#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210691.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_7210691
loop_
_publ_author_name
'Li, Zhao-Hao'
'Xue, Li-Ping'
'Li, Shi-Hui'
'Wang, Jian-Ge'
'Zhao, Bang-Tun'
'Kan, Jian'
'Su, Wei-Ping'
_publ_section_title
;
 Bis(pyridyl) ancillary ligands modulated uninodal 4-, 5- and 6-connected
 Cd(ii) coordination polymers based on 3,4-thiophenedicarboxylate linker
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2745
_journal_paper_doi               10.1039/c3ce26686a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C22 H14 Cd N2 O8 S2'
_chemical_formula_weight         610.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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            4
_cell_length_a                   8.2456(18)
_cell_length_b                   8.2456(18)
_cell_length_c                   33.852(11)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.41
_cell_volume                     2301.6(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17437
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0176
_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)+(0.0277P)²+1.0136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                2123
_reflns_number_total             2131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26686a.txt
_cod_data_source_block           cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7210691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
Cd1 Cd 0.277537(18) 0.277537(18) 0.0000 0.02378(8) Uani 1 2 d S
S1 S -0.32674(10) 0.52655(14) 0.11766(2) 0.0645(3) Uani 1 1 d .
O1 O 0.1025(2) 0.4164(2) 0.04245(5) 0.0373(4) Uani 1 1 d .
O2 O 0.2630(2) 0.4696(3) 0.09292(5) 0.0485(5) Uani 1 1 d .
H2 H 0.2541 0.5000 0.1159 0.073 Uiso 1 1 calc R
O3 O 0.2476(2) 0.5695(3) 0.16027(5) 0.0497(5) Uani 1 1 d .
O4 O 0.0614(2) 0.6435(2) 0.20367(5) 0.0411(5) Uani 1 1 d .
N1 N 0.47572(19) 0.47572(19) 0.0000 0.0292(6) Uani 1 2 d S
N2 N 1.0816(2) 1.0816(2) 0.0000 0.0268(5) Uani 1 2 d S
C1 C -0.1753(3) 0.4776(4) 0.08585(7) 0.0446(7) Uani 1 1 d .
H1 H -0.1935 0.4418 0.0602 0.054 Uiso 1 1 calc R
C2 C -0.0235(3) 0.4961(3) 0.10173(6) 0.0305(5) Uani 1 1 d .
C3 C -0.0332(3) 0.5542(3) 0.14204(6) 0.0302(5) Uani 1 1 d .
C4 C -0.1908(3) 0.5746(4) 0.15335(7) 0.0459(7) Uani 1 1 d .
H4 H -0.2207 0.6113 0.1783 0.055 Uiso 1 1 calc R
C5 C 0.1232(3) 0.4573(3) 0.07746(7) 0.0313(6) Uani 1 1 d .
C6 C 0.1008(3) 0.5927(3) 0.17049(7) 0.0333(6) Uani 1 1 d .
C7 C 0.4525(3) 0.6176(3) 0.01825(8) 0.0338(5) Uani 1 1 d .
H7 H 0.3548 0.6346 0.0313 0.041 Uiso 1 1 calc R
C8 C 0.5672(3) 0.7403(3) 0.01858(7) 0.0332(5) Uani 1 1 d .
H8 H 0.5454 0.8384 0.0311 0.040 Uiso 1 1 calc R
C9 C 0.7150(3) 0.7150(3) 0.0000 0.0283(6) Uani 1 2 d S
C10 C 0.8422(3) 0.8422(3) 0.0000 0.0251(6) Uani 1 2 d S
C11 C 1.0050(3) 0.8023(3) 0.00521(8) 0.0329(5) Uani 1 1 d .
H11 H 1.0363 0.6949 0.0087 0.039 Uiso 1 1 calc R
C12 C 1.1192(3) 0.9253(3) 0.00514(8) 0.0328(5) Uani 1 1 d .
H12 H 1.2275 0.8978 0.0089 0.039 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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
N2 Cd1 N1 180.00(6) 1_445 .
N2 Cd1 O4 93.87(5) 1_445 5_545
N1 Cd1 O4 86.13(5) . 5_545
N2 Cd1 O4 93.87(5) 1_445 4_454
N1 Cd1 O4 86.13(5) . 4_454
O4 Cd1 O4 172.25(11) 5_545 4_454
N2 Cd1 O1 84.83(5) 1_445 7
N1 Cd1 O1 95.17(5) . 7
O4 Cd1 O1 80.89(6) 5_545 7
O4 Cd1 O1 99.82(6) 4_454 7
N2 Cd1 O1 84.83(5) 1_445 .
N1 Cd1 O1 95.17(5) . .
O4 Cd1 O1 99.82(6) 5_545 .
O4 Cd1 O1 80.89(6) 4_454 .
O1 Cd1 O1 169.65(10) 7 .
C4 S1 C1 91.20(13) . .
C5 O1 Cd1 129.37(17) . .
C5 O2 H2 109.5 . .
C6 O4 Cd1 128.20(17) . 3
C7 N1 C7 117.7(3) 7 .
C7 N1 Cd1 121.16(13) 7 .
C7 N1 Cd1 121.16(13) . .
C12 N2 C12 117.6(3) . 7
C12 N2 Cd1 121.19(13) . 1_665
C12 N2 Cd1 121.19(13) 7 1_665
C2 C1 S1 113.36(18) . .
C2 C1 H1 123.3 . .
S1 C1 H1 123.3 . .
C1 C2 C3 110.8(2) . .
