#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202412.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_2202412
loop_
_publ_author_name
'Jian-Fang Ma'
'Jin Yang'
'Jing-Fu Liu'
_publ_section_title
;
 Hexaaquacobalt(II) 3-carboxy-4-hydroxybenzenesulfonate tetrahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m481
_journal_page_last               m482
_journal_paper_doi               10.1107/S1600536803013060
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (H2 O)6] (C7 H5 O6 S)2, 4H2 O'
_chemical_formula_moiety         'H12 Co O6 2+, 2C7 H5 O6 S 1-, 4H2 O'
_chemical_formula_sum            'C14 H30 Co O22 S2'
_chemical_formula_weight         673.43
_chemical_name_systematic        ?
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.73(2)
_cell_angle_beta                 96.274(18)
_cell_angle_gamma                102.803(16)
_cell_formula_units_Z            1
_cell_length_a                   6.5281(11)
_cell_length_b                   7.2358(18)
_cell_length_c                   14.627(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.78
_cell_measurement_theta_min      4.94
_cell_volume                     667.9(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3436
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             349
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.514
_refine_ls_extinction_coef       0.191(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0413
_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)+(0.0737P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2167
_reflns_number_total             2603
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6251.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2202412
_cod_database_fobs_code          2202412
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.4010(4) 0.1611(3) 0.35523(17) 0.0296(5) Uani d . 1 . . C
C2 0.3134(4) 0.1622(3) 0.43735(17) 0.0301(5) Uani d . 1 . . C
H2 0.1696 0.1118 0.4378 0.036 Uiso calc R 1 . . H
C3 0.4402(4) 0.2383(3) 0.51908(17) 0.0295(5) Uani d . 1 . . C
C4 0.6551(4) 0.3162(3) 0.51809(18) 0.0317(6) Uani d . 1 . . C
C5 0.7429(4) 0.3120(4) 0.4354(2) 0.0390(6) Uani d . 1 . . C
H5 0.8870 0.3609 0.4348 0.047 Uiso calc R 1 . . H
C6 0.6169(4) 0.2358(4) 0.35467(19) 0.0364(6) Uani d . 1 . . C
H6 0.6761 0.2342 0.2997 0.044 Uiso calc R 1 . . H
C7 0.3451(4) 0.2398(4) 0.60674(18) 0.0333(6) Uani d . 1 . . C
O1 0.1008(4) 0.2065(3) 0.23349(17) 0.0570(6) Uani d . 1 . . O
O2 0.1035(3) -0.1110(3) 0.26987(13) 0.0411(5) Uani d . 1 . . O
O3 0.3669(3) 0.0545(4) 0.18131(14) 0.0533(6) Uani d . 1 . . O
O4 0.1428(3) 0.1644(3) 0.59659(14) 0.0491(6) Uani d . 1 . . O
H4 0.0981 0.1678 0.6467 0.074 Uiso calc R 1 . . H
