#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/42/2224232.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_2224232
loop_
_publ_author_name
'Zhang, Wei'
'Chen, Yuan-Tao'
_publ_section_title
;
 Hexaaquacobalt(II) bis(4-amino-3-methylbenzenesulfonate)
;
_journal_coeditor_code           HB5188
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1548
_journal_paper_doi               10.1107/S1600536809046583
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (H2 O)6] (C7 H8 N O3 S)2'
_chemical_formula_moiety         'Co H12 O6 2+, 2(C7 H8 N O3 S -)'
_chemical_formula_sum            'C14 H28 Co N2 O12 S2'
_chemical_formula_weight         539.43
_chemical_name_systematic
;
Hexaaquacobalt(II) bis(4-amino-3-methylbenzenesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.080(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3090(10)
_cell_length_b                   7.0513(11)
_cell_length_c                   24.262(4)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.29
_cell_volume                     1076.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5530
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.325
_refine_ls_extinction_coef       0.0268(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0252
_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/[σ²(Fo²)+(0.035P)²+0.4723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                1690
_reflns_number_total             1921
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5188.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224232
_cod_database_fobs_code          2224232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.5000 0.5000 0.0000 0.02153(14) Uani d S 1 . .
S S1 0.59383(7) 0.51047(6) 0.403529(19) 0.02233(15) Uani d . 1 . .
O O1 0.5037(2) 0.66812(19) 0.43304(5) 0.0324(3) Uani d . 1 . .
O O2 0.5014(2) 0.32921(19) 0.41856(5) 0.0315(3) Uani d . 1 . .
O O3 0.8256(2) 0.50668(17) 0.41067(6) 0.0311(3) Uani d . 1 . .
O O4 0.3989(2) 0.73519(19) 0.04326(6) 0.0363(3) Uani d . 1 . .
H H7 0.2775 0.7762 0.0506 0.054 Uiso d R 1 . .
H H8 0.4888 0.8156 0.0567 0.054 Uiso d R 1 . .
O O5 0.4048(2) 0.3100(2) 0.05939(6) 0.0365(4) Uani d . 1 . .
H H9 0.2842 0.2560 0.0589 0.055 Uiso d R 1 . .
H H10 0.4924 0.2201 0.0664 0.055 Uiso d R 1 . .
O O6 0.7970(2) 0.50949(18) 0.04025(7) 0.0418(4) Uani d . 1 . .
H H12 0.8684 0.6054 0.0519 0.063 Uiso d R 1 . .
H H11 0.8706 0.4134 0.0507 0.063 Uiso d R 1 . .
N N1 0.3463(3) 0.6380(3) 0.16739(7) 0.0474(5) Uani d . 1 . .
H H1A 0.2229 0.6845 0.1580 0.057 Uiso calc R 1 . .
H H1B 0.4320 0.6115 0.1425 0.057 Uiso calc R 1 . .
C C1 0.5244(3) 0.5467(2) 0.33285(7) 0.0232(4) Uani d . 1 . .
C C2 0.6647(3) 0.5036(2) 0.29306(8) 0.0247(4) Uani d . 1 . .
H H2 0.7980 0.4545 0.3039 0.030 Uiso calc R 1 . .
C C3 0.6088(3) 0.5326(2) 0.23743(8) 0.0260(4) Uani d . 1 . .
C C4 0.4060(3) 0.6062(3) 0.22179(8) 0.0289(4) Uani d . 1 . .
C C5 0.2676(3) 0.6489(3) 0.26221(8) 0.0307(4) Uani d . 1 . .
H H5 0.1341 0.6985 0.2518 0.037 Uiso calc R 1 . .
C C6 0.3248(3) 0.6188(3) 0.31715(8) 0.0289(4) Uani d . 1 . .
H H6 0.2301 0.6467 0.3437 0.035 Uiso calc R 1 . .
C C7 0.7578(4) 0.4865(3) 0.19380(9) 0.0360(5) Uani d . 1 . .
H H7A 0.8888 0.4387 0.2110 0.054 Uiso calc R 1 . .
H H7B 0.7854 0.5991 0.1733 0.054 Uiso calc R 1 . .
H H7C 0.6945 0.3923 0.1693 0.054 Uiso calc R 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'
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'
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
O6 Co1 O6 3_665 . 180.0 ?
O6 Co1 O4 3_665 3_665 92.07(6) ?
O6 Co1 O4 . 3_665 87.93(6) ?
O6 Co1 O4 3_665 . 87.93(6) ?
O6 Co1 O4 . . 92.07(6) ?
O4 Co1 O4 3_665 . 180.0 ?
O6 Co1 O5 3_665 . 90.56(6) ?
O6 Co1 O5 . . 89.44(6) ?
