#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008237.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_2008237
loop_
_publ_author_name
'Okabe, N.'
'Makino, T.'
_publ_section_title
;
trans-Diaquabis(quinoline-2-carboxylato-N,O)cobalt(II)--water--ethanol
(1/2/2)
;
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 300
_journal_page_last 302
_journal_volume 55
_journal_year 1999
_chemical_formula_iupac
'[Co (C10 H6 N1 O2)2 (H2 O1)2], 2H2 O1, 2C2 H6 O1'
_chemical_formula_moiety
' [Co(C10H6NO2)~2~(H2O)~2~](H2O)~2~(C2H5OH)~2~'
_chemical_formula_sum 'C24 H32 Co N2 O10'
_chemical_formula_weight 567.452
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_type_scat_source IntTabIV
_cell_angle_alpha 106.23(2)
_cell_angle_beta 108.02(2)
_cell_angle_gamma 78.09(2)
_cell_formula_units_Z 1
_cell_length_a 9.0270(10)
_cell_length_b 11.095(3)
_cell_length_c 7.275(2)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 296
_cell_measurement_theta_max 23.9
_cell_measurement_theta_min 21.1
_cell_volume 659.5(3)
_computing_cell_refinement 'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_structure_refinement TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device 'Rigaku AFC-5R'
_diffrn_measurement_method \w-2\q
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71069
_diffrn_reflns_av_R_equivalents 0.019
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 3226
_diffrn_reflns_theta_max 27.5
_diffrn_standards_decay_% -1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.702
_exptl_absorpt_correction_type none
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.429
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.52
_refine_diff_density_min -0.44
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_obs 1.500
_refine_ls_hydrogen_treatment mixed
_refine_ls_number_parameters 181
_refine_ls_number_reflns 2521
_refine_ls_R_factor_obs 0.063
_refine_ls_shift/esd_max 0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme 'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_wR_factor_obs 0.097
_reflns_number_observed 2521
_reflns_number_total 3035
_reflns_observed_criterion I>\s(I)
_[local]_cod_data_source_file da1034.cif
_[local]_cod_data_source_block da1034
_[local]_cod_chemical_formula_sum_orig 'C24 H32 N2 O10 Co'
_cod_original_cell_volume 659.5(2)
_cod_database_code 2008237
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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 0.0299(3) 0.0290(3) 0.0235(3) -0.0007(2) 0.0120(2) 0.0108(2)
O1 0.0570(10) 0.0430(10) 0.0320(10) -0.0020(10) 0.0210(10) 0.0190(10)
O2 0.0350(10) 0.0380(10) 0.0330(10) 0.0043(8) 0.0163(8) 0.0179(9)
O3 0.0460(10) 0.0410(10) 0.0290(10) -0.0100(10) 0.0170(10) 0.0060(10)
O4 0.088(2) 0.0400(10) 0.063(2) 0.0000(10) -0.001(2) 0.0110(10)
O5 0.097(2) 0.0440(10) 0.0550(10) -0.0130(10) 0.0120(10) 0.0150(10)
N1 0.0300(10) 0.0300(10) 0.0240(10) -0.0040(10) 0.0102(9) 0.0066(9)
