#------------------------------------------------------------------------------
#$Date: 2016-12-14 14:05:40 +0200 (Wed, 14 Dec 2016) $
#$Revision: 189124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/02/2210266.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_2210266
loop_
_publ_author_name
'Xiao, Ying-Hui'
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;Bis[μ-3-(4-carboxylatophenoxy)propionato-κ²O:O']bis[tetraaquacobalt(II)]
 tetrahydrate
;
_journal_coeditor_code           HG2081
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2274
_journal_page_last               m2276
_journal_paper_doi               10.1107/S1600536806032612
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co2 (C10 H8 O5)2 (H2 O)8], 4H2 O'
_chemical_formula_moiety         'C20 H32 Co2 O18, 4H2 O'
_chemical_formula_sum            'C20 H40 Co2 O22'
_chemical_formula_weight         750.38
_chemical_name_systematic
;
Bis[μ-3-(4-carboxylatophenoxy)propionato-κ²O:O']bis[tetraaquacobalt(II)]
tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.277(4)
_cell_length_b                   7.281(2)
_cell_length_c                   11.303(2)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1493.4(6)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP'
_diffrn_measurement_method       ω
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14137
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.474
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+4.709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.162
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                2336
_reflns_number_total             3422
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1493.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210266
_cod_database_fobs_code          2210266
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_site_type_symbol
_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_attached_hydrogens
Co Co1 0.66907(3) 0.49806(8) 0.49571(4) 0.0197(2) Uani d . 1 0
O O1 0.7526(2) 0.4835(6) 0.3941(3) 0.0430(10) Uani d . 1 0
O O2 0.7077(2) 0.4903(5) 0.2018(3) 0.0310(10) Uani d . 1 0
O O3 1.0504(2) 0.4322(6) 0.1632(3) 0.0420(10) Uani d . 1 0
O O4 1.3097(2) 0.4906(5) 0.1958(3) 0.0320(10) Uani d . 1 0
O O5 1.2525(2) 0.4972(6) 0.3581(3) 0.0400(10) Uani d . 1 0
O O1w 0.6603(2) 0.2111(5) 0.4987(3) 0.0360(10) Uani d . 1 0
O O2w 0.5859(2) 0.5004(5) 0.6113(3) 0.0320(10) Uani d . 1 0
O O3w 0.6657(2) 0.7844(5) 0.4981(3) 0.0410(10) Uani d . 1 0
O O4w 0.5952(2) 0.5025(5) 0.3338(3) 0.0340(10) Uani d . 1 0
O O5w 0.5009(4) 0.8050(10) 0.6615(6) 0.062(2) Uani d P 0.67 2
O O5w' 0.5015(4) 0.8960(10) 0.5008(9) 0.088(3) Uani d P 0.67 2
