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#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500329.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_4500329
loop_
_publ_author_name
'Zhang, Ya-Nan'
'Liu, Ping'
'Wang, Yao-Yu'
'Wu, Ling-Yue'
'Pang, Ling-Yan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Syntheses and Crystal Structures of a Series of Zn(II)/Cd(II)
 Coordination Polymers Constructed from a Flexible
 6,6′-Dithiodinicotinic Acid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1531
_journal_paper_doi               10.1021/cg101433t
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C12 H8 N2 O5 S2 Zn'
_chemical_formula_sum            'C12 H8 N2 O5 S2 Zn'
_chemical_formula_weight         389.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.150(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.989(8)
_cell_length_b                   13.251(5)
_cell_length_c                   11.174(4)
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.489
_cell_volume                     3231(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6830
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0727
_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)+(0.1127P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                2366
_reflns_number_total             2881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101433t_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn 0.76260(4) -0.26419(5) 0.13439(6) 0.0317(4) Uani 1 1 d .
C1 C 0.7253(3) -0.0647(5) 0.0452(6) 0.0369(16) Uani 1 1 d .
C2 C 0.7108(3) 0.0441(5) 0.0600(6) 0.0349(16) Uani 1 1 d .
C3 C 0.7250(3) 0.0909(5) 0.1703(6) 0.0323(15) Uani 1 1 d .
H3 H 0.7436 0.0531 0.2349 0.039 Uiso 1 1 calc R
C4 C 0.6834(4) 0.1011(5) -0.0351(6) 0.0427(19) Uani 1 1 d .
H4 H 0.6742 0.0720 -0.1109 0.051 Uiso 1 1 calc R
C5 C 0.6694(4) 0.2006(6) -0.0180(6) 0.047(2) Uani 1 1 d .
H5 H 0.6501 0.2391 -0.0811 0.057 Uiso 1 1 calc R
C6 C 0.6849(3) 0.2424(5) 0.0953(6) 0.0340(16) Uani 1 1 d .
C7 C 0.5461(3) 0.3814(5) -0.0120(6) 0.0382(16) Uani 1 1 d .
N2 N 0.5087(4) 0.3962(8) -0.1103(6) 0.074(3) Uani 1 1 d .
C9 C 0.4482(4) 0.3699(9) -0.1118(8) 0.066(3) Uani 1 1 d .
H9 H 0.4210 0.3826 -0.1807 0.079 Uiso 1 1 calc R
C10 C 0.4268(4) 0.3253(5) -0.0136(7) 0.0430(18) Uani 1 1 d .
C11 C 0.4691(5) 0.3115(9) 0.0836(11) 0.079(3) Uani 1 1 d .
H11 H 0.4567 0.2841 0.1533 0.095 Uiso 1 1 calc R
C12 C 0.3618(4) 0.2981(6) -0.0142(7) 0.0416(17) Uani 1 1 d .
N1 N 0.7131(3) 0.1892(4) 0.1883(5) 0.0322(13) Uani 1 1 d .
C8 C 0.5294(4) 0.3364(8) 0.0835(9) 0.076(3) Uani 1 1 d .
H8 H 0.5580 0.3218 0.1497 0.092 Uiso 1 1 calc R
O1 O 0.3272(3) 0.3002(5) -0.1134(5) 0.0555(15) Uani 1 1 d .
O2 O 0.3452(3) 0.2749(4) 0.0858(5) 0.0557(15) Uani 1 1 d .
O3 O 0.7221(3) -0.0965(4) -0.0609(4) 0.0527(16) Uani 1 1 d .
O4 O 0.7392(3) -0.1170(4) 0.1383(4) 0.0449(13) Uani 1 1 d .
S1 S 0.62237(9) 0.42394(13) -0.02025(17) 0.0415(5) Uani 1 1 d .
S2 S 0.67032(9) 0.37019(13) 0.13169(16) 0.0403(5) Uani 1 1 d .
O5 O 0.521(3) 0.950(4) 0.165(6) 0.63(3) Uani 1 1 d U
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'
Zn Zn 0.2839 1.4301 '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'
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
O1 Zn1 O4 89.0(3) 5_655 .
O1 Zn1 O2 157.9(2) 5_655 3_545
O4 Zn1 O2 89.9(2) . 3_545
O1 Zn1 O3 87.0(3) 5_655 7_645
O4 Zn1 O3 157.95(19) . 7_645
O2 Zn1 O3 85.8(2) 3_545 7_645
O1 Zn1 N1 99.9(2) 5_655 4_645
O4 Zn1 N1 107.6(2) . 4_645
O2 Zn1 N1 101.5(2) 3_545 4_645
O3 Zn1 N1 94.5(2) 7_645 4_645
O1 Zn1 Zn1 81.81(17) 5_655 7_645
O4 Zn1 Zn1 83.41(14) . 7_645
O2 Zn1 Zn1 76.16(17) 3_545 7_645
O3 Zn1 Zn1 74.56(14) 7_645 7_645
N1 Zn1 Zn1 168.86(16) 4_645 7_645
O3 C1 O4 125.3(6) . .
O3 C1 C2 116.3(6) . .
O4 C1 C2 118.3(6) . .
C4 C2 C3 118.1(6) . .
C4 C2 C1 121.5(6) . .
C3 C2 C1 120.4(6) . .
N1 C3 C2 122.7(6) . .
N1 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C5 C4 C2 120.2(7) . .
C5 C4 H4 119.9 . .
C2 C4 H4 119.9 . .
C4 C5 C6 118.6(6) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N1 C6 C5 122.3(6) . .