C1 0.0380(10) 0.0290(10) 0.0220(10) -0.0050(10) 0.0110(10) 0.0050(10)
C2 0.0320(10) 0.0310(10) 0.0230(10) -0.0080(10) 0.0100(10) 0.0040(10)
C3 0.042(2) 0.048(2) 0.0340(10) -0.0080(10) 0.0190(10) 0.0120(10)
C4 0.037(2) 0.053(2) 0.042(2) -0.0070(10) 0.0230(10) 0.0060(10)
C5 0.029(2) 0.049(2) 0.059(2) 0.0010(10) 0.0180(10) 0.008(2)
C6 0.035(2) 0.053(2) 0.079(3) 0.011(2) 0.016(2) 0.027(2)
C7 0.045(2) 0.063(2) 0.070(2) 0.013(2) 0.020(2) 0.040(2)
C8 0.035(2) 0.041(2) 0.052(2) 0.0050(10) 0.0180(10) 0.026(2)
C9 0.0250(10) 0.0300(10) 0.0350(10) -0.0020(10) 0.0100(10) 0.0070(10)
C10 0.0290(10) 0.0350(10) 0.041(2) -0.0050(10) 0.0150(10) 0.0030(10)
C11 0.097(4) 0.120(5) 0.095(4) -0.022(3) -0.013(3) 0.056(3)
C12 0.077(3) 0.071(3) 0.109(4) -0.015(2) 0.017(3) 0.026(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 0 0.5 0.5
O1 0.0612(2) 0.6597(2) 0.0920(3)
O2 -0.0346(2) 0.6088(2) 0.3027(3)
O3 -0.1053(2) 0.3527(2) 0.2701(3)
O4 0.0890(4) 0.1076(2) 0.7873(4)
O5 1.0058(3) 0.1290(2) 0.3793(4)
N1 0.2181(2) 0.4422(2) 0.3980(3)
C1 0.0686(3) 0.5963(2) 0.2122(4)
C2 0.2116(3) 0.5004(2) 0.2589(4)
C3 0.3305(4) 0.4792(3) 0.1614(4)
C4 0.4599(4) 0.3963(3) 0.2131(4)
C5 0.6069(3) 0.2465(3) 0.4230(5)
C6 0.6148(4) 0.1876(4) 0.5672(6)
C7 0.4915(4) 0.2129(3) 0.6570(5)
C8 0.3608(3) 0.2963(3) 0.6012(5)
C9 0.3486(3) 0.3577(3) 0.4514(4)
C10 0.4739(3) 0.3327(3) 0.3609(4)
C11 0.2705(6) 0.0398(5) 1.0664(8)
C12 0.2455(6) 0.0996(4) 0.9069(8)
H(3) 0.3201 0.5223 0.0614
H(4) 0.5414 0.3809 0.1490
H(5) 0.6912 0.2293 0.3635
H(6) 0.7044 0.1289 0.6072
H(7) 0.4989 0.1721 0.7584
H(8) 0.2786 0.3127 0.6640
H(9) -0.084(5) 0.347(4) 0.169(6)
H(10) -0.066(5) 0.260(4) 0.306(6)
H(11) 0.3787 0.0403 1.1397
H(12) 0.2502 -0.0451 1.0108
H(13) 0.2054 0.0838 1.1469
H(14) 0.3119 0.0545 0.8252
H(15) 0.2710 0.1839 0.9629
H(16) 0.029(6) 0.180(5) 0.835(7)
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
O2 Co1 O3 . 91.10(8) yes
O2 Co1 N1 . 77.23(7) yes
O3 Co1 N1 . 89.51(8) yes
Co1 O2 C1 . 118.9(2) yes
Co1 N1 C2 . 110.8(2) yes
Co1 N1 C9 . 131.0(2) yes
C2 N1 C9 . 118.2(2) yes
O1 C1 O2 . 124.3(2) yes
O1 C1 C2 . 118.6(2) yes
O2 C1 C2 . 117.1(2) yes
N1 C2 C1 . 115.9(2) yes
N1 C2 C3 . 123.6(2) yes
C1 C2 C3 . 120.5(2) yes
O2 Co1 O2 2_566 180.00 no
O2 Co1 O3 2_566 88.90(8) no
O2 Co1 N1 2_566 102.77(7) no
O3 Co1 O3 2_566 180.00 no
O3 Co1 N1 2_566 90.49(8) no
N1 Co1 N1 2_566 180.00 no
C2 C3 C4 . 118.8(3) no
C3 C4 C10 . 120.2(3) no
C6 C5 C10 . 120.4(3) no
C5 C6 C7 . 120.3(3) no
C6 C7 C8 . 121.0(3) no
C7 C8 C9 . 120.0(3) no
N1 C9 C8 . 119.6(2) no
N1 C9 C10 . 121.3(2) no
C8 C9 C10 . 119.1(2) no
C4 C10 C5 . 122.8(3) no
C4 C10 C9 . 118.0(3) no
C5 C10 C9 . 119.2(3) no
O4 C12 C11 . 113.7(4) no
Co1 O3 H(9) . 112(3) no
Co1 O3 H(10) . 113(2) no
H(9) O3 H(10) . 106(3) no
C12 O4 H(16) . 112(3) no
C2 C3 H(3) . 120.64 no
C4 C3 H(3) . 120.59 no
C3 C4 H(4) . 119.90 no
C10 C4 H(4) . 119.93 no
C6 C5 H(5) . 119.76 no
