#------------------------------------------------------------------------------
#$Date: 2008-03-30 11:21:05 +0100 (Sun, 30 Mar 2008) $
#$Revision: 321 $
#$URL: svn://www.crystallography.net/cod/cif/2/2203570.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_2203570
loop_
_publ_author_name
'Zhu-Yan Zhang'
'Shan Gao'
'Li-Hua Huo'
'Hui Zhao'
'Jing-Gui Zhao'
'Ng, Seik Weng'
_publ_section_title
;
Hexaaquacobalt(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m676
_journal_page_last               m678
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (H2 O)6] (C7 H6 N O3)2, 2H2 O'
_chemical_formula_moiety         'Co H12 O6, 2(C7 H6 N O3), 2(H2 O)'
_chemical_formula_sum            'C14 H28 Co N2 O14'
_chemical_formula_weight         507.31
_chemical_name_systematic
;
Hexaaquacobalt(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate
;
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.387(3)
_cell_length_b                   12.816(3)
_cell_length_c                   6.7660(10)
_cell_measurement_reflns_used    8329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.7
_cell_volume                     1062.6(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10160
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.88
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2260P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                2312
_reflns_number_total             2452
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    ci6368.cif
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'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0000 0.5000 0.0000 0.02590(10) Uani d S 1 Co
O1 0.25714(8) 0.79061(7) 0.5950(2) 0.0366(2) Uani d . 1 O
O2 0.10209(7) 0.69885(7) 0.54110(10) 0.0343(2) Uani d . 1 O
O3 0.71376(8) 0.61956(9) 0.6743(2) 0.0443(3) Uani d . 1 O
O1W -0.02889(8) 0.56991(9) 0.2653(2) 0.0421(3) Uani d D 1 O
H1W1 -0.0891(9) 0.599(2) 0.273(3) 0.063 Uiso d D 1 H
H1W2 0.0210(10) 0.602(2) 0.342(3) 0.063 Uiso d D 1 H
O2W 0.16756(9) 0.51828(8) 0.0752(2) 0.0398(3) Uani d D 1 O
H2W1 0.2000(10) 0.5769(8) 0.090(3) 0.060 Uiso d D 1 H
H2W2 0.208(2) 0.4730(10) 0.141(3) 0.060 Uiso d D 1 H
O3W 0.01462(8) 0.35625(7) 0.14440(10) 0.0346(2) Uani d D 1 O
H3W1 -0.0110(10) 0.361(2) 0.256(2) 0.052 Uiso d D 1 H
H3W2 -0.0220(10) 0.3090(10) 0.076(2) 0.052 Uiso d D 1 H
O4W 0.21820(10) 0.16690(10) 0.1906(2) 0.0611(4) Uani d D 1 O
H4W1 0.224(2) 0.153(2) 0.068(2) 0.092 Uiso d D 1 H
H4W2 0.222(2) 0.2334(8) 0.200(4) 0.092 Uiso d D 1 H
