#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/53/2215354.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_2215354
loop_
_publ_author_name
'Du, Jun-Min'
'Li, Qiang'
'Li, Wei'
'Lin, Hong-Mei'
'Guo, Guo-Cong'
_publ_section_title
;
 Hexaaquacobalt(II) 4-hydroxybenzenesulfonate dihydrate
;
_journal_coeditor_code           BH2133
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2597
_journal_page_last               m2597
_journal_paper_doi               10.1107/S1600536807045904
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (H2 O)6] (C6 H6 O4 S)2, 2H2 O'
_chemical_formula_moiety         'Co H12 O6 2+, 2(C6 H5 O4 S -), 2H2 O'
_chemical_formula_sum            'C12 H26 Co O16 S2'
_chemical_formula_weight         549.38
_chemical_name_systematic
;
Hexaaquacobalt(II) 4-hydroxybenzenesulfonate dihydrate
;
_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                 94.8370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.843(2)
_cell_length_b                   7.224(3)
_cell_length_c                   25.459(9)
_cell_measurement_reflns_used    5365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2729
_cell_volume                     1070.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7850
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.0596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                2051
_reflns_number_total             2427
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215354
_cod_database_fobs_code          2215354
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_disorder_assembly
_atom_site_disorder_group
Co Co1 0.0000 1.0000 1.0000 0.01164(3) Uani d S 1 . .
O O1W -0.14944(9) 0.91860(7) 0.926835(19) 0.03708(16) Uani d D 1 A .
H H1WA -0.1214(11) 0.8278(5) 0.90746(18) 0.056 Uiso d D 1 . .
H H1WB -0.2298(8) 0.9937(5) 0.9076(2) 0.056 Uiso d D 1 . .
O O2WA 0.03598(15) 1.26230(12) 0.96743(3) 0.0185(2) Uani d PD 0.50 A 1
H H2WA 0.0732(10) 1.2458(13) 0.93638(13) 0.028 Uiso d PD 0.50 B 1
H H2WB -0.0793(6) 1.3331(7) 0.9643(4) 0.028 Uiso d PD 0.50 C 1
O O2WB 0.16007(14) 1.23240(13) 0.97331(3) 0.0186(2) Uani d PD 0.50 A 2
H H2WC 0.2844(6) 1.2132(14) 0.99136(19) 0.028 Uiso d PD 0.50 D 2
H H2WD 0.1907(13) 1.2767(10) 0.94403(13) 0.028 Uiso d PD 0.50 E 2
O O3WA 0.29704(14) 0.84098(11) 0.99253(3) 0.0149(2) Uani d PD 0.50 A 1
H H3WA 0.4229(6) 0.8969(7) 0.9974(4) 0.022 Uiso d PD 0.50 F 1
H H3WB 0.3033(15) 0.7408(5) 1.0096(2) 0.022 Uiso d PD 0.50 G 1
O O3WB 0.31335(15) 0.92872(14) 0.97466(4) 0.0284(3) Uani d PD 0.50 A 2
H H3WC 0.3241(16) 0.8382(5) 0.95388(19) 0.043 Uiso d PD 0.50 H 2
H H3WD 0.4383(6) 0.9879(7) 0.9752(5) 0.043 Uiso d PD 0.50 I 2
S S1 0.19699(3) 0.55915(2) 0.865589(6) 0.01538(4) Uani d . 1 . .
O O1 -0.04225(7) 0.60173(6) 0.873004(17) 0.01916(12) Uani d . 1 . .
O O2 0.36032(8) 0.67549(6) 0.897272(17) 0.02085(12) Uani d . 1 . .
O O3 0.24658(8) 0.36089(6) 0.873832(16) 0.02103(12) Uani d . 1 . .
O O4 0.35295(8) 0.67622(7) 0.642301(17) 0.02172(12) Uani d . 1 . .
H H4 0.4713(12) 0.7379(11) 0.6375(3) 0.033 Uiso d . 1 . .
C C1 0.23829(10) 0.60609(8) 0.79905(2) 0.01407(15) Uani d . 1 . .
C C2 0.07181(11) 0.55567(9) 0.75978(2) 0.01730(16) Uani d . 1 . .
H H2A -0.0662 0.5051 0.7686 0.021 Uiso calc R 1 . .
C C3 0.11117(11) 0.58080(9) 0.70694(2) 0.01842(17) Uani d . 1 . .
H H3A -0.0005 0.5486 0.6803 0.022 Uiso calc R 1 . .
C C4 0.32027(11) 0.65489(8) 0.69470(2) 0.01541(15) Uani d . 1 . .
C C5 0.48649(11) 0.70370(9) 0.73403(2) 0.01702(16) Uani d . 1 . .