O O5w" 0.4985(4) 0.8050(10) 0.3385(6) 0.063(2) Uani d P 0.67 2
C C1 0.7609(2) 0.4789(6) 0.2848(4) 0.0250(10) Uani d . 1 0
C C2 0.8378(2) 0.4611(6) 0.2551(4) 0.0250(10) Uani d . 1 0
C C3 0.8525(2) 0.4495(8) 0.1381(4) 0.0360(10) Uani d . 1 0
C C4 0.9235(3) 0.4373(9) 0.1101(4) 0.0440(10) Uani d . 1 0
C C5 0.9823(2) 0.4391(8) 0.2009(4) 0.0330(10) Uani d . 1 0
C C6 0.9689(3) 0.4461(8) 0.3193(4) 0.0390(10) Uani d . 1 0
C C7 0.8966(3) 0.4583(7) 0.3447(4) 0.0350(10) Uani d . 1 0
C C8 1.1142(2) 0.4518(7) 0.2493(4) 0.0320(10) Uani d . 1 0
C C9 1.1782(2) 0.4652(7) 0.1755(4) 0.0290(10) Uani d . 1 0
C C10 1.2523(2) 0.4853(6) 0.2488(4) 0.0250(10) Uani d . 1 0
H H1w1 0.6786 0.1659 0.4394 0.053 Uiso d . 1 0
H H1w2 0.6836 0.1698 0.5629 0.053 Uiso d . 1 0
H H2w1 0.5601 0.5972 0.5993 0.048 Uiso d . 1 0
H H2w2 0.6058 0.4982 0.6832 0.048 Uiso d . 1 0
H H3w1 0.6911 0.8239 0.5609 0.061 Uiso d . 1 0
H H3w2 0.6833 0.8264 0.4372 0.061 Uiso d . 1 0
H H4w1 0.6198 0.5073 0.2747 0.051 Uiso d . 1 0
H H4w2 0.5690 0.4058 0.3292 0.051 Uiso d . 1 0
H H3 0.8135 0.4501 0.0771 0.044 Uiso calc R 1 0
H H4 0.9324 0.4278 0.0310 0.052 Uiso calc R 1 0
H H6 1.0078 0.4426 0.3804 0.047 Uiso calc R 1 0
H H7 0.8874 0.4648 0.4237 0.042 Uiso calc R 1 0
H H8a 1.1198 0.3463 0.3020 0.039 Uiso calc R 1 0
H H8b 1.1107 0.5618 0.2967 0.039 Uiso calc R 1 0
H H9a 1.1788 0.3558 0.1267 0.035 Uiso calc R 1 0
H H9b 1.1703 0.5698 0.1224 0.035 Uiso calc R 1 0
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'
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_
_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
O1 Co1 O5 . 3_766 87.50(10) yes
O1 Co1 O1w . . 91.2(2) yes
O1 Co1 O2w . . 175.80(10) yes
O1 Co1 O3w . . 94.9(2) yes
O1 Co1 O4w . . 87.60(10) yes
O5 Co1 O1w 3_766 . 92.9(2) yes
O5 Co1 O2w 3_766 . 89.30(10) yes
O5 Co1 O3w 3_766 . 89.5(2) yes
O5 Co1 O4w 3_766 . 174.60(10) yes
O1w Co1 O2w . . 86.30(10) yes
O1w Co1 O3w . . 173.50(10) yes
O1w Co1 O4w . . 89.30(10) yes
O2w Co1 O3w . . 87.70(10) yes
O2w Co1 O4w . . 95.80(10) yes
O3w Co1 O4w . . 88.80(10) yes
C1 O1 Co1 . . 138.1(3) no
C5 O3 C8 . . 118.9(4) no
C10 O5 Co1 . 3_766 136.3(3) no
O1 C1 O2 . . 123.3(4) no
O1 C1 C2 . . 116.7(4) no
O2 C1 C2 . . 119.9(4) no
C3 C2 C7 . . 118.4(4) no
C3 C2 C1 . . 121.1(4) no
C7 C2 C1 . . 120.5(4) no
C4 C3 C2 . . 121.3(4) no
C3 C4 C5 . . 119.7(4) no
O3 C5 C6 . . 125.0(4) no
O3 C5 C4 . . 114.9(4) no
C6 C5 C4 . . 120.1(4) no
C7 C6 C5 . . 118.8(4) no
C6 C7 C2 . . 121.7(4) no
O3 C8 C9 . . 104.5(3) no
C10 C9 C8 . . 113.9(4) no
O5 C10 O4 . . 124.4(4) no
O5 C10 C9 . . 116.7(4) no
O4 C10 C9 . . 118.9(4) no
Co1 O1w H1w1 . . 109.6 no
Co1 O1w H1w2 . . 109.5 no
H1w1 O1w H1w2 . . 109.4 no
