#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013314.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_2013314
loop_
_publ_author_name
'Okabe, Nobuo'
'Muranishi, Yasunori'
_publ_section_title
;
 Cobalt(II) and nickel(II) complexes of quinoline-2-carboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m230
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C10 H6 N O2)2 (H2 O)2], 2C H4 O, 2H2 O'
_chemical_formula_moiety         'C20 H16 Co N2 O6, 2C H4 O, 2H2 O'
_chemical_formula_sum            'C22 H28 Co N2 O10'
_chemical_formula_weight         539.39
_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                76.35(2)
_cell_angle_beta                 74.38(2)
_cell_angle_gamma                69.86(2)
_cell_formula_units_Z            1
_cell_length_a                   7.170(2)
_cell_length_b                   8.965(2)
_cell_length_c                   10.827(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.7
_cell_volume                     621.3(3)
_computing_cell_refinement
'MSC/AFC MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction        'TEXSAN (Molecular Structure & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3034
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        38.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             281.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2855
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0516P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                1677
_reflns_number_total             2855
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    ln1166.cif
_[local]_cod_data_source_block   I
_cod_database_code               2013314
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
Co1 0.5000 0.0000 1.0000 0.0316(2) Uani d S 1.00 Co
O1 0.7014(3) -0.0386(3) 1.1129(2) 0.0391(5) Uani d . 1.00 O
O1M 0.1892(5) 0.1187(4) 0.5964(3) 0.0740(9) Uani d . 1.00 O
O1W 0.7316(3) -0.1082(3) 0.8507(2) 0.0423(6) Uani d . 1.00 O
O2 0.9090(3) 0.0582(3) 1.1682(2) 0.0476(6) Uani d . 1.00 O
O2W 0.6247(4) 0.0316(4) 0.6181(3) 0.0719(9) Uani d . 1.00 O
N1 0.5976(4) 0.2212(3) 0.9371(2) 0.0316(6) Uani d . 1.00 N
C1 0.7362(5) 0.2139(4) 0.9997(3) 0.0355(7) Uani d . 1.00 C
C2 0.8304(5) 0.3343(4) 0.9772(4) 0.0442(9) Uani d . 1.00 C
C3 0.7746(5) 0.4673(4) 0.8875(4) 0.0490(9) Uani d . 1.00 C
C4 0.6286(5) 0.4811(4) 0.8194(3) 0.0418(8) Uani d . 1.00 C
C5 0.5646(6) 0.6153(4) 0.7241(4) 0.0570(10) Uani d . 1.00 C
C6 0.4230(8) 0.6226(5) 0.6604(4) 0.0710(10) Uani d . 1.00 C
C7 0.3348(7) 0.4980(5) 0.6883(4) 0.0680(10) Uani d . 1.00 C
C8 0.3916(6) 0.3663(4) 0.7795(4) 0.0513(10) Uani d . 1.00 C
C9 0.5401(5) 0.3542(4) 0.8462(3) 0.0361(7) Uani d . 1.00 C
C10 0.7883(5) 0.0664(4) 1.1006(3) 0.0358(7) Uani d . 1.00 C
C11 0.0264(8) 0.2507(7) 0.5727(6) 0.105(2) Uani d . 1.00 C
H1A 0.6925 -0.0612 0.7755 0.0580 Uiso calc . 1.00 H
H1B 0.8477 -0.0975 0.8562 0.0580 Uiso calc . 1.00 H
H1M 0.1550 0.0625 0.6648 0.1109 Uiso calc . 1.00 H
