#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/07/7220727.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_7220727
loop_
_publ_author_name
'Zhang, Li'
'Zheng, Jia-Dan'
'Chen, Yi-Ting'
'Zheng, Sheng-Run'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 Syntheses, structures, and properties of nine d10or p-block coordination
 polymers based on a ligand containing both terpyridyl and sulfo groups
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5538
_journal_paper_doi               10.1039/C5CE00767D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C21 H17 Cd N3 O8 S2'
_chemical_formula_weight         615.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.262(2)
_cell_angle_beta                 103.547(2)
_cell_angle_gamma                96.798(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2928(16)
_cell_length_b                   11.423(2)
_cell_length_c                   12.436(2)
_cell_measurement_reflns_used    2436
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.22
_cell_volume                     1106.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6113
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7088
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0364
_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)+(0.0332P)²+0.6903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3654
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00767d2.cif
_cod_data_source_block           Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 7220726--7220734.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7220727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.23473(3) -0.19539(2) 0.08956(2) 0.02432(10) Uani 1 1 d .
S1 S 0.45666(11) 0.09474(8) 0.27144(8) 0.0222(2) Uani 1 1 d .
S2 S 0.92389(12) -0.16858(8) 0.18761(9) 0.0297(2) Uani 1 1 d .
O1 O 0.4205(3) 0.1655(2) 0.3685(2) 0.0347(7) Uani 1 1 d .
O1W O 0.4598(4) -0.2357(3) 0.0000(3) 0.0413(7) Uani 1 1 d .
H1WA H 0.5426 -0.2640 0.0338 0.062 Uiso 1 1 d R
H1WB H 0.4717 -0.2323 -0.0654 0.062 Uiso 1 1 d R
O2 O 0.4276(3) 0.1486(2) 0.1726(2) 0.0342(7) Uani 1 1 d .
O2W O 0.2492(4) -0.0420(3) -0.0112(3) 0.0453(8) Uani 1 1 d .
H2WA H 0.3262 0.0109 0.0373 0.068 Uiso 1 1 d R
H2WB H 0.1763 -0.0048 -0.0438 0.068 Uiso 1 1 d R
O3 O 0.3713(3) -0.0314(2) 0.2402(2) 0.0265(6) Uani 1 1 d .
O4 O 1.0625(4) -0.2110(3) 0.2526(3) 0.0471(9) Uani 1 1 d .
O5 O 0.7696(3) -0.2554(2) 0.1432(3) 0.0456(8) Uani 1 1 d .
O6 O 0.9771(4) -0.1195(3) 0.0979(3) 0.0440(8) Uani 1 1 d .
N1 N 1.0623(4) 0.6746(3) 0.9246(3) 0.0307(8) Uani 1 1 d .
N2 N 0.7404(4) 0.5399(2) 0.5133(3) 0.0222(6) Uani 1 1 d .
N3 N 0.3790(4) 0.6890(3) 0.1999(3) 0.0267(7) Uani 1 1 d .
C3 C 0.9416(5) 0.7140(4) 0.8556(3) 0.0348(10) Uani 1 1 d .
H3A H 0.9095 0.7866 0.8840 0.042 Uiso 1 1 calc R
C4 C 0.8623(5) 0.6533(3) 0.7456(3) 0.0303(9) Uani 1 1 d .
H4A H 0.7797 0.6853 0.7015 0.036 Uiso 1 1 calc R
C5 C 0.9057(4) 0.5443(3) 0.7003(3) 0.0215(7) Uani 1 1 d .
C2 C 1.0999(6) 0.5682(4) 0.8808(4) 0.0415(11) Uani 1 1 d .
H2A H 1.1807 0.5372 0.9274 0.050 Uiso 1 1 calc R
C6 C 0.8301(4) 0.4789(3) 0.5798(3) 0.0195(7) Uani 1 1 d .
C7 C 0.8517(4) 0.3600(3) 0.5397(3) 0.0242(8) Uani 1 1 d .
H7A H 0.9143 0.3198 0.5885 0.029 Uiso 1 1 calc R
C8 C 0.7787(4) 0.3029(3) 0.4269(3) 0.0197(7) Uani 1 1 d .