N1 0.38275(9) 0.61391(8) 0.6406(2) 0.0310(2) Uani d . 1 N
C1 0.204180(10) 0.70853(9) 0.5826(2) 0.0272(2) Uani d . 1 C
C2 0.26390(10) 0.60510(10) 0.6221(2) 0.0336(3) Uani d . 1 C
H2A 0.2450 0.5752 0.7442 0.040 Uiso calc R 1 H
H2B 0.2387 0.5574 0.5138 0.040 Uiso calc R 1 H
C3 0.42970(10) 0.631520(10) 0.4757(2) 0.0356(3) Uani d . 1 C
H3 0.3853 0.6411 0.3537 0.043 Uiso calc R 1 H
C4 0.53920(10) 0.63570(10) 0.4824(2) 0.0356(3) Uani d . 1 C
H4 0.5685 0.6483 0.3657 0.043 Uiso calc R 1 H
C5 0.61030(10) 0.62100(10) 0.6651(2) 0.0328(3) Uani d . 1 C
C6 0.55760(10) 0.60800(10) 0.8362(2) 0.0388(3) Uani d . 1 C
H6 0.5994 0.6017 0.9615 0.047 Uiso calc R 1 H
C7 0.44720(10) 0.60480(10) 0.8192(2) 0.0376(3) Uani d . 1 C
H7 0.4148 0.5960 0.9337 0.045 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
Co1 0.0248(2) 0.0230(2) 0.0288(2) -0.00195(7) 0.00030(10) -0.00062(7)
O1 0.0325(5) 0.0265(4) 0.0488(6) 0.0015(4) -0.0008(4) -0.0020(4)
O2 0.0263(4) 0.0345(5) 0.0410(5) 0.0028(3) 0.0007(4) 0.0009(4)
O3 0.0285(5) 0.0480(6) 0.0549(6) 0.0036(4) 0.0006(4) 0.0087(5)
O1W 0.0367(5) 0.0493(6) 0.0391(5) 0.0016(5) 0.0017(4) -0.0160(5)
O2W 0.0271(5) 0.0306(4) 0.0576(7) -0.0049(4) -0.0076(4) 0.0069(4)
O3W 0.0388(5) 0.0285(4) 0.0360(5) -0.0047(4) 0.0040(4) 0.0015(4)
O4W 0.0639(8) 0.0507(7) 0.0756(9) -0.0129(6) 0.0326(7) -0.0082(6)
N1 0.0285(5) 0.0279(5) 0.0361(6) 0.0060(4) 0.0028(4) 0.0031(4)
C1 0.0290(6) 0.0275(6) 0.0247(5) 0.0034(4) 0.0027(4) -0.0018(4)
C2 0.0290(6) 0.0266(6) 0.0451(7) 0.0025(5) 0.0055(5) 0.0028(5)
C3 0.0348(7) 0.0366(7) 0.0339(6) 0.0053(5) 0.0000(5) 0.0066(5)
C4 0.0347(7) 0.0368(7) 0.0355(7) 0.0039(6) 0.0057(5) 0.0076(5)
C5 0.0309(6) 0.0253(6) 0.0410(7) 0.0036(5) 0.0009(5) 0.0024(5)
C6 0.0374(7) 0.0445(8) 0.0322(6) 0.0055(6) -0.0027(5) 0.0004(5)
C7 0.0403(7) 0.0408(7) 0.0318(6) 0.0072(6) 0.0057(5) 0.0020(5)
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
Co1 O1W . 2.0840(10) yes
Co1 O2W . 2.0770(10) yes
Co1 O3W . 2.0810(10) yes
O1 C1 . 1.236(2) yes
O2 C1 . 1.261(2) yes
O3 C5 . 1.274(2) yes
C3 C4 . 1.352(2) yes
C6 C7 . 1.357(2) yes
Co1 O1W 3_565 2.0840(10) no
Co1 O2W 3_565 2.0770(10) no
Co1 O3W 3_565 2.0810(10) no
O1W H1W1 . 0.845(9) no
O1W H1W2 . 0.852(19) no
O2W H2W1 . 0.850(9) no
O2W H2W2 . 0.849(19) no
O3W H3W1 . 0.859(9) no
O3W H3W2 . 0.852(9) no
O4W H4W1 . 0.865(9) no
O4W H4W2 . 0.855(9) no
N1 C3 . 1.351(2) no
N1 C7 . 1.352(2) no
N1 C2 . 1.464(2) no
C1 C2 . 1.522(2) no
C2 H2A . 0.97 no
C2 H2B . 0.97 no
