#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200411.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200411
loop_
_publ_author_name
'Odoko, Mamiko'
'Muranishi, Yasunori'
'Okabe, Nobuo'
_publ_section_title
;
 <i>trans</i>-Diaquabis(quinoline-2-carboxylato-<i>N</i>,<i>O</i>)nickel(II)--water--ethanol
 (1/2/2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m269
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ni (C10 H6 N O2)2 (H2 O1)2], 2C2 H6 O, 2H2 O'
_chemical_formula_moiety         'C20 H16 N2 Ni O6, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C24 H32 N2 Ni O10'
_chemical_formula_weight         567.21
_chemical_melting_point          429.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.250(10)
_cell_angle_beta                 107.399(9)
_cell_angle_gamma                78.470(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9780(10)
_cell_length_b                   11.073(2)
_cell_length_c                   7.2349(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     653.60(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .008
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3199
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .800
_exptl_absorpt_correction_T_max  .923
_exptl_absorpt_correction_T_min  .822
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             298.00
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .80
_refine_diff_density_min         -.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2838
_refine_ls_R_factor_gt           .0333
_refine_ls_shift/su_max          -.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1183
_reflns_number_gt                2838
_reflns_number_total             3010
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    cf6071.cif
_[local]_cod_data_source_block   I
_cod_original_cell_volume        653.60(10)
_cod_database_code               2200411
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_type_symbol
Ni1 .5000 .5000 .5000 .02580(10) Uani d S 1.00 Ni
O1 .5352(2) .39250(10) .6958(2) .0331(3) Uani d . 1.00 O
O2 .4378(2) .34310(10) .9086(2) .0408(3) Uani d . 1.00 O
O3 .6055(2) .64440(10) .7256(2) .0351(3) Uani d . 1.00 O
O4 .5064(3) .1314(2) .3791(3) .0681(6) Uani d . 1.00 O
O5 .4145(3) .8917(2) 1.2104(3) .0684(5) Uani d . 1.00 O
N1 .2837(2) .55830(10) .5992(2) .0277(3) Uani d . 1.00 N
C2 .2886(2) .5009(2) .7389(2) .0291(3) Uani d . 1.00 C
C3 .1692(2) .5224(2) .8377(3) .0383(4) Uani d . 1.00 C
C4 .0387(2) .6053(2) .7861(3) .0419(4) Uani d . 1.00 C
C5 .0266(2) .6678(2) .6366(3) .0352(4) Uani d . 1.00 C
C6 -.1071(2) .7542(2) .5749(4) .0466(5) Uani d . 1.00 C
C7 -.1148(3) .8124(2) .4295(4) .0545(6) Uani d . 1.00 C
C8 .0103(3) .7862(3) .3390(4) .0566(6) Uani d . 1.00 C
C9 .1416(3) .7035(2) .3938(4) .0450(5) Uani d . 1.00 C
C10 .1529(2) .6424(2) .5453(3) .0312(3) Uani d . 1.00 C
C11 .4317(2) .4056(2) .7868(2) .0296(3) Uani d . 1.00 C
C12 .2305(5) .9610(4) .9342(6) .0990(10) Uani d . 1.00 C
C13 .2565(4) .9005(3) 1.0960(6) .0823(9) Uani d . 1.00 C
H3 .1901 .4751 .9415 .0511 Uiso calc . 1.00 H
H4 -.0572 .6153 .8468 .0511 Uiso calc . 1.00 H
H6 -.2023 .7710 .6370 .0511 Uiso calc . 1.00 H