N1 C6 S2 113.7(5) . .
C5 C6 S2 124.0(5) . .
N2 C7 C8 122.8(8) . .
N2 C7 S1 114.1(6) . .
C8 C7 S1 123.1(6) . .
C7 N2 C9 118.8(8) . .
N2 C9 C10 121.7(8) . .
N2 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C11 C10 C9 115.3(8) . .
C11 C10 C12 122.8(8) . .
C9 C10 C12 121.9(7) . .
C10 C11 C8 122.5(9) . .
C10 C11 H11 118.7 . .
C8 C11 H11 118.7 . .
O2 C12 O1 125.3(8) . .
O2 C12 C10 116.4(7) . .
O1 C12 C10 118.4(7) . .
C6 N1 C3 118.1(5) . .
C6 N1 Zn1 128.3(4) . 4_655
C3 N1 Zn1 113.4(4) . 4_655
C7 C8 C11 118.7(8) . .
C7 C8 H8 120.7 . .
C11 C8 H8 120.7 . .
C12 O1 Zn1 124.7(6) . 5_655
C12 O2 Zn1 132.0(6) . 3_455
C1 O3 Zn1 133.2(5) . 7_645
C1 O4 Zn1 123.4(4) . .
C7 S1 S2 104.0(2) . .
C6 S2 S1 103.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.017(6) 5_655
Zn1 O4 2.019(5) .
Zn1 O2 2.027(7) 3_545
Zn1 O3 2.064(5) 7_645
Zn1 N1 2.080(5) 4_645
Zn1 Zn1 3.0091(17) 7_645
C1 O3 1.252(8) .
C1 O4 1.256(8) .
C1 C2 1.490(9) .
C2 C4 1.380(9) .
C2 C3 1.380(9) .
C3 N1 1.349(8) .
C3 H3 0.9300 .
C4 C5 1.373(10) .
C4 H4 0.9300 .
C5 C6 1.385(10) .
C5 H5 0.9300 .
C6 N1 1.342(8) .
C6 S2 1.779(6) .
C7 N2 1.303(10) .
C7 C8 1.315(12) .
C7 S1 1.782(8) .
N2 C9 1.372(12) .
C9 C10 1.380(12) .
C9 H9 0.9300 .
C10 C11 1.352(12) .
C10 C12 1.473(11) .
C11 C8 1.367(13) .
C11 H11 0.9300 .
C12 O2 1.256(10) .
C12 O1 1.264(9) .
N1 Zn1 2.080(5) 4_655
C8 H8 0.9300 .
O1 Zn1 2.017(6) 5_655
O2 Zn1 2.027(7) 3_455
O3 Zn1 2.064(5) 7_645
S1 S2 2.014(2) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 C1 C2 C4 13.0(11) . .
O4 C1 C2 C4 -166.5(8) . .
O3 C1 C2 C3 -166.7(7) . .
O4 C1 C2 C3 13.9(11) . .
C4 C2 C3 N1 0.0(11) . .
C1 C2 C3 N1 179.7(7) . .
C3 C2 C4 C5 -1.7(12) . .
C1 C2 C4 C5 178.7(8) . .
C2 C4 C5 C6 1.5(13) . .
C4 C5 C6 N1 0.3(13) . .
C4 C5 C6 S2 179.7(7) . .
C8 C7 N2 C9 4.4(15) . .
S1 C7 N2 C9 -177.3(8) . .
C7 N2 C9 C10 -2.3(16) . .
N2 C9 C10 C11 1.3(15) . .
N2 C9 C10 C12 179.2(8) . .
C9 C10 C11 C8 -2.4(17) . .
C12 C10 C11 C8 179.7(10) . .
C11 C10 C12 O2 10.0(12) . .
C9 C10 C12 O2 -167.7(8) . .
C11 C10 C12 O1 -170.2(9) . .
C9 C10 C12 O1 12.1(12) . .
C5 C6 N1 C3 -1.9(11) . .
S2 C6 N1 C3 178.7(5) . .
C5 C6 N1 Zn1 -177.7(6) . 4_655
S2 C6 N1 Zn1 2.9(9) . 4_655
C2 C3 N1 C6 1.8(11) . .
C2 C3 N1 Zn1 178.1(6) . 4_655
N2 C7 C8 C11 -5.5(17) . .
S1 C7 C8 C11 176.4(9) . .
C10 C11 C8 C7 4.5(19) . .
O2 C12 O1 Zn1 -1.0(12) . 5_655
C10 C12 O1 Zn1 179.2(5) . 5_655
O1 C12 O2 Zn1 -1.4(12) . 3_455
C10 C12 O2 Zn1 178.3(5) . 3_455
O4 C1 O3 Zn1 -1.1(13) . 7_645
C2 C1 O3 Zn1 179.5(5) . 7_645
O3 C1 O4 Zn1 2.5(12) . .
C2 C1 O4 Zn1 -178.0(5) . .
O1 Zn1 O4 C1 -83.9(6) 5_655 .
O2 Zn1 O4 C1 74.0(6) 3_545 .
O3 Zn1 O4 C1 -4.5(11) 7_645 .
N1 Zn1 O4 C1 176.0(6) 4_645 .
Zn1 Zn1 O4 C1 -2.0(6) 7_645 .
N2 C7 S1 S2 -171.0(6) . .
C8 C7 S1 S2 7.2(9) . .
N1 C6 S2 S1 -175.5(5) . .
C5 C6 S2 S1 5.1(8) . .
C7 S1 S2 C6 80.9(4) . .
