#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7018150
loop_
_publ_author_name
'Ren, Yi-Xia'
'Xiao, Shan-Shan'
'Zheng, Xiang-Jun'
'Li, Li-Cun'
'Jin, Lin-Pei'
_publ_section_title
;
 Self-assembly, crystal structures, and properties of
 metal-2-sulfoterephthalate frameworks based on [M(4)(μ(3)-OH)(2)](6+)
 clusters (M = Co, Mn, Zn and Cd).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2639
_journal_page_last               2647
_journal_paper_doi               10.1039/c2dt11532h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C8 H6 O9 S Zn2'
_chemical_formula_weight         408.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1269(2)
_cell_length_b                   11.9840(2)
_cell_length_c                   22.0101(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2143.62(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7846
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.717
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0268
_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)+(0.0306P)²+0.3627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2030
_reflns_number_total             2479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11532h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbca
_cod_original_formula_sum        'C8 H6 O9 S1 Zn2'
_cod_database_code               7018150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6656(3) -0.0703(2) 0.91297(11) 0.0107(5) Uani 1 1 d .
C2 C 0.6196(3) -0.0399(2) 0.84846(11) 0.0128(5) Uani 1 1 d .
C3 C 0.6731(3) -0.1094(3) 0.80192(12) 0.0179(6) Uani 1 1 d .
H3 H 0.7277 -0.1755 0.8111 0.022 Uiso 1 1 calc R
C4 C 0.6452(3) -0.0804(3) 0.74150(12) 0.0188(6) Uani 1 1 d .
H4 H 0.6843 -0.1260 0.7105 0.023 Uiso 1 1 calc R
C5 C 0.5592(3) 0.0167(2) 0.72727(12) 0.0151(6) Uani 1 1 d .
C6 C 0.5276(3) 0.0472(2) 0.66196(11) 0.0149(6) Uani 1 1 d .
C7 C 0.5005(3) 0.0842(2) 0.77399(11) 0.0145(6) Uani 1 1 d .
H7 H 0.4402 0.1480 0.7649 0.017 Uiso 1 1 calc R
C8 C 0.5317(3) 0.0565(2) 0.83382(11) 0.0131(5) Uani 1 1 d .
O1 O 0.7424(2) 0.00168(15) 0.94373(8) 0.0134(4) Uani 1 1 d .
O2 O 0.6267(2) -0.16448(16) 0.93306(8) 0.0157(4) Uani 1 1 d .
O3 O 0.5952(3) -0.01265(17) 0.62256(8) 0.0205(5) Uani 1 1 d .
O4 O 0.4328(2) 0.12868(17) 0.65258(8) 0.0190(4) Uani 1 1 d .
O5 O 0.5957(2) 0.21430(17) 0.91126(8) 0.0169(4) Uani 1 1 d .
O6 O 0.3971(2) 0.07558(17) 0.94051(8) 0.0175(4) Uani 1 1 d .
O7 O 0.3278(2) 0.21447(17) 0.86449(9) 0.0191(4) Uani 1 1 d .
O8 O 0.9988(2) -0.11631(18) 1.01156(9) 0.0142(4) Uani 1 1 d .
O9 O 0.7057(2) 0.15289(18) 1.04158(9) 0.0205(5) Uani 1 1 d D
S1 S 0.45503(8) 0.14619(6) 0.89128(3) 0.01187(15) Uani 1 1 d .
Zn1 Zn 0.83857(4) 0.16688(3) 0.927465(13) 0.01290(9) Uani 1 1 d .
Zn2 Zn 0.83245(4) -0.00180(3) 1.035680(13) 0.01354(10) Uani 1 1 d .
H8A H 0.969(4) -0.159(3) 0.9946(16) 0.024(11) Uiso 1 1 d .
H9A H 0.590(2) 0.148(3) 1.0471(18) 0.069(10) Uiso 1 1 d D
H9B H 0.743(5) 0.195(3) 1.0751(14) 0.069(10) Uiso 1 1 d D
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 123.5(2) . .
O2 C1 C2 119.0(2) . .
O1 C1 C2 117.5(2) . .
C3 C2 C8 119.1(2) . .
C3 C2 C1 118.1(2) . .
C8 C2 C1 122.8(2) . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C7 C5 C4 119.4(2) . .
C7 C5 C6 120.4(2) . .
C4 C5 C6 120.2(2) . .
O3 C6 O4 126.7(2) . .
O3 C6 C5 116.6(2) . .
O4 C6 C5 116.7(2) . .
C8 C7 C5 120.1(3) . .
C8 C7 H7 119.9 . .
C5 C7 H7 119.9 . .
C7 C8 C2 120.8(2) . .
C7 C8 S1 118.0(2) . .
C2 C8 S1 121.13(19) . .
C1 O1 Zn2 131.26(17) . .
C1 O1 Zn1 135.82(16) . .
Zn2 O1 Zn1 92.90(7) . .
C1 O2 Zn1 146.57(17) . 8_755
C6 O3 Zn2 137.62(19) . 2_654
C6 O4 Zn1 124.23(18) . 6_557
S1 O5 Zn1 129.44(12) . .