Co1 O2w H2w1 . . 109.5 no
Co1 O2w H2w2 . . 109.4 no
H2w1 O2w H2w2 . . 109.5 no
Co1 O3w H3w1 . . 109.6 no
Co1 O3w H3w2 . . 109.6 no
H3w1 O3w H3w2 . . 109.4 no
Co1 O4w H4w1 . . 109.5 no
Co1 O4w H4w2 . . 109.5 no
H4w1 O4w H4w2 . . 109.5 no
C4 C3 H3 . . 119.4 no
C2 C3 H3 . . 119.4 no
C3 C4 H4 . . 120.1 no
C5 C4 H4 . . 120.1 no
C7 C6 H6 . . 120.6 no
C5 C6 H6 . . 120.6 no
C6 C7 H7 . . 119.2 no
C2 C7 H7 . . 119.2 no
O3 C8 H8a . . 110.8 no
C9 C8 H8a . . 110.8 no
O3 C8 H8b . . 110.8 no
C9 C8 H8b . . 110.8 no
H8a C8 H8b . . 108.9 no
C10 C9 H9a . . 108.8 no
C8 C9 H9a . . 108.8 no
C10 C9 H9b . . 108.8 no
C8 C9 H9b . . 108.8 no
H9a C9 H9b . . 107.7 no
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 O1 . 2.020(3) yes
Co1 O5 3_766 2.055(3) yes
Co1 O1w . 2.096(3) yes
Co1 O2w . 2.119(3) yes
Co1 O3w . 2.086(4) yes
Co1 O4w . 2.141(3) yes
O1 C1 . 1.263(5) no
O2 C1 . 1.271(5) no
O3 C5 . 1.364(5) no
O3 C8 . 1.435(5) no
O4 C10 . 1.269(5) no
O5 C10 . 1.238(5) no
C1 C2 . 1.488(6) no
C2 C3 . 1.383(6) no
C2 C7 . 1.387(6) no
C3 C4 . 1.376(6) no
C4 C5 . 1.394(6) no
C5 C6 . 1.390(6) no
C6 C7 . 1.388(6) no
C8 C9 . 1.519(6) no
C9 C10 . 1.508(6) no
O1w H1w1 . 0.85 no
O1w H1w2 . 0.85 no
O2w H2w1 . 0.85 no
O2w H2w2 . 0.85 no
O3w H3w1 . 0.85 no
O3w H3w2 . 0.85 no
O4w H4w1 . 0.85 no
O4w H4w2 . 0.85 no
C3 H3 . 0.93 no
C4 H4 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C8 H8a . 0.97 no
C8 H8b . 0.97 no
C9 H9a . 0.97 no
C9 H9b . 0.97 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
O1w H1w1 O4 4_756 0.85 2.02 2.828(5) 158 yes
O1w H1w2 O2 2 0.85 1.96 2.774(5) 159 yes
O2w H2w1 O5w . 0.85 2.03 2.804(8) 150 yes
O2w H2w2 O4 3_766 0.85 1.94 2.722(4) 153 yes
O3w H3w1 O2 2_565 0.85 2.09 2.858(5) 151 yes
O3w H3w2 O4 4_766 0.85 1.94 2.737(5) 156 yes
O4w H4w1 O2 . 0.85 1.89 2.682(4) 154 yes
O4w H4w2 O5w 3_666 0.85 2.01 2.850(8) 171 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_1
_geom_torsion
_geom_torsion_publ_flag
O5 Co1 O1 C1 3_766 -177.8(5) no
O3w Co1 O1 C1 . -88.5(5) no
O1w Co1 O1 C1 . 89.3(5) no
O4w Co1 O1 C1 . 0.1(5) no
Co1 O1 C1 O2 . 2.7(8) no
Co1 O1 C1 C2 . -177.9(4) no
O1 C1 C2 C3 . 178.1(5) no
O2 C1 C2 C3 . -2.5(7) no
O1 C1 C2 C7 . -2.8(7) no
O2 C1 C2 C7 . 176.6(4) no
C7 C2 C3 C4 . -0.6(8) no
C1 C2 C3 C4 . 178.5(5) no
C2 C3 C4 C5 . -1.0(9) no
C8 O3 C5 C6 . -6.6(8) no
C8 O3 C5 C4 . 173.9(5) no
C3 C4 C5 O3 . -178.0(6) no
C3 C4 C5 C6 . 2.5(9) no
O3 C5 C6 C7 . 178.1(5) no
C4 C5 C6 C7 . -2.5(9) no
C5 C6 C7 C2 . 0.9(9) no
C3 C2 C7 C6 . 0.6(8) no
C1 C2 C7 C6 . -178.5(5) no
C5 O3 C8 C9 . -172.1(5) no
O3 C8 C9 C10 . -179.5(4) no
Co1 O5 C10 O4 3_766 -7.7(8) no
Co1 O5 C10 C9 3_766 173.0(3) no
C8 C9 C10 O5 . -3.2(6) no
C8 C9 C10 O4 . 177.4(4) no