C1 C2 C5 119.9(2) . .
C3 C2 C5 129.2(2) . .
C4 C3 C2 110.9(2) . .
C4 C3 C6 119.7(2) . .
C2 C3 C6 129.4(2) . .
C3 C4 S1 113.64(19) . .
C3 C4 H4 123.2 . .
S1 C4 H4 123.2 . .
O1 C5 O2 122.6(2) . .
O1 C5 C2 118.1(2) . .
O2 C5 C2 119.3(2) . .
O4 C6 O3 123.0(2) . .
O4 C6 C3 117.4(2) . .
O3 C6 C3 119.6(2) . .
N1 C7 C8 123.0(2) . .
N1 C7 H7 118.5 . .
C8 C7 H7 118.5 . .
C7 C8 C9 119.1(2) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C8 C9 C8 118.0(3) 7 .
C8 C9 C10 121.00(15) 7 .
C8 C9 C10 121.00(15) . .
C11 C10 C11 118.1(3) . 7
C11 C10 C9 120.94(13) . .
C11 C10 C9 120.94(13) 7 .
C12 C11 C10 118.8(2) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N2 C12 C11 123.3(2) . .
N2 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.285(2) 1_445
Cd1 N1 2.311(2) .
Cd1 O4 2.3337(17) 5_545
Cd1 O4 2.3337(17) 4_454
Cd1 O1 2.3366(17) 7
Cd1 O1 2.3366(17) .
S1 C4 1.695(3) .
S1 C1 1.698(3) .
O1 C5 1.244(3) .
O2 C5 1.271(3) .
O2 H2 0.8200 .
O3 C6 1.274(3) .
O4 C6 1.242(3) .
O4 Cd1 2.3337(17) 3
N1 C7 1.336(3) 7
N1 C7 1.336(3) .
N2 C12 1.337(3) .
N2 C12 1.337(3) 7
N2 Cd1 2.285(2) 1_665
C1 C2 1.371(4) .
C1 H1 0.9300 .
C2 C3 1.448(3) .
C2 C5 1.496(3) .
C3 C4 1.365(4) .
C3 C6 1.499(3) .
C4 H4 0.9300 .
C7 C8 1.385(3) .
C7 H7 0.9300 .
C8 C9 1.388(3) .
C8 H8 0.9300 .
C9 C8 1.388(3) 7
C9 C10 1.483(4) .
C10 C11 1.393(3) .
C10 C11 1.393(3) 7
C11 C12 1.384(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O3 0.82 1.61 2.427(3) 175.6
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
N2 Cd1 O1 C5 116.7(2) 1_445 .
N1 Cd1 O1 C5 -63.3(2) . .
O4 Cd1 O1 C5 23.6(2) 5_545 .
O4 Cd1 O1 C5 -148.6(2) 4_454 .
O1 Cd1 O1 C5 116.7(2) 7 .
N2 Cd1 N1 C7 -147.31(13) 1_445 7
O4 Cd1 N1 C7 75.03(14) 5_545 7
O4 Cd1 N1 C7 -104.97(14) 4_454 7
O1 Cd1 N1 C7 -5.44(14) 7 7
O1 Cd1 N1 C7 174.56(14) . 7
N2 Cd1 N1 C7 32.69(13) 1_445 .
O4 Cd1 N1 C7 -104.97(14) 5_545 .
O4 Cd1 N1 C7 75.03(14) 4_454 .
O1 Cd1 N1 C7 174.56(14) 7 .
O1 Cd1 N1 C7 -5.44(14) . .
C4 S1 C1 C2 0.3(3) . .
S1 C1 C2 C3 -0.3(3) . .
S1 C1 C2 C5 179.8(2) . .
C1 C2 C3 C4 0.1(4) . .
C5 C2 C3 C4 -179.9(3) . .
C1 C2 C3 C6 -179.4(3) . .
C5 C2 C3 C6 0.5(5) . .
C2 C3 C4 S1 0.1(3) . .
C6 C3 C4 S1 179.70(19) . .
C1 S1 C4 C3 -0.2(3) . .
Cd1 O1 C5 O2 20.6(4) . .
Cd1 O1 C5 C2 -160.52(16) . .
C1 C2 C5 O1 3.5(4) . .
C3 C2 C5 O1 -176.4(3) . .
C1 C2 C5 O2 -177.6(3) . .
C3 C2 C5 O2 2.4(4) . .
Cd1 O4 C6 O3 18.6(4) 3 .
Cd1 O4 C6 C3 -162.88(17) 3 .
C4 C3 C6 O4 -0.5(4) . .
C2 C3 C6 O4 179.1(3) . .
C4 C3 C6 O3 178.1(3) . .
C2 C3 C6 O3 -2.4(4) . .
C7 N1 C7 C8 0.79(19) 7 .
Cd1 N1 C7 C8 -179.21(19) . .
N1 C7 C8 C9 -1.6(4) . .
C7 C8 C9 C8 0.73(17) . 7
C7 C8 C9 C10 -179.27(17) . .
C8 C9 C10 C11 -40.40(18) 7 .
C8 C9 C10 C11 139.60(18) . .
C8 C9 C10 C11 139.60(18) 7 7
C8 C9 C10 C11 -40.40(18) . 7
C11 C10 C11 C12 0.25(18) 7 .
C9 C10 C11 C12 -179.75(18) . .
C12 N2 C12 C11 0.3(2) 7 .
Cd1 N2 C12 C11 -179.7(2) 1_665 .
C10 C11 C12 N2 -0.5(4) . .
