#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:07:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029841.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_7029841
loop_
_publ_author_name
'Xue, Li-Ping'
'Chang, Xin-Hong'
'Li, Shi-Hui'
'Ma, Lu-Fang'
'Wang, Li-Ya'
_publ_section_title
;
 The structural diversity and photoluminescent properties of cadmium
 thiophenedicarboxylate coordination polymers.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7219
_journal_page_last               7226
_journal_paper_doi               10.1039/c4dt00211c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C17 H12 Cd N5 O5 S'
_chemical_formula_weight         510.78
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                   9.4643(12)
_cell_length_b                   9.4643(12)
_cell_length_c                   42.890(11)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.58
_cell_volume                     3841.8(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1795
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+26.1654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                1714
_reflns_number_total             1795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00211c2.cif
_cod_data_source_block           975443
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029841.cif.
;
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               7029841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.0000 0.679484(10) 0.02146(17) Uani 1 2 d S . 1
N1 N 0.0000 1.0000 0.73604(12) 0.0247(11) Uani 1 2 d S . 1
N2 N -0.1235(5) 0.7723(5) 0.79999(11) 0.0274(10) Uani 1 1 d . . 1
C8 C -0.1650(7) 0.6010(7) 0.83361(14) 0.0316(14) Uani 1 1 d . . 1
O1 O 0.1306(5) 1.0998(5) 0.63907(10) 0.0327(10) Uani 1 1 d . A 1
O2 O 0.2347(6) 1.1333(7) 0.68394(11) 0.0609(17) Uani 1 1 d . A 1
O3 O 0.5963(9) 0.8405(9) 0.73418(17) 0.0289(18) Uani 0.50 1 d P B 1
H1W H 0.6150 0.9165 0.7439 0.043 Uiso 0.50 1 d PR B 1
H2W H 0.5770 0.8434 0.7148 0.043 Uiso 0.50 1 d PR B 1
S1 S 0.5232(4) 1.1815(8) 0.65061(13) 0.0395(7) Uani 0.50 1 d PU . 1
C1 C 0.5917(11) 1.2500 0.6250 0.0442(10) Uani 1 2 d SDU . .
H1 H 0.6900 1.2500 0.6250 0.066 Uiso 2.00 2 calc SPR . 1
C2 C 0.3586(7) 1.2094(7) 0.63853(14) 0.0328(9) Uani 1 1 d DU . .
C3 C 0.2318(6) 1.1453(6) 0.65505(14) 0.0297(13) Uani 1 1 d . A .
C4 C -0.0559(6) 0.8920(6) 0.75203(15) 0.0263(11) Uani 1 1 d . . .
H4 H -0.0939 0.8162 0.7411 0.032 Uiso 1 1 calc R . 1
C5 C -0.0590(6) 0.8898(6) 0.78416(13) 0.0234(11) Uani 1 1 d . . .
C6 C 0.0000 1.0000 0.80114(15) 0.0287(14) Uani 1 2 d S . .
H6 H 0.0000 1.0000 0.8228 0.034 Uiso 1 2 calc SR . .
C7 C -0.0656(7) 0.6977(7) 0.82466(15) 0.0321(13) Uani 1 1 d . . .
H7 H 0.0234 0.7107 0.8334 0.038 Uiso 1 1 calc R . 1
N3 N -0.2844(5) 0.6178(5) 0.81481(11) 0.0287(11) Uani 1 1 d . . .
C9 C -0.2550(7) 0.7203(7) 0.79543(15) 0.0300(13) Uani 1 1 d . . .
H9 H -0.3171 0.7535 0.7803 0.036 Uiso 1 1 calc R C 1
C10 C 0.5066(11) 1.186(3) 0.6476(4) 0.0395(7) Uani 0.50 1 d PDU . 2
H10 H 0.5379 1.1367 0.6651 0.047 Uiso 0.50 1 calc PR . 2
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'
Cd Cd -0.8075 1.2024 '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 Cd1 O1 83.8(2) 2_575 .
O1 Cd1 N3 88.68(17) 2_575 11_456
O1 Cd1 N3 100.31(17) . 11_456
O1 Cd1 N3 100.31(17) 2_575 12_566
O1 Cd1 N3 88.68(17) . 12_566
N3 Cd1 N3 168.0(2) 11_456 12_566
O1 Cd1 N1 138.09(11) 2_575 .
O1 Cd1 N1 138.09(11) . .
N3 Cd1 N1 83.99(12) 11_456 .
N3 Cd1 N1 83.99(12) 12_566 .
