data_2011757 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 149 _journal_page_last 150 _publ_section_title ; A dinuclear \m-pyrazolato-N,N'-bridged dinickel(II) complex of 1,3-bis(5-chlorosalicylideneamino)propan-2-ol ; loop_ _publ_author_name 'Elerman, Yal\;c\?in' 'Kara, H\"ulya' 'Prout, Keith' 'Chipindale, Ann' _chemical_formula_moiety 'C22 H20 Cl2 N4 Ni2 O3' _chemical_formula_sum 'C22 H20 Cl2 N4 Ni2 O3' _chemical_formula_iupac '[Ni2 (C17 H13 Cl2 N2 O3) (C5 H7 N2)]' _chemical_formula_weight 576.70 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 7.492(3) _cell_length_b 28.929(7) _cell_length_c 10.334(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2239.8(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.71 _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 Ni1 .11467(10) .69543(3) .31511(7) .0561(3) Uani d . 1 . . Ni Cl1 -.1578(2) .46218(5) .18574(15) .0855(5) Uani d . 1 . . Cl O2 .1756(6) .7500 .2335(4) .0610(11) Uani d S 1 . . O O1 .0416(5) .64295(12) .3938(3) .0665(9) Uani d . 1 . . O N1 .0982(5) .67114(14) .1479(4) .0600(10) Uani d . 1 . . N N2 .1425(4) .72652(14) .4771(3) .0534(9) Uani d . 1 . . N C1 -.0007(5) .60325(18) .3415(5) .0544(12) Uani d . 1 . . C C2 -.0579(7) .56695(19) .4222(6) .0721(14) Uani d . 1 . . C H2 -.0607 .5714 .5113 .108 Uiso calc R 1 . . H C3 -.1087(8) .5257(2) .3727(5) .0727(15) Uani d . 1 . . C H3 -.1480 .5027 .4288 .109 Uiso calc R 1 . . H C4 -.1041(7) .51684(17) .2436(6) .0651(12) Uani d . 1 . . C C5 -.0524(7) .5505(2) .1591(5) .0692(14) Uani d . 1 . . C H5 -.0511 .5445 .0707 .104 Uiso calc R 1 . . H C6 .0000(6) .59511(18) .2062(5) .0598(13) Uani d . 1 . . C C7 .0496(6) .62977(18) .1156(5) .0588(12) Uani d . 1 . . C H7 .0471 .6223 .0280 .088 Uiso calc R 1 . . H C8 .1504(7) .70477(19) .0466(5) .0663(14) Uani d . 1 . . C H8A .0853 .6994 -.0332 .099 Uiso calc R 1 . . H H8B .2775 .7033 .0290 .099 Uiso calc R 1 . . H C9 .1002(10) .7500 .1061(6) .0661(19) Uani d S 1 . . C H9 -.0299 .7500 .1162 .099 Uiso calc SR 1 . . H C10 .1876(6) .71168(19) .5976(5) .0631(13) Uani d . 1 . . C C11 .2110(11) .7500 .6742(6) .074(2) Uani d S 1 . . C H11 .2379 .7500 .7620 .110 Uiso calc SR 1 . . H C12 .1989(9) .6619(2) .6404(6) .0912(19) Uani d . 1 . . C H12A .1779 .6420 .5676 .137 Uiso calc R 1 . . H H12B .1105 .6561 .7057 .137 Uiso calc R 1 . . H H12C .3154 .6559 .6751 .137 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 .0556(4) .0573(5) .0555(5) .0029(4) .0002(4) -.0005(4) Cl1 .0943(10) .0701(8) .0922(10) -.0158(7) -.0047(8) -.0078(9) O2 .077(3) .058(3) .049(2) .000 -.002(2) .000 O1 .085(2) .055(2) .060(2) -.0003(18) .0077(18) -.0028(18) N1 .066(2) .054(2) .061(2) -.002(2) .017(2) -.0034(19) N2 .0424(16) .069(3) .0489(19) -.0014(17) -.0011(15) -.0060(18) C1 .043(2) .061(3) .059(3) .019(2) .012(2) .005(2) C2 .076(3) .065(3) .075(3) .004(3) -.003(3) .001(3) C3 .087(4) .071(3) .061(3) -.016(3) -.004(3) -.001(3) C4 .074(3) .048(2) .073(3) -.006(3) .007(3) .005(3) C5 .072(3) .077(4) .058(3) .004(3) .001(2) -.007(3) C6 .048(2) .069(3) .063(3) .010(2) -.008(2) .000(3) C7 .047(2) .068(3) .061(3) -.003(2) .003(2) .000(3) C8 .065(3) .079(4) .056(3) .002(3) -.002(2) -.010(3) C9 .069(4) .088(5) .041(3) .000 -.009(3) .000 C10 .043(2) .081(3) .065(3) -.002(2) -.001(2) -.009(3) C11 .092(5) .090(6) .038(4) .000 -.001(4) .000 C12 .109(5) .095(5) .070(4) .007(4) -.009(3) .024(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 Ni1 O1 . 1.807(4) y Ni1 O2 . 1.847(2) y Ni1 N1 . 1.869(4) y Ni1 N2 . 1.912(4) y Cl1 C4 . 1.738(5) ? O2 C9 . 1.432(8) ? O2 Ni1 7_575 1.847(2) ? O1 C1 . 1.308(6) ? N1 C7 . 1.295(6) ? N1 C8 . 1.482(7) ? N2 N2 7_575 1.358(8) y N2 C10 . 1.360(6) ? C1 C2 . 1.407(7) ? C1 C6 . 1.418(7) ? C2 C3 . 1.353(7) ? C2 H2 . .9300 ? C3 C4 . 1.359(7) ? C3 H3 . .9300 ? C4 C5 . 1.365(7) ? C5 C6 . 1.434(7) ? C5 H5 . .9300 ? C6 C7 . 1.421(7) ? C7 H7 . .9300 ? C8 C9 . 1.494(6) ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 C8 7_575 1.494(6) ? C9 H9 . .9800 ? C10 C11 . 1.373(6) ? C10 C12 . 1.509(8) ? C11 C10 7_575 1.373(6) ? C11 H11 . .9300 ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ?