#------------------------------------------------------------------------------
#$Date: 2017-02-03 11:14:05 +0200 (Fri, 03 Feb 2017) $
#$Revision: 191222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227617.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_7227617
loop_
_publ_author_name
'Ding, Bin'
'Wu, Jie'
'Wu, Xiang Xia'
'Huo, Jian Zhong'
'Zhu, Zhao Zhou'
'Liu, Yuan Yuan'
'Shi, Fang Xue'
_publ_section_title
;
 Syntheses, structural diversities and characterization of a series of
 coordination polymers with two isomeric oxadiazol-pyridine ligands
;
_journal_issue                   16
_journal_name_full               'RSC Adv.'
_journal_page_first              9704
_journal_paper_doi               10.1039/C6RA28153B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C20 H14 Cd2 N10 O2 S4'
_chemical_formula_weight         779.45
_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
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.998(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.402(4)
_cell_length_b                   15.825(5)
_cell_length_c                   14.732(5)
_cell_measurement_reflns_used    8295
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.425
_cell_measurement_theta_min      2.980
_cell_volume                     2661.5(15)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20127
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0080(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   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0292
_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)+(0.0440P)²+12.2420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2328
_reflns_number_total             2596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra28153b2.cif
_cod_data_source_block           2
_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.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2661.6(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227617
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
Cd1 Cd 0.0000 0.70321(3) 0.2500 0.02757(17) Uani 1 2 d S
Cd2 Cd 0.7500 0.7500 0.5000 0.02800(17) Uani 1 2 d S
S1 S -0.33984(10) 0.79819(9) 0.30614(9) 0.0432(3) Uani 1 1 d .
S2 S 0.11005(9) 0.69402(9) 0.44919(9) 0.0430(3) Uani 1 1 d .
O1 O 0.2659(2) 0.49996(17) 0.2462(2) 0.0324(6) Uani 1 1 d .
N1 N 0.6366(3) 0.6225(2) 0.4522(3) 0.0331(8) Uani 1 1 d .
N2 N 0.2601(3) 0.6177(2) 0.3252(3) 0.0327(8) Uani 1 1 d .
N3 N 0.1453(3) 0.5966(2) 0.2597(3) 0.0296(7) Uani 1 1 d .
N4 N -0.1365(3) 0.7941(2) 0.2659(3) 0.0368(8) Uani 1 1 d .
N5 N -0.0942(3) 0.6817(3) 0.4864(3) 0.0375(8) Uani 1 1 d .
C1 C 0.5194(3) 0.6248(3) 0.4019(3) 0.0304(8) Uani 1 1 d .
H1 H 0.4810 0.6765 0.3922 0.037 Uiso 1 1 calc R
C2 C 0.6902(4) 0.5465(3) 0.4660(3) 0.0378(10) Uani 1 1 d .
H2 H 0.7707 0.5443 0.5018 0.045 Uiso 1 1 calc R
C3 C 0.6315(4) 0.4722(3) 0.4297(4) 0.0420(11) Uani 1 1 d .
H3 H 0.6718 0.4212 0.4402 0.050 Uiso 1 1 calc R
C4 C 0.5117(4) 0.4747(3) 0.3774(3) 0.0365(9) Uani 1 1 d .
H4 H 0.4702 0.4254 0.3514 0.044 Uiso 1 1 calc R
C5 C 0.4544(3) 0.5520(2) 0.3643(3) 0.0276(8) Uani 1 1 d .
C6 C 0.3265(3) 0.5596(2) 0.3136(3) 0.0256(8) Uani 1 1 d .
C7 C 0.1523(3) 0.5275(2) 0.2150(3) 0.0282(8) Uani 1 1 d .
C8 C 0.0593(4) 0.4787(3) 0.1397(4) 0.0444(11) Uani 1 1 d .
H8A H -0.0109 0.5120 0.1140 0.067 Uiso 1 1 calc R
H8B H 0.0447 0.4280 0.1686 0.067 Uiso 1 1 calc R
H8C H 0.0835 0.4644 0.0871 0.067 Uiso 1 1 calc R
C9 C -0.2203(3) 0.7952(2) 0.2829(3) 0.0299(9) Uani 1 1 d .
