H
  C213  -.2164(4)  .4242(4)  .1577(3)  .0638(14) Uani d . 1 . C
  H213  -.2860  .4216  .1739  .077 Uiso calc R 1 . H
  C214  -.2018(4)  .4944(3)  .1102(3)  .0563(12) Uani d . 1 . C
  H214  -.2607  .5401  .0937  .068 Uiso calc R 1 . H
  C215  -.1005(4)  .4976(3)  .0867(3)  .0540(11) Uani d . 1 . C
  H215  -.0902  .5462  .0541  .065 Uiso calc R 1 . H
  C216  -.0123(4)  .4301(3)  .1101(3)  .0458(10) Uani d . 1 . C
  H216  .0566  .4333  .0932  .055 Uiso calc R 1 . H
  C221  .0158(4)  .1612(3)  .1472(3)  .0431(9) Uani d . 1 . C
  C222  .0801(5)  .0807(3)  .1687(3)  .0570(12) Uani d . 1 . C
  H222  .1547  .0819  .2083  .068 Uiso calc R 1 . H
  C223  .0357(6)  -.0018(3)  .1324(4)  .0686(16) Uani d . 1 . C
  H223  .0801  -.0561  .1475  .082 Uiso calc R 1 . H
  C224  -.0725(6)  -.0042(4)  .0747(4)  .0749(19) Uani d . 1 . C
  H224  -.1013  -.0596  .0484  .090 Uiso calc R 1 . H
  C225  -.1390(6)  .0752(5)  .0554(3)  .0735(18) Uani d . 1 . C
  H225  -.2152  .0725  .0177  .088 Uiso calc R 1 . H
  C226  -.0963(5)  .1589(4)  .0901(3)  .0563(12) Uani d . 1 . C
  H226  -.1419  .2128  .0756  .068 Uiso calc R 1 . H
  O11  .7740(4)  .2668(3)  .3144(3)  .0755(11) Uani d . 1 . O
  C12  .7226(5)  .1867(5)  .2718(4)  .0756(17) Uani d . 1 . C
  H12A  .7279  .1887  .2171  .091 Uiso calc R 1 . H
  H12B  .6383  .1811  .2696  .091 Uiso calc R 1 . H
  C13  .7935(6)  .1077(5)  .3167(4)  .086(2) Uani d . 1 . C
  H13A  .8629  .0945  .2982  .104 Uiso calc R 1 . H
  H13B  .7441  .0523  .3111  .104 Uiso calc R 1 . H
  C14  .8318(6)  .1418(5)  .4018(4)  .091(2) Uani d . 1 . C
  H14B  .7858  .1114  .4330  .110 Uiso calc R 1 . H
  H14A  .9171  .1301  .4272  .110 Uiso calc R 1 . H
  C15  .8069(7)  .2426(5)  .3960(4)  .0823(19) Uani d . 1 . C
  H15B  .7418  .2572  .4185  .099 Uiso calc R 1 . H
  H15A  .8783  .2768  .4258  .099 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
  Ni  .0251(3)  .0260(3)  .0406(4)  -.0004(2)  .0114(3)  .0010(2)
  Br1  .0351(2)  .0410(3)  .0558(3)  -.00752(16)  .02150(19)  -.00123(17)
  Br2  .0391(3)  .0500(3)  .0402(3)  .00253(17)  .00951(18)  -.00166(17)
  P1  .0271(4)  .0251(4)  .0400(5)  .0000(3)  .0104(4)  -.0008(3)
  P2  .0263(4)  .0319(5)  .0444(5)  -.0032(3)  .0115(4)  .0006(4)
  C1  .0346(19)  .0351(19)  .045(2)  .0023(15)  .0159(16)  -.0022(16)
  C2  .0330(19)  .040(2)  .048(2)  -.0032(16)  .0164(17)  .0032(17)
  C111  .0350(18)  .0301(18)  .0383(19)  .0001(15)  .0066(15)  .0028(14)
  C112  .046(2)  .032(2)  .071(3)  .0010(18)  .012(2)  -.0061(19)
  C113  .072(3)  .033(2)  .075(3)  -.007(2)  .010(3)  -.012(2)
  C114  .064(3)  .044(2)  .055(3)  -.022(2)  -.002(2)  .004(2)
  C115  .043(2)  .059(3)  .051(2)  -.017(2)  -.0003(19)  .011(2)
  C116  .035(2)  .043(2)  .051(2)  -.0040(16)  .0078(17)  .0047(18)
  C121  .0301(17)  .0286(17)  .0388(19)  -.0024(13)  .0124(14)  .0009(14)
  C122  .048(2)  .037(2)  .048(2)  .0065(18)  .0145(19)  -.0012(17)
  C123  .054(2)  .039(2)  .045(2)  .0072(19)  .0128(19)  .0061(17)