H H5A 0.6251 0.7532 0.7252 0.020 Uiso calc R 1 . .
C C6 0.44820(11) 0.67946(8) 0.78660(2) 0.01726(16) Uani d . 1 . .
H H6A 0.5604 0.7115 0.8131 0.021 Uiso calc R 1 . .
O O4W -0.30549(11) 1.49300(7) 0.96527(3) 0.0577(2) Uani d D 1 . .
H H4WA -0.2574(11) 1.5769(6) 0.98621(17) 0.087 Uiso d D 1 . .
H H4WB -0.4113(7) 1.5371(9) 0.94433(18) 0.087 Uiso d D 1 . .
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'
S S 0.1246 0.1234 '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
O3WB Co1 O3WB . 3_577 180.0000(10)
O3WB Co1 O2WB . . 70.15(4)
O3WB Co1 O2WB 3_577 . 109.85(4)
O3WB Co1 O2WB . 3_577 109.85(4)
O3WB Co1 O2WB 3_577 3_577 70.15(4)
O2WB Co1 O2WB . 3_577 180.0
O3WB Co1 O1W . . 88.04(4)
O3WB Co1 O1W 3_577 . 91.96(4)
O2WB Co1 O1W . . 95.91(3)
O2WB Co1 O1W 3_577 . 84.09(3)
O3WB Co1 O1W . 3_577 91.96(4)
O3WB Co1 O1W 3_577 3_577 88.04(4)
O2WB Co1 O1W . 3_577 84.09(3)
O2WB Co1 O1W 3_577 3_577 95.91(3)
O1W Co1 O1W . 3_577 180.0
O3WB Co1 O2WA . . 88.88(4)
O3WB Co1 O2WA 3_577 . 91.12(4)
O2WB Co1 O2WA . . 21.07(3)
O2WB Co1 O2WA 3_577 . 158.93(3)
O1W Co1 O2WA . . 87.10(3)
O1W Co1 O2WA 3_577 . 92.90(3)
O3WB Co1 O2WA . 3_577 91.12(4)
O3WB Co1 O2WA 3_577 3_577 88.88(4)
O2WB Co1 O2WA . 3_577 158.93(3)
O2WB Co1 O2WA 3_577 3_577 21.07(3)
O1W Co1 O2WA . 3_577 92.90(3)
O1W Co1 O2WA 3_577 3_577 87.10(3)
O2WA Co1 O2WA . 3_577 180.0000(10)
O3WB Co1 O3WA . . 21.88(4)
O3WB Co1 O3WA 3_577 . 158.12(4)
O2WB Co1 O3WA . . 90.81(4)
O2WB Co1 O3WA 3_577 . 89.19(4)
O1W Co1 O3WA . . 92.99(3)
O1W Co1 O3WA 3_577 . 87.01(3)
O2WA Co1 O3WA . . 110.40(4)
O2WA Co1 O3WA 3_577 . 69.60(4)
O3WB Co1 O3WA . 3_577 158.12(4)
O3WB Co1 O3WA 3_577 3_577 21.88(4)
O2WB Co1 O3WA . 3_577 89.19(4)
O2WB Co1 O3WA 3_577 3_577 90.81(4)
O1W Co1 O3WA . 3_577 87.01(3)
O1W Co1 O3WA 3_577 3_577 92.99(3)
O2WA Co1 O3WA . 3_577 69.60(4)
O2WA Co1 O3WA 3_577 3_577 110.40(4)
O3WA Co1 O3WA . 3_577 180.00(4)
Co1 O1W H1WA . . 131.0(4)
Co1 O1W H1WB . . 120.6(3)
H1WA O1W H1WB . . 106.6(5)
Co1 O2WA H2WA . . 106.6(6)
Co1 O2WA H2WB . . 118.8(4)
H2WA O2WA H2WB . . 105.2(7)
Co1 O2WB H2WC . . 94.6(6)
Co1 O2WB H2WD . . 137.3(5)
H2WC O2WB H2WD . . 108.0(7)
Co1 O3WA H3WA . . 116.3(4)
Co1 O3WA H3WB . . 115.0(6)
H3WA O3WA H3WB . . 109.7(8)
Co1 O3WB H3WC . . 120.3(7)
Co1 O3WB H3WD . . 131.2(5)
H3WC O3WB H3WD . . 107.0(9)
O1 S1 O2 . . 113.29(3)
O1 S1 O3 . . 111.45(3)
O2 S1 O3 . . 111.65(3)
O1 S1 C1 . . 107.09(3)
O2 S1 C1 . . 106.47(3)
O3 S1 C1 . . 106.41(3)