C10 C -0.0107(3) 0.6878(3) 0.4703(3) 0.0287(8) Uani 1 1 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'
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
N4 Cd1 N4 102.64(18) 2 .
N4 Cd1 N3 170.09(13) 2 2
N4 Cd1 N3 83.24(12) . 2
N4 Cd1 N3 83.24(12) 2 .
N4 Cd1 N3 170.09(13) . .
N3 Cd1 N3 92.13(16) 2 .
N4 Cd1 S2 90.15(10) 2 2
N4 Cd1 S2 93.70(10) . 2
N3 Cd1 S2 81.44(9) 2 2
N3 Cd1 S2 94.27(9) . 2
N4 Cd1 S2 93.69(10) 2 .
N4 Cd1 S2 90.15(10) . .
N3 Cd1 S2 94.27(9) 2 .
N3 Cd1 S2 81.44(9) . .
S2 Cd1 S2 173.86(6) 2 .
N5 Cd2 N5 180.000(1) 1_655 7_566
N5 Cd2 N1 90.27(13) 1_655 7_666
N5 Cd2 N1 89.73(13) 7_566 7_666
N5 Cd2 N1 89.73(13) 1_655 .
N5 Cd2 N1 90.27(13) 7_566 .
N1 Cd2 N1 180.000(1) 7_666 .
N5 Cd2 S1 93.09(10) 1_655 1_655
N5 Cd2 S1 86.91(10) 7_566 1_655
N1 Cd2 S1 91.42(9) 7_666 1_655
N1 Cd2 S1 88.58(9) . 1_655
N5 Cd2 S1 86.91(10) 1_655 7_566
N5 Cd2 S1 93.09(10) 7_566 7_566
N1 Cd2 S1 88.58(9) 7_666 7_566
N1 Cd2 S1 91.42(9) . 7_566
S1 Cd2 S1 180.0 1_655 7_566
C9 S1 Cd2 100.17(15) . 1_455
C10 S2 Cd1 95.59(14) . .
C6 O1 C7 103.1(3) . .
C1 N1 C2 117.9(4) . .
C1 N1 Cd2 121.3(3) . .
C2 N1 Cd2 120.4(3) . .
C6 N2 N3 105.4(3) . .
C7 N3 N2 107.3(3) . .
C7 N3 Cd1 138.6(3) . .
N2 N3 Cd1 113.7(2) . .
C9 N4 Cd1 142.0(3) . .
C10 N5 Cd2 146.5(4) . 1_455
N1 C1 C5 121.9(4) . .
N1 C1 H1 119.0 . .
C5 C1 H1 119.0 . .
N1 C2 C3 123.2(4) . .
N1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C2 C3 C4 118.9(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C4 C5 C1 119.2(4) . .
C4 C5 C6 122.3(4) . .
C1 C5 C6 118.5(3) . .
N2 C6 O1 113.0(3) . .
N2 C6 C5 127.5(4) . .
O1 C6 C5 119.4(3) . .
N3 C7 O1 111.2(3) . .
N3 C7 C8 129.7(4) . .
O1 C7 C8 119.1(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 S1 179.2(4) . .
N5 C10 S2 178.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.302(4) 2
Cd1 N4 2.302(4) .
Cd1 N3 2.431(3) 2
Cd1 N3 2.431(3) .
Cd1 S2 2.7140(15) 2
Cd1 S2 2.7140(15) .
Cd2 N5 2.291(4) 1_655
Cd2 N5 2.291(4) 7_566
Cd2 N1 2.402(3) 7_666
Cd2 N1 2.402(3) .
Cd2 S1 2.7374(14) 1_655
Cd2 S1 2.7374(15) 7_566
S1 C9 1.647(4) .
S1 Cd2 2.7374(14) 1_455
S2 C10 1.647(4) .
O1 C6 1.363(5) .
O1 C7 1.372(5) .