C3 H3 . 0.93 no
C4 C5 . 1.421(2) no
C4 H4 . 0.93 no
C5 C6 . 1.420(2) no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W Co1 O1W . . 91.84(5) yes
O2W Co1 O1W . 3_565 88.16(5) yes
O2W Co1 O3W . . 88.27(4) yes
O2W Co1 O3W . 3_565 91.74(4) yes
O3W Co1 O1W . . 89.45(4) yes
O3W Co1 O1W . 3_565 90.55(4) yes
N1 C2 C1 . . 113.90(10) yes
O1W Co1 O1W 3_565 . 180.00(6) no
O2W Co1 O1W 3_565 3_565 91.84(5) no
O2W Co1 O1W 3_565 . 88.16(5) no
O2W Co1 O2W . 3_565 180.00(2) no
O2W Co1 O3W 3_565 . 91.73(4) no
O2W Co1 O3W 3_565 3_565 88.27(4) no
O3W Co1 O1W 3_565 3_565 89.45(4) no
O3W Co1 O1W 3_565 . 90.55(4) no
O3W Co1 O3W . 3_565 180.00(2) no
Co1 O1W H1W1 . . 121.0(10) no
Co1 O1W H1W2 . . 122.0(10) no
H1W1 O1W H1W2 . . 109.0(10) no
Co1 O2W H2W1 . . 124.0(10) no
Co1 O2W H2W2 . . 122.0(10) no
H2W1 O2W H2W2 . . 109.0(10) no
Co1 O3W H3W1 . . 109.0(10) no
Co1 O3W H3W2 . . 112.0(10) no
H3W1 O3W H3W2 . . 107.0(10) no
H4W1 O4W H4W2 . . 106.0(10) no
O1 C1 O2 . . 127.20(10) no
O1 C1 C2 . . 119.30(10) no
O2 C1 C2 . . 113.50(10) no
O3 C5 C6 . . 122.60(10) no
O3 C5 C4 . . 122.40(10) no
N1 C2 H2A . . 108.8 no
N1 C2 H2B . . 108.8 no
N1 C3 C4 . . 122.00(10) no
N1 C3 H3 . . 119.0 no
N1 C7 C6 . . 121.90(10) no
N1 C7 H7 . . 119.0 no
C1 C2 H2A . . 108.8 no
C1 C2 H2B . . 108.8 no
C3 N1 C2 . . 119.50(10) no
C3 N1 C7 . . 118.90(10) no
C3 C4 C5 . . 121.00(10) no
C3 C4 H4 . . 119.5 no
C4 C3 H3 . . 119.0 no
C5 C4 H4 . . 119.5 no
C5 C6 H6 . . 119.6 no
C6 C5 C4 . . 115.10(10) no
C6 C7 H7 . . 119.0 no
C7 N1 C2 . . 121.60(10) no
C7 C6 C5 . . 120.90(10) no
C7 C6 H6 . . 119.6 no
H2A C2 H2B . . 107.7 no
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
_geom_torsion_publ_flag
O1 C1 C2 N1 -9.3(2) no
O2 C1 C2 N1 171.30(10) no
O3 C5 C6 C7 -176.70(10) no
N1 C3 C4 C5 0.4(2) no
C2 N1 C3 C4 -177.00(10) no
C2 N1 C7 C6 176.90(10) no
C3 N1 C2 C1 -73.1(2) no
C3 N1 C7 C6 -3.1(2) no
C3 C4 C5 O3 176.60(10) no
C3 C4 C5 C6 -3.4(2) no
C4 C5 C6 C7 3.3(2) no
C5 C6 C7 N1 -0.2(2) no
C7 N1 C2 C1 107.00(10) no
C7 N1 C3 C4 3.0(2) 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
O1W H1W2 O2 . 0.852(19) 1.990(10) 2.821(2) 164(2)
O1W H1W1 O4W 2 0.845(9) 1.870(10) 2.709(2) 176(2)
O2W H2W1 O1 4_575 0.850(9) 1.839(9) 2.684(2) 173(2)
O2W H2W2 O3 3_666 0.849(19) 1.880(10) 2.725(2) 170(2)
O3W H3W1 O2 3_566 0.859(9) 2.060(10) 2.832(2) 150(2)
O3W H3W2 O2 2_545 0.852(9) 1.840(10) 2.6840(10) 173(2)
O4W H4W1 O3 2_645 0.865(9) 1.950(10) 2.790(2) 162(2)
O4W H4W2 O3 3_666 0.855(9) 2.170(10) 2.969(2) 155(2)