#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202416.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_2202416
loop_
_publ_author_name
'Jian-Fang Ma'
'Jin Yang'
'Jing-Fu Liu'
_publ_section_title
;
 Hexaaquazinc(II) 3-carboxy-4-hydroxybenzenesulfonate tetrahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m487
_journal_page_last               m488
_journal_paper_doi               10.1107/S1600536803013096
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (H2 O)6] (C7 H5 O6 S)2, 4H2 O'
_chemical_formula_moiety         'H12 Zn O6 2+, 2C7 H5 O6 S 1-, 4H2 O'
_chemical_formula_sum            'C14 H30 O22 S2 Zn'
_chemical_formula_weight         679.87
_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                92.83(2)
_cell_angle_beta                 96.321(19)
_cell_angle_gamma                102.839(17)
_cell_formula_units_Z            1
_cell_length_a                   6.5367(14)
_cell_length_b                   7.2555(18)
_cell_length_c                   14.616(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.67
_cell_measurement_theta_min      4.82
_cell_volume                     669.8(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0438
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3445
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0334
_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)+(0.0454P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2101
_reflns_number_total             2615
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6255.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               2202416
_cod_database_fobs_code          2202416
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 0.4006(4) 0.1612(3) 0.35540(16) 0.0273(5) Uani d . 1 . . C
C2 0.3128(4) 0.1613(3) 0.43725(16) 0.0283(5) Uani d . 1 . . C
H2 0.1692 0.1104 0.4375 0.034 Uiso calc R 1 . . H
C3 0.4389(4) 0.2375(3) 0.51942(16) 0.0277(5) Uani d . 1 . . C
C4 0.6548(4) 0.3158(3) 0.51830(17) 0.0304(5) Uani d . 1 . . C
C5 0.7415(4) 0.3125(4) 0.43528(18) 0.0370(6) Uani d . 1 . . C
H5 0.8853 0.3620 0.4346 0.044 Uiso calc R 1 . . H
C6 0.6161(4) 0.2367(4) 0.35449(17) 0.0352(6) Uani d . 1 . . C
H6A 0.6748 0.2357 0.2994 0.042 Uiso calc R 1 . . H
C7 0.3455(4) 0.2393(4) 0.60727(17) 0.0324(6) Uani d . 1 . . C
O1 0.0984(4) 0.2068(3) 0.23376(15) 0.0558(6) Uani d . 1 . . O
O2 0.3650(3) 0.0564(3) 0.18078(13) 0.0519(6) Uani d . 1 . . O
O3 0.1035(3) -0.1103(2) 0.26922(12) 0.0398(5) Uani d . 1 . . O
O4 0.1419(3) 0.1632(3) 0.59701(13) 0.0488(5) Uani d . 1 . . O
H4 0.0974 0.1665 0.6472 0.073 Uiso calc R 1 . . H