H7 -.2151 .8636 .3734 .0511 Uiso calc . 1.00 H
H8 -.0027 .8248 .2243 .0511 Uiso calc . 1.00 H
H9 .2290 .6903 .3313 .0511 Uiso calc . 1.00 H
H10 .5612 .7192 .6981 .0511 Uiso calc . 1.00 H
H11 .5894 .6430 .8413 .0511 Uiso calc . 1.00 H
H12 .4791 .0550 .3021 .0511 Uiso calc . 1.00 H
H13 .5479 .1440 .5142 .0511 Uiso calc . 1.00 H
H14 .1232 .9644 .8633 .1271 Uiso calc . 1.00 H
H15 .2945 .9144 .8486 .1271 Uiso calc . 1.00 H
H16 .2580 1.0453 .9873 .1271 Uiso calc . 1.00 H
H17 .1933 .9499 1.1827 .1069 Uiso calc . 1.00 H
H18 .2258 .8187 1.0426 .1069 Uiso calc . 1.00 H
H19 .4717 .8206 1.1697 .0511 Uiso calc . 1.00 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 .0299(2) .0274(2) .0244(2) -.00090(10) .01120(10) .01040(10)
O1 .0358(6) .0367(6) .0326(6) .0028(5) .0146(5) .0165(5)
O2 .0566(8) .0414(7) .0338(7) -.0024(6) .0194(6) .0181(6)
O3 .0445(7) .0362(6) .0297(6) -.0080(5) .0154(5) .0076(5)
O4 .107(2) .0401(9) .0503(10) -.0139(10) .0070(10) .0109(7)
O5 .0870(10) .0352(8) .0650(10) -.0006(8) -.0013(10) .0111(7)
N1 .0303(7) .0277(6) .0282(7) -.0041(5) .0117(5) .0069(5)
C2 .0336(8) .0301(8) .0258(7) -.0065(6) .0104(6) .0054(6)
C3 .0419(9) .0437(10) .0372(9) -.0059(8) .0193(8) .0120(8)
C4 .0382(9) .0470(10) .0470(10) -.0061(8) .0237(8) .0076(8)
C5 .0303(8) .0349(9) .0404(9) -.0054(7) .0128(7) .0037(7)
C6 .0325(9) .0460(10) .0620(10) .0021(8) .0181(9) .0112(9)
C7 .0360(10) .0530(10) .073(2) .0100(9) .0140(10) .0240(10)
C8 .0440(10) .0630(10) .073(2) .0140(10) .0190(10) .0420(10)
C9 .0381(10) .0490(10) .0560(10) .0065(8) .0186(9) .0271(10)
C10 .0290(8) .0301(8) .0355(9) -.0030(6) .0100(6) .0080(6)
C11 .0394(8) .0288(8) .0233(7) -.0068(7) .0101(6) .0067(6)
C12 .096(3) .108(3) .091(3) -.021(2) -.012(2) .054(2)
C13 .076(2) .069(2) .103(3) -.012(2) .018(2) .026(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .003 .002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H .000 .000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O .011 .006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N .006 .003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni .339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 2_666 180.0 no
O1 Ni1 O3 . 90.84(5) yes
O1 Ni1 O3 2_666 89.16(5) no
O1 Ni1 N1 . 78.53(6) yes
O1 Ni1 N1 2_666 101.47(6) no
O3 Ni1 O3 2_666 180.0 no
O3 Ni1 N1 . 90.07(6) yes
O3 Ni1 N1 2_666 89.93(6) no
N1 Ni1 N1 2_666 180.0 no
Ni1 O1 C11 . 118.10(10) yes
Ni1 O3 H10 . 109.3 no
Ni1 O3 H11 . 109.5 no
H10 O3 H11 . 108.1 no
H12 O4 H13 . 121.6 no
C13 O5 H19 . 113.8 no
Ni1 N1 C2 . 110.30(10) yes
Ni1 N1 C10 . 131.70(10) yes
C2 N1 C10 . 117.9(2) yes
N1 C2 C3 . 123.9(2) yes
N1 C2 C11 . 115.9(2) yes
C3 C2 C11 . 120.2(2) yes
C2 C3 C4 . 118.9(2) yes
C2 C3 H3 . 115.1 no
C4 C3 H3 . 125.9 no
C3 C4 C5 . 119.5(2) yes
C3 C4 H4 . 120.1 no
C5 C4 H4 . 120.1 no
C4 C5 C6 . 122.1(2) yes
C4 C5 C10 . 118.3(2) yes
C6 C5 C10 . 119.6(2) yes
C5 C6 C7 . 120.4(2) yes
C5 C6 H6 . 120.3 no
C7 C6 H6 . 119.2 no
C6 C7 C8 . 119.7(2) yes
C6 C7 H7 . 119.9 no
C8 C7 H7 . 119.8 no
C7 C8 C9 . 121.8(3) yes
C7 C8 H8 . 117.8 no
C9 C8 H8 . 120.2 no
C8 C9 C10 . 119.6(2) yes
C8 C9 H9 . 119.6 no
C10 C9 H9 . 120.7 no
N1 C10 C5 . 121.4(2) yes