O1 Cd1 O2 52.81(15) 2_575 2_575
O1 Cd1 O2 135.68(15) . 2_575
N3 Cd1 O2 88.6(2) 11_456 2_575
N3 Cd1 O2 90.5(2) 12_566 2_575
N1 Cd1 O2 85.72(11) . 2_575
O1 Cd1 O2 135.68(15) 2_575 .
O1 Cd1 O2 52.81(15) . .
N3 Cd1 O2 90.5(2) 11_456 .
N3 Cd1 O2 88.6(2) 12_566 .
N1 Cd1 O2 85.72(11) . .
O2 Cd1 O2 171.4(2) 2_575 .
C4 N1 C4 118.4(7) 2_575 .
C4 N1 Cd1 120.8(3) 2_575 .
C4 N1 Cd1 120.8(3) . .
C9 N2 C7 106.8(5) . .
C9 N2 C5 127.1(5) . .
C7 N2 C5 125.9(5) . .
C7 C8 N3 108.6(5) . .
C3 O1 Cd1 97.9(4) . .
C3 O2 Cd1 87.2(4) . .
H1W O3 H2W 119.7 . .
C1 S1 C2 96.5(5) . .
C1 S1 S1 26.9(4) . 14_475
C2 S1 S1 69.6(3) . 14_475
C10 C1 C10 109.8(13) . 14_475
C10 C1 S1 8.3(6) . .
C10 C1 S1 117.9(9) 14_475 .
C10 C1 S1 117.9(9) . 14_475
C10 C1 S1 8.3(6) 14_475 14_475
S1 C1 S1 126.1(8) . 14_475
C10 C1 H1 125.1 . .
C10 C1 H1 125.1 14_475 .
S1 C1 H1 116.9 . .
S1 C1 H1 116.9 14_475 .
C2 C2 C10 107.8(6) 14_475 .
C2 C2 C3 127.5(3) 14_475 .
C10 C2 C3 124.5(7) . .
C2 C2 S1 110.3(3) 14_475 .
C10 C2 S1 2.9(8) . .
C3 C2 S1 122.0(5) . .
O2 C3 O1 122.0(6) . .
O2 C3 C2 118.9(6) . .
O1 C3 C2 119.0(5) . .
N1 C4 C5 122.1(5) . .
N1 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C4 C5 C6 120.2(5) . .
C4 C5 N2 119.5(5) . .
C6 C5 N2 120.2(5) . .
C5 C6 C5 116.8(6) . 2_575
C5 C6 H6 121.6 . .
C5 C6 H6 121.6 2_575 .
C8 C7 N2 106.4(5) . .
C8 C7 H7 126.8 . .
N2 C7 H7 126.8 . .
C9 N3 C8 106.2(5) . .
C9 N3 Cd1 127.3(4) . 11_356
C8 N3 Cd1 126.2(4) . 11_356
N3 C9 N2 111.9(5) . .
N3 C9 H9 124.0 . .
N2 C9 H9 124.0 . .
C1 C10 C2 107.3(11) . .
C1 C10 H10 126.3 . .
C2 C10 H10 126.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.329(4) 2_575
Cd1 O1 2.329(4) .
Cd1 N3 2.338(5) 11_456
Cd1 N3 2.338(5) 12_566
Cd1 N1 2.426(5) .
Cd1 O2 2.562(6) 2_575
Cd1 O2 2.562(6) .
N1 C4 1.340(6) 2_575
N1 C4 1.340(6) .
N2 C9 1.352(8) .
N2 C7 1.385(8) .
N2 C5 1.439(7) .
C8 C7 1.368(9) .
C8 N3 1.397(8) .
O1 C3 1.254(8) .
O2 C3 1.244(8) .
O3 H1W 0.8500 .
O3 H2W 0.8499 .
S1 C1 1.431(7) .
S1 C2 1.663(8) .
S1 S1 2.551(8) 14_475
C1 C10 1.400(10) .
C1 C10 1.400(10) 14_475
C1 S1 1.431(7) 14_475
C1 H1 0.9300 .
C2 C2 1.391(12) 14_475
C2 C10 1.471(10) .
C2 C3 1.520(9) .
C4 C5 1.379(8) .
C4 H4 0.9300 .
C5 C6 1.390(7) .
C6 C5 1.390(7) 2_575
C6 H6 0.9300 .
C7 H7 0.9300 .
N3 C9 1.308(8) .
N3 Cd1 2.338(5) 11_356
C9 H9 0.9300 .
