#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220256.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_7220256
loop_
_publ_author_name
'Zhao, Zhen-Xin'
'Li, Yun-Wu'
'Liu, Sui-Jun'
'Wang, Li-Fu'
'Chang, Ze'
'Xu, Jian'
'Zhang, Ying-Hui'
_publ_section_title
;
 Topological modulation of metal--thiadiazole dicarboxylate coordination
 polymers through auxiliary ligand alteration
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4301
_journal_paper_doi               10.1039/C5CE00649J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C9 H6 N3 O6 S Zn'
_chemical_formula_weight         349.63
_chemical_name_systematic        '[Zn2(tdzdc)2(obpy)(H2O)2]n'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.550(3)
_cell_length_b                   10.115(2)
_cell_length_c                   7.4802(15)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.2
_cell_volume                     1095.3(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        CrystalClear
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  scx-mini
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9108
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+10.7533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                1668
_reflns_number_total             1928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00649j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220253--7220257.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7220256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.24963(6) 0.48273(8) 0.10960(12) 0.0178(3) Uani 1 1 d .
S1 S 0.46983(16) 0.2455(2) 0.6817(3) 0.0291(6) Uani 1 1 d .
O2 O 0.3143(4) 0.5752(6) 0.3234(7) 0.0258(14) Uani 1 1 d .
C1 C 0.3406(5) 0.5502(8) 0.4847(11) 0.0176(17) Uani 1 1 d .
C2 C 0.3721(5) 0.4124(8) 0.5367(10) 0.0169(17) Uani 1 1 d .
C3 C 0.3279(5) 0.2894(8) 0.5010(10) 0.0164(17) Uani 1 1 d .
O3 O 0.2024(4) 0.3405(5) 0.2818(8) 0.0242(13) Uani 1 1 d .
O4 O 0.2096(4) 0.1381(6) 0.3979(8) 0.0262(14) Uani 1 1 d .
C4 C 0.2393(5) 0.2530(8) 0.3847(10) 0.0182(17) Uani 1 1 d .
N2 N 0.3752(5) 0.1869(7) 0.5784(10) 0.0241(16) Uani 1 1 d .
O1 O 0.3465(4) 0.6347(6) 0.6058(7) 0.0252(14) Uani 1 1 d .
O6 O 0.1188(4) 0.5573(6) 0.1055(9) 0.0293(15) Uani 1 1 d .
O1W O 0.3084(5) 0.6200(6) -0.0415(8) 0.0333(16) Uani 1 1 d D
N3 N 0.0885(5) 0.6802(6) 0.0733(9) 0.0198(15) Uani 1 1 d .
C5 C 0.1375(6) 0.7850(8) 0.1412(11) 0.0212(18) Uani 1 1 d .
H5 H 0.1944 0.7723 0.2073 0.025 Uiso 1 1 calc R
C7 C 0.0186(5) 0.9330(8) 0.0153(10) 0.0176(17) Uani 1 1 d .
C9 C 0.0059(5) 0.6974(8) -0.0224(11) 0.0184(17) Uani 1 1 d .
H9 H -0.0275 0.6244 -0.0681 0.022 Uiso 1 1 calc R
N1 N 0.4517(5) 0.4013(7) 0.6391(9) 0.0249(16) Uani 1 1 d .
C6 C 0.1035(6) 0.9095(8) 0.1127(12) 0.026(2) Uani 1 1 d .
H6 H 0.1382 0.9810 0.1598 0.031 Uiso 1 1 calc R
C8 C -0.0284(6) 0.8201(8) -0.0522(11) 0.0207(18) Uani 1 1 d .
H8 H -0.0852 0.8300 -0.1199 0.025 Uiso 1 1 calc R
H1WA H 0.322(6) 0.609(9) -0.149(5) 0.025 Uiso 1 1 d D
H1WB H 0.341(5) 0.682(6) 0.009(11) 0.025 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'
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'
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 Zn1 O1W 86.2(2) . .
O2 Zn1 O4 167.0(2) . 4_565
O1W Zn1 O4 94.6(2) . 4_565
O2 Zn1 O6 101.6(3) . .
O1W Zn1 O6 100.5(3) . .
O4 Zn1 O6 90.9(3) 4_565 .
O2 Zn1 O3 89.2(2) . .
O1W Zn1 O3 174.0(3) . .
O4 Zn1 O3 88.9(2) 4_565 .
O6 Zn1 O3 84.3(2) . .
O2 Zn1 N2 96.0(2) . 4_565
O1W Zn1 N2 93.6(3) . 4_565
O4 Zn1 N2 71.0(2) 4_565 4_565
O6 Zn1 N2 158.0(2) . 4_565
O3 Zn1 N2 82.8(2) . 4_565
N2 S1 N1 98.5(4) . .
C1 O2 Zn1 138.3(5) . .
O1 C1 O2 123.7(7) . .
O1 C1 C2 116.8(7) . .
O2 C1 C2 119.4(7) . .
N1 C2 C3 112.8(7) . .
N1 C2 C1 116.9(7) . .
C3 C2 C1 130.1(7) . .
N2 C3 C2 113.2(7) . .
N2 C3 C4 115.3(7) . .
C2 C3 C4 131.4(7) . .
C4 O3 Zn1 135.6(5) . .
C4 O4 Zn1 123.1(5) . 4_566
O4 C4 O3 125.0(7) . .