O5 0.4479(3) 0.3045(3) 0.68175(12) 0.0455(5) Uani d . 1 . . O
O6 0.7842(3) 0.3981(3) 0.59463(13) 0.0443(5) Uani d . 1 . . O
H6 0.7171 0.3917 0.6390 0.066 Uiso calc R 1 . . H
OW1 0.7107(4) 0.3358(3) 0.97543(15) 0.0553(6) Uani d D 1 . . O
OW2 0.7260(4) 0.7416(3) 0.97855(13) 0.0440(5) Uani d D 1 . . O
OW3 0.6201(3) 0.5266(3) 1.14047(13) 0.0448(5) Uani d D 1 . . O
OW4 0.7399(3) 0.0528(3) 0.09920(14) 0.0465(5) Uani d D 1 . . O
OW5 0.9507(4) 0.4486(3) 0.83240(14) 0.0469(5) Uani d D 1 . . O
S1 0.23299(10) 0.07286(9) 0.25194(4) 0.03017(18) Uani d . 1 . . S
Zn1 0.5000 0.5000 1.0000 0.03347(17) Uani d S 1 . . Zn
H1A 0.744(5) 0.245(4) 1.0092(19) 0.050 Uiso d D 1 . . H
H1B 0.803(4) 0.363(4) 0.9370(19) 0.050 Uiso d D 1 . . H
H2A 0.740(5) 0.839(3) 1.0199(18) 0.050 Uiso d D 1 . . H
H2B 0.712(5) 0.793(4) 0.9263(15) 0.050 Uiso d D 1 . . H
H3A 0.758(3) 0.536(4) 1.150(2) 0.050 Uiso d D 1 . . H
H3B 0.597(5) 0.604(4) 1.1840(18) 0.050 Uiso d D 1 . . H
H4A 0.615(4) 0.028(4) 0.122(2) 0.050 Uiso d D 1 . . H
H4B 0.844(4) 0.098(4) 0.1448(17) 0.050 Uiso d D 1 . . H
H5A 0.896(5) 0.347(3) 0.7974(19) 0.050 Uiso d D 1 . . H
H5B 0.915(5) 0.546(3) 0.812(2) 0.050 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'
Zn Zn 0.2839 1.4301 '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 . . 120.3(2) ?
C2 C1 S1 . . 118.77(18) ?
C6 C1 S1 . . 120.91(19) ?
C1 C2 C3 . . 120.2(2) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C2 C3 C4 . . 119.5(2) ?
C2 C3 C7 . . 120.5(2) ?
C4 C3 C7 . . 120.0(2) ?
O6 C4 C5 . . 117.8(2) ?
O6 C4 C3 . . 122.6(2) ?
C5 C4 C3 . . 119.6(2) ?
C6 C5 C4 . . 120.5(2) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 119.9(2) ?
C5 C6 H6A . . 120.1 ?
C1 C6 H6A . . 120.1 ?
O5 C7 O4 . . 123.6(2) yes
O5 C7 C3 . . 123.6(2) ?
O4 C7 C3 . . 112.9(2) ?
C7 O4 H4 . . 109.5 ?
C4 O6 H6 . . 109.5 ?
Zn1 OW1 H1A . . 128(2) ?
Zn1 OW1 H1B . . 123(2) ?
H1A OW1 H1B . . 108(3) ?
Zn1 OW2 H2A . . 115(2) ?
Zn1 OW2 H2B . . 118(2) ?
H2A OW2 H2B . . 103(3) ?
Zn1 OW3 H3A . . 114(2) ?
Zn1 OW3 H3B . . 127(2) ?
H3A OW3 H3B . . 104(3) ?
H4A OW4 H4B . . 109(3) ?
H5A OW5 H5B . . 113(3) ?
O2 S1 O3 . . 112.10(12) yes
O2 S1 O1 . . 113.37(14) yes
O3 S1 O1 . . 109.74(13) yes
O2 S1 C1 . . 107.70(12) ?
O3 S1 C1 . . 106.94(11) ?
O1 S1 C1 . . 106.62(12) ?
OW1 Zn1 OW1 . 2_667 180.0 ?
OW1 Zn1 OW2 . . 89.56(10) yes
OW1 Zn1 OW2 2_667 . 90.44(10) ?
OW1 Zn1 OW2 . 2_667 90.44(10) ?
OW1 Zn1 OW2 2_667 2_667 89.56(10) ?
OW2 Zn1 OW2 . 2_667 180.0 ?
OW1 Zn1 OW3 . 2_667 91.40(9) ?
OW1 Zn1 OW3 2_667 2_667 88.60(9) ?
OW2 Zn1 OW3 . 2_667 90.05(8) ?
OW2 Zn1 OW3 2_667 2_667 89.95(9) ?
OW1 Zn1 OW3 . . 88.60(9) yes
OW1 Zn1 OW3 2_667 . 91.40(9) ?