H2 0.9288 0.3236 1.0225 0.0531 Uiso calc . 1.00 H
H2A 0.6886 0.0064 0.5396 0.0923 Uiso calc . 1.00 H
H2B 0.4915 0.0710 0.6299 0.0923 Uiso calc . 1.00 H
H3 0.8342 0.5490 0.8718 0.0587 Uiso calc . 1.00 H
H5 0.6210 0.6993 0.7053 0.0686 Uiso calc . 1.00 H
H6 0.3837 0.7110 0.5976 0.0848 Uiso calc . 1.00 H
H7 0.2365 0.5050 0.6443 0.0816 Uiso calc . 1.00 H
H8 0.3316 0.2846 0.7973 0.0615 Uiso calc . 1.00 H
H11A -0.0210 0.3101 0.6439 0.1261 Uiso calc . 1.00 H
H11B -0.0808 0.2157 0.5634 0.1261 Uiso calc . 1.00 H
H11C 0.0676 0.3183 0.4942 0.1261 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
Co1 0.0327(4) 0.0297(4) 0.0355(4) -0.0130(3) -0.0124(3) 0.0009(3)
O1 0.0440(10) 0.0350(10) 0.0450(10) -0.0200(10) -0.0190(10) 0.0050(10)
O1M 0.064(2) 0.093(3) 0.048(2) -0.008(2) -0.0090(10) -0.005(2)
O1W 0.0400(10) 0.0450(10) 0.0470(10) -0.0180(10) -0.0090(10) -0.0080(10)
O2 0.0430(10) 0.060(2) 0.0490(10) -0.0230(10) -0.0200(10) -0.0020(10)
O2W 0.062(2) 0.092(2) 0.051(2) -0.009(2) -0.0120(10) -0.012(2)
N1 0.0320(10) 0.0260(10) 0.0340(10) -0.0080(10) -0.0050(10) -0.0040(10)
C1 0.035(2) 0.032(2) 0.038(2) -0.0080(10) -0.0040(10) -0.0090(10)
C2 0.044(2) 0.044(2) 0.054(2) -0.026(2) -0.008(2) -0.010(2)
C3 0.051(2) 0.037(2) 0.061(2) -0.026(2) 0.000(2) -0.006(2)
C4 0.049(2) 0.027(2) 0.045(2) -0.016(2) 0.002(2) -0.004(2)
C5 0.076(3) 0.029(2) 0.059(3) -0.018(2) -0.007(2) 0.005(2)
C6 0.101(4) 0.038(2) 0.067(3) -0.021(2) -0.031(3) 0.018(2)
C7 0.090(3) 0.049(3) 0.069(3) -0.023(2) -0.042(3) 0.015(2)
C8 0.063(2) 0.038(2) 0.054(2) -0.018(2) -0.022(2) 0.007(2)
C9 0.042(2) 0.025(2) 0.037(2) -0.0090(10) -0.0030(10) -0.0040(10)
C10 0.026(2) 0.042(2) 0.037(2) -0.0080(10) -0.0030(10) -0.009(2)
C11 0.085(4) 0.085(4) 0.097(4) 0.008(3) -0.002(3) 0.005(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.349 0.972
;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 Co1 O1 2_657 180.0 no
O1 Co1 O1W . 92.03(9) yes
O1 Co1 O1W 2_657 87.97(9) no
O1 Co1 N1 . 77.36(10) yes
O1 Co1 N1 2_657 102.64(10) no
O1W Co1 O1W 2_657 180.0 no
O1W Co1 N1 . 89.64(9) no
O1W Co1 N1 2_657 90.36(9) no
N1 Co1 N1 2_657 180.0 no
Co1 O1 C10 . 119.0(2) no
C11 O1M H1M . 109.5 no
Co1 O1W H1A . 107.2 no
Co1 O1W H1B . 108.0 no
H1A O1W H1B . 114.5 no
H2A O2W H2B . 115.6 no
Co1 N1 C1 . 110.7(2) no
Co1 N1 C9 . 130.7(3) no
C1 N1 C9 . 118.6(3) no
N1 C1 C2 . 123.5(3) no
N1 C1 C10 . 115.8(3) no
C2 C1 C10 . 120.7(3) no
C1 C2 C3 . 118.6(4) no
C1 C2 H2 . 120.7 no
C3 C2 H2 . 120.7 no
C2 C3 C4 . 120.1(4) no
C2 C3 H3 . 119.9 no
C4 C3 H3 . 119.9 no
C3 C4 C5 . 123.1(4) no
C3 C4 C9 . 118.4(3) no
C5 C4 C9 . 118.5(4) no
C4 C5 C6 . 120.8(4) no
C4 C5 H5 . 119.6 no
C6 C5 H5 . 119.6 no
C5 C6 C7 . 120.5(4) no
C5 C6 H6 . 119.8 no
C7 C6 H6 . 119.8 no
C6 C7 C8 . 120.8(5) no
C6 C7 H7 . 119.6 no
C8 C7 H7 . 119.6 no
C7 C8 C9 . 120.1(4) no
C7 C8 H8 . 119.9 no
C9 C8 H8 . 119.9 no
N1 C9 C4 . 120.7(3) no
N1 C9 C8 . 119.9(3) no
C4 C9 C8 . 119.3(3) no
O1 C10 O2 . 124.5(3) no
O1 C10 C1 . 117.1(3) no
O2 C10 C1 . 118.4(4) no