O4 C4 C3 117.3(7) . .
O3 C4 C3 117.7(7) . .
C3 N2 S1 107.3(6) . .
C3 N2 Zn1 102.7(5) . 4_566
S1 N2 Zn1 142.1(4) . 4_566
N3 O6 Zn1 129.6(5) . .
Zn1 O1W H1WA 126(6) . .
Zn1 O1W H1WB 120(6) . .
H1WA O1W H1WB 110(9) . .
O6 N3 C9 118.5(7) . .
O6 N3 C5 120.9(7) . .
C9 N3 C5 120.6(7) . .
N3 C5 C6 119.9(8) . .
N3 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C6 C7 C8 115.2(7) . .
C6 C7 C7 122.2(9) . 3_575
C8 C7 C7 122.6(9) . 3_575
N3 C9 C8 120.2(7) . .
N3 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C2 N1 S1 108.1(6) . .
C5 C6 C7 121.9(8) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C9 C8 C7 122.2(8) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.004(6) .
Zn1 O1W 2.032(6) .
Zn1 O4 2.038(5) 4_565
Zn1 O6 2.045(6) .
Zn1 O3 2.093(6) .
Zn1 N2 2.534(7) 4_565
S1 N2 1.622(8) .
S1 N1 1.624(8) .
O2 C1 1.255(10) .
C1 O1 1.242(10) .
C1 C2 1.506(11) .
C2 N1 1.328(10) .
C2 C3 1.414(11) .
C3 N2 1.343(10) .
C3 C4 1.526(11) .
O3 C4 1.257(9) .
O4 C4 1.248(9) .
O4 Zn1 2.038(5) 4_566
N2 Zn1 2.534(7) 4_566
O6 N3 1.333(8) .
O1W H1WA 0.850(10) .
O1W H1WB 0.849(10) .
N3 C9 1.347(11) .
N3 C5 1.347(10) .
C5 C6 1.363(12) .
C5 H5 0.9300 .
C7 C6 1.391(12) .
C7 C8 1.399(11) .
C7 C7 1.469(16) 3_575
C9 C8 1.347(11) .
C9 H9 0.9300 .
C6 H6 0.9300 .
C8 H8 0.9300 .
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
O1W Zn1 O2 C1 -158.4(9) . .
O4 Zn1 O2 C1 -64.0(15) 4_565 .
O6 Zn1 O2 C1 101.6(9) . .
O3 Zn1 O2 C1 17.6(9) . .
N2 Zn1 O2 C1 -65.1(9) 4_565 .
Zn1 O2 C1 O1 -150.5(7) . .
Zn1 O2 C1 C2 33.1(12) . .
O1 C1 C2 N1 -45.3(10) . .
O2 C1 C2 N1 131.3(8) . .
O1 C1 C2 C3 131.3(9) . .
O2 C1 C2 C3 -52.1(12) . .
N1 C2 C3 N2 0.3(10) . .
C1 C2 C3 N2 -176.3(7) . .
N1 C2 C3 C4 -176.6(7) . .
C1 C2 C3 C4 6.7(14) . .
O2 Zn1 O3 C4 -65.7(8) . .
O1W Zn1 O3 C4 -24(3) . .
O4 Zn1 O3 C4 101.5(8) 4_565 .
O6 Zn1 O3 C4 -167.5(8) . .
N2 Zn1 O3 C4 30.5(7) 4_565 .
Zn1 O4 C4 O3 -162.8(6) 4_566 .
Zn1 O4 C4 C3 17.9(9) 4_566 .
Zn1 O3 C4 O4 -136.8(7) . .
Zn1 O3 C4 C3 42.5(11) . .
N2 C3 C4 O4 13.1(10) . .
C2 C3 C4 O4 -170.0(8) . .
N2 C3 C4 O3 -166.3(7) . .
C2 C3 C4 O3 10.6(12) . .
C2 C3 N2 S1 -1.8(8) . .
C4 C3 N2 S1 175.7(5) . .
C2 C3 N2 Zn1 154.7(5) . 4_566
C4 C3 N2 Zn1 -27.9(7) . 4_566
N1 S1 N2 C3 2.3(6) . .
N1 S1 N2 Zn1 -138.4(6) . 4_566
O2 Zn1 O6 N3 66.6(7) . .
O1W Zn1 O6 N3 -21.7(7) . .
O4 Zn1 O6 N3 -116.6(7) 4_565 .
O3 Zn1 O6 N3 154.6(7) . .
N2 Zn1 O6 N3 -150.9(6) 4_565 .
Zn1 O6 N3 C9 141.6(6) . .
Zn1 O6 N3 C5 -41.1(10) . .
O6 N3 C5 C6 -177.4(8) . .
C9 N3 C5 C6 -0.1(12) . .
O6 N3 C9 C8 177.7(7) . .
C5 N3 C9 C8 0.3(12) . .
C3 C2 N1 S1 1.3(8) . .
C1 C2 N1 S1 178.5(5) . .
N2 S1 N1 C2 -2.1(6) . .
N3 C5 C6 C7 0.3(13) . .
C8 C7 C6 C5 -0.7(12) . .
C7 C7 C6 C5 179.8(9) 3_575 .
N3 C9 C8 C7 -0.8(13) . .
C6 C7 C8 C9 0.9(12) . .
C7 C7 C8 C9 -179.5(9) 3_575 .