C4 O4 H4 . . 112.6(5)
C2 C1 C6 . . 120.88(6)
C2 C1 S1 . . 119.90(5)
C6 C1 S1 . . 118.99(4)
C1 C2 C3 . . 119.96(6)
C1 C2 H2A . . 120.0
C3 C2 H2A . . 120.0
C4 C3 C2 . . 118.98(6)
C4 C3 H3A . . 120.5
C2 C3 H3A . . 120.5
O4 C4 C5 . . 121.96(6)
O4 C4 C3 . . 117.21(5)
C5 C4 C3 . . 120.83(6)
C4 C5 C6 . . 120.46(6)
C4 C5 H5A . . 119.8
C6 C5 H5A . . 119.8
C5 C6 C1 . . 118.89(5)
C5 C6 H6A . . 120.6
C1 C6 H6A . . 120.6
H4WA O4W H4WB . . 108.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O3WB . 2.0574(11)
Co1 O3WB 3_577 2.0574(11)
Co1 O2WB . 2.0645(11)
Co1 O2WB 3_577 2.0645(11)
Co1 O1W . 2.0745(8)
Co1 O1W 3_577 2.0745(8)
Co1 O2WA . 2.0861(11)
Co1 O2WA 3_577 2.0861(11)
Co1 O3WA . 2.1032(10)
Co1 O3WA 3_577 2.1032(10)
O1W H1WA . 0.845(4)
O1W H1WB . 0.846(4)
O2WA H2WA . 0.846(4)
O2WA H2WB . 0.844(4)
O2WB H2WC . 0.838(4)
O2WB H2WD . 0.844(4)
O3WA H3WA . 0.839(4)
O3WA H3WB . 0.843(4)
O3WB H3WC . 0.847(4)
O3WB H3WD . 0.845(4)
S1 O1 . 1.4591(7)
S1 O2 . 1.4621(6)
S1 O3 . 1.4728(8)
S1 C1 . 1.7640(8)
O4 C4 . 1.3721(9)
O4 H4 . 0.840(8)
C1 C2 . 1.3836(9)
C1 C6 . 1.3969(10)
C2 C3 . 1.3956(10)
C2 H2A . 0.9300
C3 C4 . 1.3931(10)
C3 H3A . 0.9300
C4 C5 . 1.3806(9)
C5 C6 . 1.3868(10)
C5 H5A . 0.9300
C6 H6A . 0.9300
O4W H4WA . 0.840(4)
O4W H4WB . 0.844(4)
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 H1WA O1 . 0.845(4) 1.928(4) 2.7667(11) 171.4(4) yes
O1W H1WB O4 2_556 0.846(4) 1.927(4) 2.7609(9) 168.0(5) yes
O2WA H2WA O3 1_565 0.846(4) 2.127(6) 2.8625(12) 145.2(8) yes
O2WA H2WB O4W . 0.844(4) 1.757(4) 2.5967(12) 172.7(8) yes
O3WA H3WB O4W 3_577 0.843(4) 1.806(4) 2.6398(14) 169.6(5) yes
O3WB H3WC O2 . 0.847(4) 1.886(5) 2.7193(13) 167.9(5) yes
O4 H4 O3 2_656 0.840(8) 1.916(7) 2.7543(10) 175.6(8) yes
O4W H4WA O2WB 3_587 0.840(4) 1.785(4) 2.6227(13) 175.6(4) yes
O4W H4WA O2WA 3_587 0.840(4) 2.040(5) 2.8436(12) 160.1(6) yes
O4W H4WB O2 1_465 0.844(4) 1.986(5) 2.8244(10) 171.9(6) yes
O2WB H2WD O3 1_565 0.844(4) 1.941(4) 2.7833(13) 175.1(6) yes
O3WB H3WD O3WB 3_677 0.845(4) 1.945(8) 2.6474(19) 139.8(11) 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
O1 S1 C1 C2 -41.52(6)
O2 S1 C1 C2 -163.00(5)
O3 S1 C1 C2 77.78(6)
O1 S1 C1 C6 143.96(5)
O2 S1 C1 C6 22.48(6)
O3 S1 C1 C6 -96.74(6)
C6 C1 C2 C3 -1.07(10)
S1 C1 C2 C3 -175.48(5)
C1 C2 C3 C4 0.72(10)
C2 C3 C4 O4 179.56(6)
C2 C3 C4 C5 -0.24(10)
O4 C4 C5 C6 -179.69(6)
C3 C4 C5 C6 0.10(10)
C4 C5 C6 C1 -0.42(9)
C2 C1 C6 C5 0.91(9)
S1 C1 C6 C5 175.37(5)