O4 Co1 O5 3_665 . 87.15(6) ?
O4 Co1 O5 . . 92.85(6) ?
O6 Co1 O5 3_665 3_665 89.44(6) ?
O6 Co1 O5 . 3_665 90.56(6) ?
O4 Co1 O5 3_665 3_665 92.85(6) ?
O4 Co1 O5 . 3_665 87.15(6) ?
O5 Co1 O5 . 3_665 180.0 ?
O1 S1 O3 . . 112.18(8) ?
O1 S1 O2 . . 111.56(9) ?
O3 S1 O2 . . 111.60(7) ?
O1 S1 C1 . . 106.81(8) ?
O3 S1 C1 . . 107.24(8) ?
O2 S1 C1 . . 107.10(8) ?
Co1 O4 H7 . . 133.5 ?
Co1 O4 H8 . . 120.2 ?
H7 O4 H8 . . 106.2 ?
Co1 O5 H9 . . 125.3 ?
Co1 O5 H10 . . 113.7 ?
H9 O5 H10 . . 103.7 ?
Co1 O6 H12 . . 129.0 ?
Co1 O6 H11 . . 125.2 ?
H12 O6 H11 . . 105.7 ?
C4 N1 H1A . . 120.0 ?
C4 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C6 C1 C2 . . 120.05(17) ?
C6 C1 S1 . . 118.67(14) ?
C2 C1 S1 . . 121.28(14) ?
C3 C2 C1 . . 120.94(17) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C4 . . 118.72(17) ?
C2 C3 C7 . . 121.77(18) ?
C4 C3 C7 . . 119.51(17) ?
N1 C4 C5 . . 120.13(17) ?
N1 C4 C3 . . 120.29(18) ?
C5 C4 C3 . . 119.58(17) ?
C6 C5 C4 . . 121.08(17) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C1 . . 119.63(17) ?
C5 C6 H6 . . 120.2 ?
C1 C6 H6 . . 120.2 ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
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 O6 3_665 2.0515(14) ?
Co1 O6 . 2.0515(14) y
Co1 O4 3_665 2.0866(13) ?
Co1 O4 . 2.0866(13) y
Co1 O5 . 2.0868(13) y
Co1 O5 3_665 2.0868(13) ?
S1 O1 . 1.4593(13) ?
S1 O3 . 1.4603(14) ?
S1 O2 . 1.4617(13) ?
S1 C1 . 1.7580(18) ?
O4 H7 . 0.8498 ?
O4 H8 . 0.8498 ?
O5 H9 . 0.8500 ?
O5 H10 . 0.8499 ?
O6 H12 . 0.8499 ?
O6 H11 . 0.8499 ?
N1 C4 . 1.365(2) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
C1 C6 . 1.386(2) ?
C1 C2 . 1.389(3) ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.407(3) ?
C3 C7 . 1.500(3) ?
C4 C5 . 1.392(3) ?
C5 C6 . 1.372(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
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
N1 H1A O2 2_555 0.86 2.47 3.214(2) 145
N1 H1B O4 . 0.86 2.56 3.129(2) 125
O4 H7 O2 2_555 0.85 2.00 2.8300(19) 167
O4 H8 O3 2_655 0.85 1.92 2.7675(19) 176
O5 H9 O1 2_545 0.85 1.94 2.7828(19) 170
O5 H10 O3 2_645 0.85 1.95 2.7963(19) 174
O6 H11 O1 2_645 0.85 1.93 2.7711(19) 169
O6 H12 O2 2_655 0.85 1.90 2.7419(19) 173
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 C1 C6 . . . . -38.02(17) ?
O3 S1 C1 C6 . . . . -158.47(14) ?
O2 S1 C1 C6 . . . . 81.62(16) ?
O1 S1 C1 C2 . . . . 142.30(14) ?
O3 S1 C1 C2 . . . . 21.85(16) ?
O2 S1 C1 C2 . . . . -98.06(15) ?
C6 C1 C2 C3 . . . . 0.4(3) ?
S1 C1 C2 C3 . . . . -179.97(13) ?
C1 C2 C3 C4 . . . . -0.2(3) ?
C1 C2 C3 C7 . . . . -179.85(17) ?
C2 C3 C4 N1 . . . . 179.47(17) ?
C7 C3 C4 N1 . . . . -0.9(3) ?
C2 C3 C4 C5 . . . . 0.3(3) ?
C7 C3 C4 C5 . . . . 179.96(17) ?
N1 C4 C5 C6 . . . . -179.70(19) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C4 C5 C6 C1 . . . . 0.7(3) ?
C2 C1 C6 C5 . . . . -0.6(3) ?
S1 C1 C6 C5 . . . . 179.75(15) ?