C10 H10 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
_geom_hbond_site_symmetry_A
O3 H2W S1 0.85 2.92 3.764(9) 170.8 2_675
O3 H2W O2 0.85 2.23 2.695(9) 114.3 2_675
O3 H1W O3 0.85 1.99 2.840(12) 178.9 12_656
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
O1 Cd1 N1 C4 -154.8(3) 2_575 2_575
O1 Cd1 N1 C4 25.2(3) . 2_575
N3 Cd1 N1 C4 124.0(3) 11_456 2_575
N3 Cd1 N1 C4 -56.0(3) 12_566 2_575
O2 Cd1 N1 C4 -147.0(3) 2_575 2_575
O2 Cd1 N1 C4 33.0(3) . 2_575
O1 Cd1 N1 C4 25.2(3) 2_575 .
O1 Cd1 N1 C4 -154.8(3) . .
N3 Cd1 N1 C4 -56.0(3) 11_456 .
N3 Cd1 N1 C4 124.0(3) 12_566 .
O2 Cd1 N1 C4 33.0(3) 2_575 .
O2 Cd1 N1 C4 -147.0(3) . .
O1 Cd1 O1 C3 -168.9(4) 2_575 .
N3 Cd1 O1 C3 -81.3(4) 11_456 .
N3 Cd1 O1 C3 90.6(4) 12_566 .
N1 Cd1 O1 C3 11.1(4) . .
O2 Cd1 O1 C3 180.0(4) 2_575 .
O2 Cd1 O1 C3 1.4(4) . .
O1 Cd1 O2 C3 12.6(6) 2_575 .
O1 Cd1 O2 C3 -1.4(4) . .
N3 Cd1 O2 C3 101.2(5) 11_456 .
N3 Cd1 O2 C3 -90.8(5) 12_566 .
N1 Cd1 O2 C3 -174.8(4) . .
O2 Cd1 O2 C3 -174.8(4) 2_575 .
C2 S1 C1 C10 -8(11) . .
S1 S1 C1 C10 -9(11) 14_475 .
C2 S1 C1 C10 2.7(19) . 14_475
S1 S1 C1 C10 1.5(17) 14_475 14_475
C2 S1 C1 S1 1.2(3) . 14_475
C1 S1 C2 C2 -3.7(8) . 14_475
S1 S1 C2 C2 -3.1(7) 14_475 14_475
C1 S1 C2 C10 22(28) . .
S1 S1 C2 C10 23(28) 14_475 .
C1 S1 C2 C3 173.4(5) . .
S1 S1 C2 C3 174.0(6) 14_475 .
Cd1 O2 C3 O1 2.4(7) . .
Cd1 O2 C3 C2 -174.1(5) . .
Cd1 O1 C3 O2 -2.7(7) . .
Cd1 O1 C3 C2 173.8(5) . .
C2 C2 C3 O2 -147.6(9) 14_475 .
C10 C2 C3 O2 37.5(17) . .
S1 C2 C3 O2 35.9(9) . .
C2 C2 C3 O1 35.8(12) 14_475 .
C10 C2 C3 O1 -139.1(16) . .
S1 C2 C3 O1 -140.8(6) . .
C4 N1 C4 C5 0.8(4) 2_575 .
Cd1 N1 C4 C5 -179.2(4) . .
N1 C4 C5 C6 -1.6(8) . .
N1 C4 C5 N2 178.6(5) . .
C9 N2 C5 C4 -53.1(9) . .
C7 N2 C5 C4 132.3(6) . .
C9 N2 C5 C6 127.0(6) . .
C7 N2 C5 C6 -47.6(8) . .
C4 C5 C6 C5 0.8(4) . 2_575
N2 C5 C6 C5 -179.4(6) . 2_575
N3 C8 C7 N2 -0.9(7) . .
C9 N2 C7 C8 1.1(7) . .
C5 N2 C7 C8 176.7(5) . .
C7 C8 N3 C9 0.4(7) . .
C7 C8 N3 Cd1 -174.3(4) . 11_356
C8 N3 C9 N2 0.4(8) . .
Cd1 N3 C9 N2 174.9(4) 11_356 .
C7 N2 C9 N3 -0.9(8) . .
C5 N2 C9 N3 -176.4(5) . .
C10 C1 C10 C2 0.7(8) 14_475 .
S1 C1 C10 C2 171(12) . .
S1 C1 C10 C2 -1(3) 14_475 .
C2 C2 C10 C1 -2(2) 14_475 .
C3 C2 C10 C1 174.0(10) . .
S1 C2 C10 C1 -156(30) . .