S1 O6 Zn2 135.17(12) . 5_657
Zn1 O8 Zn2 118.82(10) 5_757 .
Zn1 O8 Zn2 95.73(8) 5_757 5_757
Zn2 O8 Zn2 95.98(9) . 5_757
Zn1 O8 H8A 113(3) 5_757 .
Zn2 O8 H8A 115(3) . .
Zn2 O8 H8A 116(3) 5_757 .
Zn2 O9 H9A 116(3) . .
Zn2 O9 H9B 111(3) . .
H9A O9 H9B 104(2) . .
O7 S1 O6 113.72(11) . .
O7 S1 O5 111.32(12) . .
O6 S1 O5 110.61(11) . .
O7 S1 C8 107.68(12) . .
O6 S1 C8 107.02(13) . .
O5 S1 C8 106.05(12) . .
O4 Zn1 O8 105.97(8) 6_657 5_757
O4 Zn1 O2 103.26(8) 6_657 8_765
O8 Zn1 O2 99.76(8) 5_757 8_765
O4 Zn1 O5 106.12(8) 6_657 .
O8 Zn1 O5 146.30(8) 5_757 .
O2 Zn1 O5 82.63(8) 8_765 .
O4 Zn1 O1 94.34(8) 6_657 .
O8 Zn1 O1 81.28(8) 5_757 .
O2 Zn1 O1 161.24(7) 8_765 .
O5 Zn1 O1 86.31(8) . .
O4 Zn1 Zn2 122.43(6) 6_657 .
O8 Zn1 Zn2 45.21(6) 5_757 .
O2 Zn1 Zn2 126.57(5) 8_765 .
O5 Zn1 Zn2 106.96(6) . .
O1 Zn1 Zn2 43.48(5) . .
O8 Zn2 O3 96.56(8) . 2_655
O8 Zn2 O9 160.64(8) . .
O3 Zn2 O9 90.49(8) 2_655 .
O8 Zn2 O6 111.89(8) . 5_657
O3 Zn2 O6 93.32(8) 2_655 5_657
O9 Zn2 O6 85.56(8) . 5_657
O8 Zn2 O1 89.62(7) . .
O3 Zn2 O1 173.34(8) 2_655 .
O9 Zn2 O1 82.86(8) . .
O6 Zn2 O1 86.66(7) 5_657 .
O8 Zn2 O8 84.02(9) . 5_757
O3 Zn2 O8 102.08(8) 2_655 5_757
O9 Zn2 O8 76.87(8) . 5_757
O6 Zn2 O8 156.58(7) 5_657 5_757
O1 Zn2 O8 76.01(7) . 5_757
O8 Zn2 Zn1 103.36(6) . .
O3 Zn2 Zn1 131.72(6) 2_655 .
O9 Zn2 Zn1 59.32(6) . .
O6 Zn2 Zn1 118.04(5) 5_657 .
O1 Zn2 Zn1 43.62(5) . .
O8 Zn2 Zn1 39.07(5) 5_757 .
O8 Zn2 Zn2 44.82(6) . 5_757
O3 Zn2 Zn2 102.76(6) 2_655 5_757
O9 Zn2 Zn2 116.01(6) . 5_757
O6 Zn2 Zn2 152.53(6) 5_657 5_757
O1 Zn2 Zn2 79.89(5) . 5_757
O8 Zn2 Zn2 39.20(5) 5_757 5_757
Zn1 Zn2 Zn2 66.203(12) . 5_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.253(3) .
C1 O1 1.261(3) .
C1 C2 1.513(3) .
C2 C3 1.390(4) .
C2 C8 1.397(4) .
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C5 1.393(4) .
C4 H4 0.9300 .
C5 C7 1.392(4) .
C5 C6 1.505(3) .
C6 O3 1.252(3) .
C6 O4 1.261(3) .
C7 C8 1.382(3) .
C7 H7 0.9300 .
C8 S1 1.773(3) .
O1 Zn2 2.1525(18) .
O1 Zn1 2.1583(19) .
O2 Zn1 2.044(2) 8_755
O3 Zn2 2.0082(19) 2_654
O4 Zn1 1.9748(18) 6_557
O5 S1 1.472(2) .
O5 Zn1 2.0850(19) .
O6 S1 1.4532(19) .
O6 Zn2 2.1297(18) 5_657
O7 S1 1.4442(19) .
O8 Zn1 1.979(2) 5_757
O8 Zn2 1.998(2) .
O8 Zn2 2.228(2) 5_757
O8 H8A 0.68(3) .
O9 Zn2 2.125(2) .
O9 H9A 0.950(18) .
O9 H9B 0.941(18) .
Zn1 O4 1.9748(18) 6_657
Zn1 O8 1.979(2) 5_757
Zn1 O2 2.044(2) 8_765
Zn1 Zn2 3.1244(4) .
Zn2 O3 2.0082(19) 2_655
Zn2 O6 2.1297(19) 5_657
Zn2 O8 2.228(2) 5_757
Zn2 Zn2 3.1440(6) 5_757