C10 C5 H(5) . 119.83 no
C5 C6 H(6) . 119.88 no
C7 C6 H(6) . 119.85 no
C6 C7 H(7) . 119.51 no
C8 C7 H(7) . 119.48 no
C7 C8 H(8) . 119.95 no
C9 C8 H(8) . 120.04 no
C12 C11 H(11) . 107.47 no
C12 C11 H(12) . 108.02 no
C12 C11 H(13) . 109.72 no
H(11) C11 H(12) . 109.05 no
H(11) C11 H(13) . 110.76 no
H(12) C11 H(13) . 111.69 no
O4 C12 H(14) . 108.44 no
O4 C12 H(15) . 107.56 no
C11 C12 H(14) . 109.47 no
C11 C12 H(15) . 108.03 no
H(14) C12 H(15) . 109.52 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 2.037(2) yes
Co1 O3 2.122(2) yes
Co1 N1 2.226(2) yes
O1 C1 1.246(3) yes
O2 C1 1.264(3) yes
O4 C12 1.411(5) yes
N1 C2 1.326(3) yes
N1 C9 1.372(4) yes
C1 C2 1.509(4) yes
C2 C3 1.409(4) yes
C3 C4 1.352(4) yes
C4 C10 1.404(4) yes
C5 C6 1.361(5) yes
C5 C10 1.412(4) yes
C6 C7 1.401(5) yes
C7 C8 1.370(4) yes
C8 C9 1.405(4) yes
C9 C10 1.421(4) yes
C11 C12 1.430(6) yes
O3 H(9) 0.80(4) no
O3 H(10) 1.09(4) no
O4 H(16) 0.91(5) no
C3 H(3) 0.949 no
C4 H(4) 0.951 no
C5 H(5) 0.949 no
C6 H(6) 0.952 no
C7 H(7) 0.947 no
C8 H(8) 0.949 no
C11 H(11) 0.958 no
C11 H(12) 0.947 no
C11 H(13) 0.927 no
C12 H(14) 0.945 no
C12 H(15) 0.955 no
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
_geom_hbond_publ_flag
O4 H16 O1 2_566 0.91(5) 1.80(5) 2.701(4) 166(4) yes
O3 H9 O1 2_565 0.80(4) 1.95(4) 2.746(3) 173(4) yes
O3 H10 O5 1_455 1.09(4) 1.63(4) 2.717(3) 174(3) yes
O5 ? O4 2_656 ? ? 2.757(4) ? yes
O5 ? O4 1_655 ? ? 2.893(4) ? yes
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 O2 C1 O1 . . . -178.4(2) no
Co1 O2 C1 C2 . . . -0.2(3) no
Co1 O2 C1 O1 2_566 2_566 2_566 178.4(2) no
Co1 O2 C1 C2 2_566 2_566 2_566 0.2(3) no
Co1 N1 C2 C1 . . . 4.0(3) no
Co1 N1 C2 C3 . . . -177.7(2) no
Co1 N1 C9 C8 . . . -3.3(4) no
Co1 N1 C9 C10 . . . 178.1(2) no
Co1 N1 C2 C1 2_566 2_566 2_566 -4.0(3) no
Co1 N1 C2 C3 2_566 2_566 2_566 177.7(2) no
Co1 N1 C9 C8 2_566 2_566 2_566 3.4(4) no
Co1 N1 C9 C10 2_566 2_566 2_566 -178.1(2) no
O1 C1 C2 N1 . . . 175.4(2) no
O1 C1 C2 C3 . . . -2.9(4) no
O2 Co1 N1 C2 . . . -3.2(2) no
O2 Co1 N1 C9 . . . 178.7(2) no
O2 Co1 N1 C2 . 2_566 2_566 -176.8(2) no
O2 Co1 N1 C9 . 2_566 2_566 1.3(2) no
O2 C1 C2 N1 . . . -2.9(4) no
O2 C1 C2 C3 . . . 178.8(3) no
O3 Co1 O2 C1 . . . -87.5(2) no
O3 Co1 N1 C2 . . . 88.1(2) no
O3 Co1 N1 C9 . . . -90.1(2) no
N1 Co1 O2 C1 . . . 1.8(2) no
N1 C2 C3 C4 . . . -0.9(4) no
N1 C9 C8 C7 . . . -179.2(3) no
N1 C9 C10 C4 . . . -0.6(4) no
N1 C9 C10 C5 . . . 179.0(3) no
C1 C2 N1 C9 . . . -177.6(2) no
C1 C2 C3 C4 . . . 177.3(3) no
C2 N1 C9 C8 . . . 178.7(2) no
C2 N1 C9 C10 . . . 0.1(4) no
C2 C3 C4 C10 . . . 0.3(5) no
C3 C2 N1 C9 . . . 0.7(4) no
C3 C4 C10 C5 . . . -179.2(3) no
C3 C4 C10 C9 . . . 0.5(4) no
C4 C10 C5 C6 . . . 179.9(3) no
C4 C10 C9 C8 . . . -179.3(3) no
C5 C6 C7 C8 . . . 0.4(6) no
C5 C10 C9 C8 . . . 0.3(4) no
C6 C5 C10 C9 . . . 0.2(5) no
C6 C7 C8 C9 . . . 0.2(6) no
C7 C6 C5 C10 . . . -0.6(6) no
C7 C8 C9 C10 . . . -0.5(5) no