OW2 Zn1 OW3 . . 89.95(9) yes
OW2 Zn1 OW3 2_667 . 90.05(8) ?
OW3 Zn1 OW3 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 . 1.383(3) ?
C1 C6 . 1.395(4) ?
C1 S1 . 1.768(2) ?
C2 C3 . 1.393(3) ?
C2 H2 . 0.930 ?
C3 C4 . 1.401(3) ?
C3 C7 . 1.482(3) ?
C4 O6 . 1.349(3) yes
C4 C5 . 1.396(4) ?
C5 C6 . 1.375(3) ?
C5 H5 . 0.930 ?
C6 H6A . 0.930 ?
C7 O5 . 1.227(3) yes
C7 O4 . 1.311(3) yes
O1 S1 . 1.463(2) yes
O2 S1 . 1.440(2) yes
O3 S1 . 1.4582(18) yes
O4 H4 . 0.820 ?
O6 H6 . 0.820 ?
OW1 Zn1 . 2.059(2) yes
OW1 H1A . 0.891(18) ?
OW1 H1B . 0.868(18) ?
OW2 Zn1 . 2.088(2) yes
OW2 H2A . 0.889(18) ?
OW2 H2B . 0.870(18) ?
OW3 Zn1 . 2.099(2) yes
OW3 H3A . 0.887(18) ?
OW3 H3B . 0.878(18) ?
OW4 H4A . 0.901(18) ?
OW4 H4B . 0.890(18) ?
OW5 H5A . 0.859(18) ?
OW5 H5B . 0.846(18) ?
Zn1 OW1 2_667 2.059(2) ?
Zn1 OW2 2_667 2.088(2) ?
Zn1 OW3 2_667 2.099(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 0.891(18) 1.964(19) 2.827(3) 162(3)
OW1 H1B OW5 . 0.868(18) 1.950(19) 2.797(3) 165(3)
OW2 H2A OW4 1_566 0.889(18) 1.891(18) 2.775(3) 173(3)
OW2 H2B O2 2_666 0.870(18) 2.035(19) 2.889(3) 167(3)
OW3 H3A OW5 2_767 0.887(18) 1.868(19) 2.754(3) 178(3)
OW3 H3B O5 2_667 0.878(18) 2.111(19) 2.938(3) 157(3)
OW4 H4A O2 . 0.901(18) 1.971(19) 2.845(3) 163(3)
OW4 H4B O1 1_655 0.890(18) 1.981(19) 2.866(3) 173(3)
OW5 H5A O3 2_656 0.859(18) 1.934(19) 2.738(3) 155(3)
OW5 H5B O1 2_666 0.846(18) 1.964(19) 2.796(3) 167(3)
O4 H4 O3 2_556 0.82 1.88 2.653(3) 156
O6 H6 O5 . 0.82 1.92 2.637(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 0.2(4)
S1 C1 C2 C3 -177.19(18)
C1 C2 C3 C4 0.7(4)
C1 C2 C3 C7 179.6(2)
C2 C3 C4 O6 177.5(2)
C7 C3 C4 O6 -1.4(4)
C2 C3 C4 C5 -1.5(4)
C7 C3 C4 C5 179.6(2)
O6 C4 C5 C6 -177.7(2)
C3 C4 C5 C6 1.3(4)
C4 C5 C6 C1 -0.4(4)
C2 C1 C6 C5 -0.4(4)
S1 C1 C6 C5 177.0(2)
C2 C3 C7 O5 -179.9(2)
C4 C3 C7 O5 -1.0(4)
C2 C3 C7 O4 0.3(3)
C4 C3 C7 O4 179.2(2)
C2 C1 S1 O2 -169.8(2)
C6 C1 S1 O2 12.8(2)
C2 C1 S1 O3 -49.2(2)
C6 C1 S1 O3 133.4(2)
C2 C1 S1 O1 68.2(2)
C6 C1 S1 O1 -109.2(2)