O5 0.4477(3) 0.3050(3) 0.68096(13) 0.0473(5) Uani d . 1 . . O
O6 0.7846(3) 0.3984(3) 0.59433(14) 0.0456(5) Uani d . 1 . . O
H6A 0.7166 0.3944 0.6384 0.068 Uiso calc R 1 . . H
OW1 0.7133(4) 0.3394(3) 0.97548(16) 0.0524(6) Uani d D 1 . . O
OW2 0.6192(4) 0.5244(3) 1.14137(14) 0.0447(5) Uani d D 1 . . O
OW3 0.7235(4) 0.7432(3) 0.97796(14) 0.0440(5) Uani d D 1 . . O
OW4 0.7426(3) 0.0557(3) 0.09898(15) 0.0453(5) Uani d D 1 . . O
OW5 0.0501(4) 0.5514(3) 0.16781(15) 0.0465(5) Uani d D 1 . . O
S1 0.23426(10) 0.07203(9) 0.25211(4) 0.0316(2) Uani d . 1 . . S
Co1 0.5000 0.5000 1.0000 0.0321(2) Uani d S 1 . . Co
H1A 0.766(5) 0.253(4) 1.007(2) 0.048 Uiso d D 1 . . H
H1B 0.790(5) 0.360(4) 0.9303(18) 0.048 Uiso d D 1 . . H
H2A 0.759(3) 0.541(5) 1.154(2) 0.048 Uiso d D 1 . . H
H2B 0.593(5) 0.604(4) 1.1840(19) 0.048 Uiso d D 1 . . H
H3A 0.736(5) 0.840(3) 1.0216(18) 0.048 Uiso d D 1 . . H
H3B 0.705(5) 0.801(4) 0.9243(16) 0.048 Uiso d D 1 . . H
H4A 0.616(4) 0.026(4) 0.119(2) 0.048 Uiso d D 1 . . H
H4B 0.850(4) 0.100(4) 0.1445(19) 0.048 Uiso d D 1 . . H
H5A 0.095(5) 0.648(3) 0.2079(19) 0.048 Uiso d D 1 . . H
H5B 0.103(5) 0.460(4) 0.191(2) 0.048 Uiso d D 1 . . H
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
_geom_angle_publ_flag
C2 C1 C6 . . 119.8(2) ?
C2 C1 S1 . . 119.07(19) ?
C6 C1 S1 . . 121.0(2) ?
C1 C2 C3 . . 120.2(2) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C2 C3 C4 . . 119.9(2) ?
C2 C3 C7 . . 119.9(2) ?
C4 C3 C7 . . 120.2(2) ?
O6 C4 C3 . . 122.7(2) ?
O6 C4 C5 . . 117.7(2) ?
C3 C4 C5 . . 119.6(2) ?
C6 C5 C4 . . 120.3(2) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 120.2(3) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
O5 C7 O4 . . 123.7(3) yes
O5 C7 C3 . . 123.2(2) ?
O4 C7 C3 . . 113.2(2) ?
C7 O4 H4 . . 109.5 ?
C4 O6 H6A . . 109.5 ?
Co1 OW1 H1A . . 134(2) ?
Co1 OW1 H1B . . 122(2) ?
H1A OW1 H1B . . 104(3) ?
Co1 OW2 H2A . . 116(2) ?
Co1 OW2 H2B . . 126(2) ?
H2A OW2 H2B . . 101(3) ?
Co1 OW3 H3A . . 113(2) ?
Co1 OW3 H3B . . 119(2) ?
H3A OW3 H3B . . 102(3) ?
H4A OW4 H4B . . 113(3) ?
H5A OW5 H5B . . 105(3) ?
O3 S1 O1 . . 113.39(15) yes
O3 S1 O2 . . 112.25(13) yes
O1 S1 O2 . . 109.67(14) yes
O3 S1 C1 . . 107.73(13) ?
O1 S1 C1 . . 106.42(13) ?
O2 S1 C1 . . 107.00(12) ?
OW1 Co1 OW1 2_667 . 180.0 ?
OW1 Co1 OW3 2_667 2_667 89.27(10) ?
OW1 Co1 OW3 . 2_667 90.73(10) ?
OW1 Co1 OW3 2_667 . 90.73(10) ?
OW1 Co1 OW3 . . 89.27(10) yes
OW3 Co1 OW3 2_667 . 180.0 ?
OW1 Co1 OW2 2_667 . 91.54(9) ?
OW1 Co1 OW2 . . 88.46(9) yes
OW3 Co1 OW2 2_667 . 89.29(9) ?
OW3 Co1 OW2 . . 90.71(9) yes
OW1 Co1 OW2 2_667 2_667 88.46(9) ?
OW1 Co1 OW2 . 2_667 91.54(9) ?
OW3 Co1 OW2 2_667 2_667 90.71(9) ?
OW3 Co1 OW2 . 2_667 89.29(9) ?
