#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:07:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029840.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_7029840
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 H13 Cd N5 O5 S'
_chemical_formula_weight         511.78
_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                   9.4730(11)
_cell_length_b                   9.4730(11)
_cell_length_c                   42.894(10)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.58
_cell_volume                     3849.2(11)
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6879
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_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    1.284
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.663
_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   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0330
_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)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                1626
_reflns_number_total             1798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00211c2.cif
_cod_data_source_block           975442
_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.

'_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/7029840.cif.
;
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               7029840
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
Cd1 Cd 0.0000 1.0000 0.678791(8) 0.02309(16) Uani 1 2 d S
S1 S 0.6134(2) 1.2500 0.6250 0.0602(7) Uani 1 2 d S
O1 O 0.1320(4) 1.0991(4) 0.63813(9) 0.0420(6) Uani 1 1 d .
O2 O 0.2266(4) 1.1366(4) 0.68420(9) 0.0420(6) Uani 1 1 d .
O3 O 0.4087(8) 0.1530(8) 0.73157(16) 0.0420(6) Uani 0.50 1 d P
H2W H 0.4818 0.1357 0.7424 0.063 Uiso 0.50 1 d PR
H1W H 0.3523 0.1463 0.7162 0.063 Uiso 0.50 1 d PR
N1 N 0.0000 1.0000 0.73565(11) 0.0263(10) Uani 1 2 d S
N2 N -0.1253(4) 0.7741(4) 0.79995(9) 0.0261(9) Uani 1 1 d .
N3 N -0.2857(4) 0.6205(4) 0.81497(10) 0.0298(10) Uani 1 1 d .
C1 C 0.4899(8) 1.1853(6) 0.64938(12) 0.0447(13) Uani 1 1 d .
H1 H 0.5102 1.1368 0.6677 0.054 Uiso 1 1 calc R
C2 C 0.3550(5) 1.2130(5) 0.63894(12) 0.0281(11) Uani 1 1 d .
C3 C 0.2294(5) 1.1473(5) 0.65488(12) 0.0291(11) Uani 1 1 d .
C4 C -0.0578(5) 0.8937(5) 0.75139(13) 0.0288(10) Uani 1 1 d .
H4 H -0.0976 0.8190 0.7404 0.035 Uiso 1 1 calc R
C5 C -0.0605(5) 0.8911(5) 0.78370(11) 0.0253(10) Uani 1 1 d .
C6 C 0.0000 1.0000 0.80080(13) 0.0290(13) Uani 1 2 d S
H6 H 0.0000 1.0000 0.8225 0.035 Uiso 1 2 calc SR
C7 C -0.0654(6) 0.6924(6) 0.82281(12) 0.0346(12) Uani 1 1 d .
H7 H 0.0263 0.6992 0.8304 0.042 Uiso 1 1 calc R
C8 C -0.1647(5) 0.6012(6) 0.83202(13) 0.0330(12) Uani 1 1 d .
H8 H -0.1533 0.5343 0.8477 0.040 Uiso 1 1 calc R
C9 C -0.2597(6) 0.7263(5) 0.79578(13) 0.0309(12) Uani 1 1 d .
H9 H -0.3238 0.7629 0.7815 0.037 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'
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 83.76(19) 2_575 .
O1 Cd1 N3 89.88(15) 2_575 11_456
O1 Cd1 N3 99.91(14) . 11_456
O1 Cd1 N3 99.91(14) 2_575 12_566
O1 Cd1 N3 89.88(15) . 12_566
N3 Cd1 N3 166.9(2) 11_456 12_566
O1 Cd1 N1 138.12(10) 2_575 .
O1 Cd1 N1 138.12(10) . .
N3 Cd1 N1 83.45(10) 11_456 .
N3 Cd1 N1 83.45(10) 12_566 .
O1 Cd1 O2 136.88(13) 2_575 .
O1 Cd1 O2 53.66(13) . .
N3 Cd1 O2 91.11(15) 11_456 .
N3 Cd1 O2 87.69(15) 12_566 .
N1 Cd1 O2 84.71(9) . .
O1 Cd1 O2 53.66(13) 2_575 2_575
O1 Cd1 O2 136.88(13) . 2_575
N3 Cd1 O2 87.69(15) 11_456 2_575
N3 Cd1 O2 91.11(15) 12_566 2_575
N1 Cd1 O2 84.71(9) . 2_575
O2 Cd1 O2 169.42(17) . 2_575
C1 S1 C1 92.0(4) . 14_475
C3 O1 Cd1 96.5(3) . .
C3 O2 Cd1 88.2(3) . .
H2W O3 H1W 157.1 . .
C4 N1 C4 119.0(6) 2_575 .
C4 N1 Cd1 120.5(3) 2_575 .
C4 N1 Cd1 120.5(3) . .
C9 N2 C7 107.0(4) . .
C9 N2 C5 126.0(4) . .
C7 N2 C5 127.0(4) . .
C9 N3 C8 106.1(4) . .
C9 N3 Cd1 127.0(4) . 11_356
C8 N3 Cd1 126.7(3) . 11_356
C2 C1 S1 111.9(4) . .
C2 C1 H1 124.1 . .
S1 C1 H1 124.1 . .
C1 C2 C2 112.1(3) . 14_475
C1 C2 C3 120.3(5) . .
C2 C2 C3 126.9(3) 14_475 .
O1 C3 O2 121.7(5) . .
O1 C3 C2 118.1(5) . .
O2 C3 C2 120.2(5) . .
N1 C4 C5 121.9(5) . .
N1 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C4 C5 C6 120.5(4) . .
C4 C5 N2 120.2(4) . .
C6 C5 N2 119.3(4) . .
C5 C6 C5 116.3(5) . 2_575
C5 C6 H6 121.9 . .
C5 C6 H6 121.9 2_575 .
C8 C7 N2 106.6(4) . .
C8 C7 H7 126.7 . .
N2 C7 H7 126.7 . .
C7 C8 N3 110.1(4) . .
C7 C8 H8 124.9 . .
N3 C8 H8 124.9 . .
N3 C9 N2 110.2(5) . .
N3 C9 H9 124.9 . .
N2 C9 H9 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.342(4) 2_575
Cd1 O1 2.342(4) .
Cd1 N3 2.345(4) 11_456
Cd1 N3 2.345(4) 12_566
Cd1 N1 2.439(5) .
Cd1 O2 2.517(4) .
Cd1 O2 2.517(4) 2_575
S1 C1 1.685(7) .
S1 C1 1.685(7) 14_475
O1 C3 1.256(6) .
O2 C3 1.262(6) .
O3 H2W 0.8497 .
O3 H1W 0.8500 .
N1 C4 1.330(6) 2_575
N1 C4 1.330(6) .
N2 C9 1.363(7) .
N2 C7 1.372(6) .
N2 C5 1.446(6) .
N3 C9 1.320(6) .
N3 C8 1.372(6) .
N3 Cd1 2.345(4) 11_356
C1 C2 1.379(9) .
C1 H1 0.9300 .
C2 C2 1.386(10) 14_475
C2 C3 1.506(7) .
C4 C5 1.386(7) .
C4 H4 0.9300 .
C5 C6 1.389(6) .
C6 C5 1.389(6) 2_575
C6 H6 0.9300 .
C7 C8 1.337(7) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 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 O3 0.85 2.01 2.863(12) 178.8 11_556
O3 H1W O2 0.85 1.82 2.670(8) 177.7 1_545