N1 C10 C9 . 119.7(2) yes
C5 C10 C9 . 118.9(2) yes
O1 C11 O2 . 124.4(2) yes
O1 C11 C2 . 117.1(2) yes
O2 C11 C2 . 118.5(2) yes
C13 C12 H14 . 109.5 no
C13 C12 H15 . 109.3 no
C13 C12 H16 . 109.2 no
H14 C12 H15 . 110.2 no
H14 C12 H16 . 109.4 no
H15 C12 H16 . 109.3 no
O5 C13 C12 . 113.2(4) yes
O5 C13 H17 . 107.6 no
O5 C13 H18 . 109.4 no
C12 C13 H17 . 108.2 no
C12 C13 H18 . 108.5 no
H17 C13 H18 . 109.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 2.013(2) yes
Ni1 O3 2.0820(10) yes
Ni1 N1 2.185(2) yes
O1 C11 1.255(3) yes
O2 C11 1.247(3) yes
O3 H10 .893 no
O3 H11 .896 no
O4 H12 .908 no
O4 H13 .917 no
O5 C13 1.412(4) yes
O5 H19 .877 no
N1 C2 1.323(3) yes
N1 C10 1.375(2) yes
C2 C3 1.406(3) yes
C2 C11 1.510(2) yes
C3 C4 1.362(3) yes
C3 H3 .985 no
C4 C5 1.407(4) yes
C4 H4 1.053 no
C5 C6 1.419(3) yes
C5 C10 1.420(3) yes
C6 C7 1.358(4) yes
C6 H6 1.042 no
C7 C8 1.407(4) yes
C7 H7 1.002 no
C8 C9 1.370(3) yes
C8 H8 1.002 no
C9 C10 1.411(4) yes
C9 H9 .986 no
C12 C13 1.444(7) yes
C12 H14 .945 no
C12 H15 .946 no
C12 H16 .956 no
C13 H17 .954 no
C13 H18 .942 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 O5 3.318(3) 2_667
O1 O2 3.464(2) 2_667
O2 O5 2.704(2) 2_667
O2 O3 2.750(2) 2_667
O2 C11 3.209(2) 2_667
O2 C2 3.318(2) 2_667
O2 C13 3.444(4) 2_667
O2 C7 3.571(3) 2_566
O4 O5 2.771(3) 1_544
O4 O5 2.912(3) 2_667
O4 C13 3.519(4) 1_544
O5 C11 3.309(2) 2_667
C2 C6 3.438(3) 2_566
C4 C10 3.460(3) 2_566
C11 C11 3.247(3) 2_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O1 C11 O2 . . . 178.50(10) yes
Ni1 O1 C11 C2 . . . .6(2) yes
Ni1 O1 C11 O2 2_666 2_666 2_666 -178.50(10) yes
Ni1 O1 C11 C2 2_666 2_666 2_666 -.6(2) yes
Ni1 N1 C2 C3 . . . 177.60(10) yes
Ni1 N1 C2 C11 . . . -3.7(2) yes
Ni1 N1 C10 C5 . . . -178.10(10) yes
Ni1 N1 C10 C9 . . . 3.1(2) yes
Ni1 N1 C2 C3 2_666 2_666 2_666 -177.60(10) yes
Ni1 N1 C2 C11 2_666 2_666 2_666 3.7(2) yes
Ni1 N1 C10 C5 2_666 2_666 2_666 178.10(10) yes
Ni1 N1 C10 C9 2_666 2_666 2_666 -3.1(2) yes
O1 Ni1 N1 C2 . . . 3.10(10) yes
O1 Ni1 N1 C10 . . . -178.50(10) yes
O1 Ni1 N1 C2 . 2_666 2_666 176.90(10) yes
O1 Ni1 N1 C10 . 2_666 2_666 -1.50(10) yes
O1 C11 C2 N1 . . . 2.3(2) yes
O1 C11 C2 C3 . . . -178.8(2) yes
O2 C11 C2 N1 . . . -175.70(10) yes
O2 C11 C2 C3 . . . 3.1(2) yes
O3 Ni1 O1 C11 . . . 88.00(10) yes
O3 Ni1 O1 C11 . 2_666 2_666 92.00(10) yes
O3 Ni1 N1 C2 . . . -87.80(10) yes
O3 Ni1 N1 C10 . . . 90.60(10) yes
O3 Ni1 N1 C2 . 2_666 2_666 -92.20(10) yes
O3 Ni1 N1 C10 . 2_666 2_666 89.40(10) yes
N1 Ni1 O1 C11 . . . -2.00(10) yes
N1 Ni1 O1 C11 . 2_666 2_666 -178.00(10) yes
N1 C2 C3 C4 . . . 1.2(3) yes
N1 C10 C5 C4 . . . .5(2) yes
N1 C10 C5 C6 . . . -179.3(2) yes
N1 C10 C9 C8 . . . 179.3(2) yes
C2 N1 C10 C5 . . . .2(2) yes
C2 N1 C10 C9 . . . -178.6(2) yes
C2 C3 C4 C5 . . . -.3(3) yes
C3 C2 N1 C10 . . . -1.1(2) yes
C3 C4 C5 C6 . . . 179.3(2) yes
C3 C4 C5 C10 . . . -.5(3) yes
C4 C3 C2 C11 . . . -177.6(2) yes
C4 C5 C6 C7 . . . -179.8(2) yes
C4 C5 C10 C9 . . . 179.4(2) yes
C5 C6 C7 C8 . . . .3(3) yes
C5 C10 C9 C8 . . . .5(3) yes
C6 C5 C10 C9 . . . -.4(3) yes
C6 C7 C8 C9 . . . -.3(4) yes
C7 C6 C5 C10 . . . .0(3) yes
C7 C8 C9 C10 . . . -.1(3) yes
C10 N1 C2 C11 . . . 177.70(10) yes