O1M C11 H11A . 109.5 no
O1M C11 H11B . 109.5 no
O1M C11 H11C . 109.5 no
H11A C11 H11B . 109.5 no
H11A C11 H11C . 109.5 no
H11B C11 H11C . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2.026(3) yes
Co1 O1W 2.120(2) yes
Co1 N1 2.224(3) yes
O1 C10 1.262(5) no
O1M C11 1.377(6) no
O1M H1M 0.820 no
O1W H1A 0.894 no
O1W H1B 0.889 no
O2 C10 1.250(5) no
O2W H2A 0.891 no
O2W H2B 0.881 no
N1 C1 1.322(5) no
N1 C9 1.373(4) no
C1 C2 1.405(6) no
C1 C10 1.509(4) no
C2 C3 1.363(5) no
C2 H2 0.930 no
C3 C4 1.393(6) no
C3 H3 0.930 no
C4 C5 1.418(5) no
C4 C9 1.422(6) no
C5 C6 1.349(8) no
C5 H5 0.930 no
C6 C7 1.402(8) no
C6 H6 0.930 no
C7 C8 1.367(5) no
C7 H7 0.930 no
C8 C9 1.402(6) no
C8 H8 0.930 no
C11 H11A 0.960 no
C11 H11B 0.960 no
C11 H11C 0.960 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 O2 3.526(3) 2_757
O1 C2 3.546(4) 2_757
O1M O2W 2.750(4) 2_656
O1W O2 2.711(4) 2_757
O2 C10 3.300(4) 2_757
O2 C1 3.325(4) 2_757
O2 C6 3.568(5) 2_667
O2W C11 3.501(6) 2_656
C1 C5 3.514(5) 2_667
C1 C10 3.537(4) 2_757
C2 C4 3.534(4) 2_667
C3 C9 3.486(5) 2_667
C10 C10 3.248(6) 2_757
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1A O2W . 0.89 1.83 2.719(4) 177
O1W H1B O2 2_757 0.89 1.84 2.711(3) 168
O1M H1M O2 2_657 0.82 1.90 2.720(4) 173
O2W H2A O1M 2_656 0.89 1.90 2.750(4) 160
O2W H2B O1M . 0.88 2.17 3.007(4) 158
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
Co1 O1 C10 O2 . . . 177.2(2) no
Co1 O1 C10 C1 . . . -0.8(3) no
Co1 O1 C10 O2 2_657 2_657 2_657 -177.2(2) no
Co1 O1 C10 C1 2_657 2_657 2_657 0.8(3) no
Co1 N1 C1 C2 . . . 178.0(2) no
Co1 N1 C1 C10 . . . -2.6(3) no
Co1 N1 C9 C4 . . . -178.2(2) no
Co1 N1 C9 C8 . . . 2.3(4) no
Co1 N1 C1 C2 2_657 2_657 2_657 -178.0(2) no
Co1 N1 C1 C10 2_657 2_657 2_657 2.6(3) no
Co1 N1 C9 C4 2_657 2_657 2_657 178.2(2) no
Co1 N1 C9 C8 2_657 2_657 2_657 -2.3(4) no
O1 Co1 N1 C1 . . . 1.8(2) no
O1 Co1 N1 C9 . . . -179.6(3) no
O1 Co1 N1 C1 . 2_657 2_657 178.2(2) no
O1 Co1 N1 C9 . 2_657 2_657 -0.4(3) no
O1 C10 C1 N1 . . . 2.4(4) no
O1 C10 C1 C2 . . . -178.2(3) no
O1W Co1 O1 C10 . . . 88.7(2) no
O1W Co1 O1 C10 . 2_657 2_657 91.3(2) no
O1W Co1 N1 C1 . . . -90.4(2) no
O1W Co1 N1 C9 . . . 88.3(2) no
O1W Co1 N1 C1 . 2_657 2_657 -89.6(2) no
O1W Co1 N1 C9 . 2_657 2_657 91.7(2) no
O2 C10 C1 N1 . . . -175.6(3) no
O2 C10 C1 C2 . . . 3.8(4) no
N1 Co1 O1 C10 . . . -0.5(2) no
N1 Co1 O1 C10 . 2_657 2_657 -179.5(2) no
N1 C1 C2 C3 . . . 1.0(5) no
N1 C9 C4 C3 . . . -0.1(4) no
N1 C9 C4 C5 . . . 179.7(3) no
N1 C9 C8 C7 . . . -179.6(3) no
C1 N1 C9 C4 . . . 0.4(4) no
C1 N1 C9 C8 . . . -179.2(3) no
C1 C2 C3 C4 . . . -0.7(5) no
C2 C1 N1 C9 . . . -0.8(4) no
C2 C3 C4 C5 . . . -179.5(3) no
C2 C3 C4 C9 . . . 0.3(5) no
C3 C2 C1 C10 . . . -178.3(3) no
C3 C4 C5 C6 . . . 179.8(4) no
C3 C4 C9 C8 . . . 179.5(3) no
C4 C5 C6 C7 . . . 0.6(6) no
C4 C9 C8 C7 . . . 0.9(5) no
C5 C4 C9 C8 . . . -0.8(5) no
C5 C6 C7 C8 . . . -0.6(6) no
C6 C5 C4 C9 . . . 0.0(5) no
C6 C7 C8 C9 . . . -0.2(6) no
C9 N1 C1 C10 . . . 178.5(2) no
C9 N1 C1 C10 . . . 178.5(2) no