  C124  .043(2)  .033(2)  .057(2)  .0056(17)  .0163(19)  .0111(17)
  C125  .041(2)  .0261(18)  .061(3)  .0031(15)  .0203(18)  .0023(17)
  C126  .0324(17)  .0281(17)  .044(2)  -.0010(14)  .0114(15)  .0008(15)
  C211  .0267(17)  .038(2)  .050(2)  -.0014(15)  .0105(15)  -.0011(17)
  C212  .036(2)  .057(3)  .079(3)  .003(2)  .025(2)  .009(2)
  C213  .030(2)  .078(4)  .085(4)  .010(2)  .020(2)  .001(3)
  C214  .037(2)  .052(3)  .073(3)  .011(2)  .004(2)  -.009(2)
  C215  .050(2)  .040(2)  .071(3)  .008(2)  .016(2)  .003(2)
  C216  .037(2)  .040(2)  .063(3)  .0011(17)  .0182(19)  .0005(19)
  C221  .040(2)  .041(2)  .052(2)  -.0136(17)  .0185(18)  -.0038(17)
  C222  .053(3)  .036(2)  .085(4)  -.008(2)  .027(2)  -.001(2)
  C223  .091(4)  .035(2)  .097(4)  -.017(3)  .055(4)  -.009(2)
  C224  .108(5)  .061(3)  .071(3)  -.051(4)  .051(3)  -.020(3)
  C225  .079(4)  .084(4)  .055(3)  -.049(3)  .017(3)  -.014(3)
  C226  .054(3)  .058(3)  .054(3)  -.017(2)  .012(2)  .000(2)
  O11  .091(3)  .067(3)  .070(3)  -.014(2)  .027(2)  .0020(19)
  C12  .052(3)  .087(4)  .081(4)  -.018(3)  .011(3)  .013(3)
  C13  .067(4)  .067(4)  .111(5)  .004(3)  .006(4)  -.002(4)
  C14  .067(4)  .108(6)  .087(5)  .006(4)  .004(3)  .020(4)
  C15  .079(4)  .102(5)  .066(4)  .015(4)  .023(3)  .004(3)
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
  Ni P2 . 2.1573(14) y
  Ni P1 . 2.1603(14) y
  Ni Br1 . 2.3212(12) y
  Ni Br2 . 2.3419(12) y
  P1 C121 . 1.808(4) ?
  P1 C111 . 1.811(4) ?
  P1 C1 . 1.827(4) ?
  P2 C211 . 1.814(4) ?
  P2 C221 . 1.816(4) ?
  P2 C2 . 1.826(4) ?
  C1 C2 . 1.522(5) ?
  C1 H1A .  .9800 ?
  C1 H1B .  .9800 ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  C111 C112 . 1.397(6) ?
  C111 C116 . 1.403(5) ?
  C112 C113 . 1.379(6) ?
  C112 H112 .  .9400 ?
  C113 C114 . 1.382(8) ?
  C113 H113 .  .9400 ?
  C114 C115 . 1.379(7) ?
  C114 H114 .  .9400 ?
  C115 C116 . 1.382(6) ?
  C115 H115 .  .9400 ?
  C116 H116 .  .9400 ?
  C121 C126 . 1.383(5) ?
  C121 C122 . 1.397(6) ?
  C122 C123 . 1.383(6) ?
  C122 H122 .  .9400 ?
  C123 C124 . 1.389(6) ?
  C123 H123 .  .9400 ?
  C124 C125 . 1.364(6) ?
  C124 H124 .  .9400 ?
  C125 C126 . 1.394(5) ?
  C125 H125 .  .9400 ?
  C126 H126 .  .9400 ?
  C211 C216 . 1.381(6) ?
  C211 C212 . 1.396(6) ?
  C212 C213 . 1.392(7) ?
  C212 H212 .  .9400 ?
  C213 C214 . 1.362(8) ?
  C213 H213 .  .9400 ?
  C214 C215 . 1.368(7) ?
  C214 H214 .  .9400 ?
  C215 C216 . 1.394(6) ?
  C215 H215 .  .9400 ?
  C216 H216 .  .9400 ?
  C221 C222 . 1.383(7) ?
  C221 C226 . 1.394(7) ?
  C222 C223 . 1.385(7) ?
  C222 H222 .  .9400 ?
  C223 C224 . 1.366(9) ?
  C223 H223 .  .9400 ?
  C224 C225 . 1.378(9) ?
  C224 H224 .  .9400 ?
  C225 C226 . 1.387(7) ?
  C225 H225 .  .9400 ?
  C226 H226 .  .9400 ?
  O11 C15 . 1.413(7) ?
  O11 C12 . 1.419(7) ?
  C12 C13 . 1.496(9) ?
  C12 H12A .  .9800 ?
  C12 H12B .  .9800 ?
  C13 C14 . 1.511(10) ?
  C13 H13A .  .9800 ?
  C13 H13B .  .9800 ?
  C14 C15 . 1.493(10) ?
  C14 H14B .  .9800 ?
  C14 H14A .  .9800 ?
  C15 H15B .  .9800 ?
  C15 H15A .  .9800 ?