OW2 Co1 OW2 . 2_667 180.0 ?
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
C1 C2 . 1.386(3) ?
C1 C6 . 1.394(4) ?
C1 S1 . 1.764(3) ?
C2 C3 . 1.391(4) ?
C2 H2 . 0.930 ?
C3 C4 . 1.394(4) ?
C3 C7 . 1.485(3) ?
C4 O6 . 1.349(3) yes
C4 C5 . 1.395(4) ?
C5 C6 . 1.378(4) ?
C5 H5 . 0.930 ?
C6 H6 . 0.930 ?
C7 O5 . 1.226(3) yes
C7 O4 . 1.301(3) yes
O1 S1 . 1.459(2) yes
O2 S1 . 1.459(2) yes
O3 S1 . 1.439(2) yes
O4 H4 . 0.820 ?
O6 H6A . 0.820 ?
OW1 Co1 . 2.051(2) yes
OW1 H1A . 0.898(18) ?
OW1 H1B . 0.872(18) ?
OW2 Co1 . 2.113(2) yes
OW2 H2A . 0.892(18) ?
OW2 H2B . 0.885(18) ?
OW3 Co1 . 2.085(2) yes
OW3 H3A . 0.909(18) ?
OW3 H3B . 0.916(18) ?
OW4 H4A . 0.893(18) ?
OW4 H4B . 0.903(18) ?
OW5 H5A . 0.868(18) ?
OW5 H5B . 0.879(18) ?
Co1 OW1 2_667 2.051(2) ?
Co1 OW3 2_667 2.085(2) ?
Co1 OW2 2_667 2.113(2) ?
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
OW1 H1A OW4 1_556 0.898(18) 2.002(19) 2.823(3) 151(3)
OW1 H1B OW5 2_666 0.872(18) 1.917(19) 2.780(3) 170(3)
OW2 H2B O5 2_667 0.885(18) 2.114(19) 2.941(3) 155(3)
OW2 H2A OW5 1_656 0.892(18) 1.871(19) 2.759(3) 173(3)
OW3 H3A OW4 1_566 0.909(18) 1.873(19) 2.776(3) 172(3)
OW3 H3B O3 2_666 0.916(18) 1.978(19) 2.886(3) 171(3)
OW4 H4A O3 . 0.893(18) 1.992(19) 2.847(3) 160(3)
OW4 H4B O1 1_655 0.903(18) 1.961(19) 2.862(3) 174(3)
OW5 H5A O2 1_565 0.868(18) 1.911(19) 2.735(3) 158(3)
OW5 H5B O1 . 0.879(18) 1.961(19) 2.791(3) 157(3)
O4 H4 O2 2_556 0.82 1.88 2.652(3) 156
O6 H6A O5 . 0.82 1.91 2.633(3) 146
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
C6 C1 C2 C3 0.3(4)
S1 C1 C2 C3 -177.55(18)
C1 C2 C3 C4 0.9(4)
C1 C2 C3 C7 179.7(2)
C2 C3 C4 O6 177.5(2)
C7 C3 C4 O6 -1.3(4)
C2 C3 C4 C5 -1.9(4)
C7 C3 C4 C5 179.3(2)
O6 C4 C5 C6 -177.8(2)
C3 C4 C5 C6 1.7(4)
C4 C5 C6 C1 -0.4(4)
C2 C1 C6 C5 -0.6(4)
S1 C1 C6 C5 177.3(2)
C2 C3 C7 O5 -179.8(3)
C4 C3 C7 O5 -1.0(4)
C2 C3 C7 O4 0.4(3)
C4 C3 C7 O4 179.2(2)
C2 C1 S1 O3 -169.6(2)
C6 C1 S1 O3 12.6(3)
C2 C1 S1 O1 68.5(2)
C6 C1 S1 O1 -109.4(2)
C2 C1 S1 O2 -48.7(2)
C6 C1 S1 O2 133.4(2)