N1 C1 1.349(5) .
N1 C2 1.350(6) .
N2 C6 1.290(5) .
N2 N3 1.413(4) .
N3 C7 1.296(5) .
N4 C9 1.161(5) .
N5 C10 1.153(5) .
N5 Cd2 2.291(4) 1_455
C1 C5 1.392(6) .
C1 H1 0.9300 .
C2 C3 1.376(7) .
C2 H2 0.9300 .
C3 C4 1.381(6) .
C3 H3 0.9300 .
C4 C5 1.390(6) .
C4 H4 0.9300 .
C5 C6 1.470(5) .
C7 C8 1.468(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
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
N4 Cd1 S2 C10 144.55(18) 2
N4 Cd1 S2 C10 41.88(18) .
N3 Cd1 S2 C10 -41.35(17) 2
N3 Cd1 S2 C10 -132.87(17) .
S2 Cd1 S2 C10 -86.86(15) 2
N5 Cd2 N1 C1 -148.9(3) 1_655
N5 Cd2 N1 C1 31.1(3) 7_566
N1 Cd2 N1 C1 93(100) 7_666
S1 Cd2 N1 C1 -55.8(3) 1_655
S1 Cd2 N1 C1 124.2(3) 7_566
N5 Cd2 N1 C2 24.1(4) 1_655
N5 Cd2 N1 C2 -155.9(4) 7_566
N1 Cd2 N1 C2 -94(100) 7_666
S1 Cd2 N1 C2 117.2(3) 1_655
S1 Cd2 N1 C2 -62.8(3) 7_566
C6 N2 N3 C7 0.5(5) .
C6 N2 N3 Cd1 -173.5(3) .
N4 Cd1 N3 C7 -123.8(4) 2
N4 Cd1 N3 C7 109.2(8) .
N3 Cd1 N3 C7 47.4(4) 2
S2 Cd1 N3 C7 -34.2(4) 2
S2 Cd1 N3 C7 141.4(4) .
N4 Cd1 N3 N2 47.4(3) 2
N4 Cd1 N3 N2 -79.6(8) .
N3 Cd1 N3 N2 -141.4(3) 2
S2 Cd1 N3 N2 137.0(3) 2
S2 Cd1 N3 N2 -47.4(3) .
N4 Cd1 N4 C9 -172.6(6) 2
N3 Cd1 N4 C9 15.5(6) 2
N3 Cd1 N4 C9 -47.0(11) .
S2 Cd1 N4 C9 96.4(6) 2
S2 Cd1 N4 C9 -78.8(6) .
C2 N1 C1 C5 -0.5(6) .
Cd2 N1 C1 C5 172.7(3) .
C1 N1 C2 C3 1.4(7) .
Cd2 N1 C2 C3 -171.9(4) .
N1 C2 C3 C4 -0.8(8) .
C2 C3 C4 C5 -0.8(7) .
C3 C4 C5 C1 1.6(7) .
C3 C4 C5 C6 -177.1(4) .
N1 C1 C5 C4 -1.0(6) .
N1 C1 C5 C6 177.8(4) .
N3 N2 C6 O1 -0.7(5) .
N3 N2 C6 C5 179.8(4) .
C7 O1 C6 N2 0.7(4) .
C7 O1 C6 C5 -179.8(3) .
C4 C5 C6 N2 153.9(4) .
C1 C5 C6 N2 -24.8(6) .
C4 C5 C6 O1 -25.5(6) .
C1 C5 C6 O1 155.8(4) .
N2 N3 C7 O1 0.0(5) .
Cd1 N3 C7 O1 171.6(3) .
N2 N3 C7 C8 -179.8(4) .
Cd1 N3 C7 C8 -8.2(8) .
C6 O1 C7 N3 -0.4(4) .
C6 O1 C7 C8 179.4(4) .
Cd1 N4 C9 S1 -157(31) .
Cd2 S1 C9 N4 -135(32) 1_455
Cd2 N5 C10 S2 156(14) 1_455
Cd1 S2 C10 N5 126(15) .