C9 C 0.6874(4) 0.3676(3) 0.3579(3) 0.0233(8) Uani 1 1 d .
H9A H 0.6381 0.3325 0.2813 0.028 Uiso 1 1 calc R
C10 C 0.6701(4) 0.4853(3) 0.4040(3) 0.0206(7) Uani 1 1 d .
C11 C 0.5706(4) 0.5562(3) 0.3328(3) 0.0225(8) Uani 1 1 d .
C15 C 0.5094(6) 0.5151(4) 0.2154(3) 0.0361(10) Uani 1 1 d .
H15A H 0.5297 0.4413 0.1790 0.043 Uiso 1 1 calc R
C14 C 0.4192(5) 0.5842(4) 0.1540(4) 0.0380(10) Uani 1 1 d .
H14A H 0.3836 0.5565 0.0754 0.046 Uiso 1 1 calc R
C13 C 0.4351(5) 0.7274(3) 0.3132(3) 0.0305(9) Uani 1 1 d .
H13A H 0.4076 0.7994 0.3476 0.037 Uiso 1 1 calc R
C12 C 0.5312(5) 0.6661(3) 0.3808(3) 0.0275(8) Uani 1 1 d .
H12A H 0.5700 0.6979 0.4588 0.033 Uiso 1 1 calc R
C16 C 0.8056(4) 0.1786(3) 0.3794(3) 0.0214(7) Uani 1 1 d .
C21 C 0.9696(5) 0.1553(3) 0.4008(3) 0.0284(9) Uani 1 1 d .
H21A H 1.0556 0.2140 0.4513 0.034 Uiso 1 1 calc R
C20 C 1.0088(5) 0.0473(3) 0.3492(4) 0.0300(9) Uani 1 1 d .
H20A H 1.1195 0.0339 0.3647 0.036 Uiso 1 1 calc R
C19 C 0.8803(4) -0.0407(3) 0.2740(3) 0.0234(8) Uani 1 1 d .
C18 C 0.7160(4) -0.0224(3) 0.2569(3) 0.0233(8) Uani 1 1 d .
H18A H 0.6298 -0.0839 0.2107 0.028 Uiso 1 1 calc R
C17 C 0.6771(4) 0.0856(3) 0.3071(3) 0.0207(7) Uani 1 1 d .
C1 C 1.0282(5) 0.5018(3) 0.7726(3) 0.0349(10) Uani 1 1 d .
H1A H 1.0609 0.4284 0.7474 0.042 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'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd1 N1 108.12(11) 1_545 1_444
N3 Cd1 O3 85.16(10) 1_545 .
N1 Cd1 O3 166.48(10) 1_444 .
N3 Cd1 O2W 147.53(11) 1_545 .
N1 Cd1 O2W 89.04(11) 1_444 .
O3 Cd1 O2W 80.50(10) . .
N3 Cd1 O6 129.57(11) 1_545 1_455
N1 Cd1 O6 82.71(11) 1_444 1_455
O3 Cd1 O6 86.85(9) . 1_455
O2W Cd1 O6 78.71(11) . 1_455
N3 Cd1 O1W 77.50(11) 1_545 .
N1 Cd1 O1W 84.24(11) 1_444 .
O3 Cd1 O1W 101.55(9) . .
O2W Cd1 O1W 77.08(11) . .
O6 Cd1 O1W 152.60(11) 1_455 .
O1 S1 O2 113.61(17) . .
O1 S1 O3 113.43(17) . .
O2 S1 O3 110.61(16) . .
O1 S1 C17 108.27(16) . .
O2 S1 C17 105.75(16) . .
O3 S1 C17 104.42(15) . .
O4 S2 O5 115.14(18) . .
O4 S2 O6 109.2(2) . .
O5 S2 O6 112.2(2) . .
O4 S2 C19 109.01(18) . .
O5 S2 C19 107.36(17) . .
O6 S2 C19 103.26(17) . .
Cd1 O1W H1WA 120.0 . .
Cd1 O1W H1WB 132.1 . .
H1WA O1W H1WB 107.7 . .
Cd1 O2W H2WA 100.0 . .
Cd1 O2W H2WB 133.4 . .
H2WA O2W H2WB 107.7 . .
S1 O3 Cd1 145.07(17) . .
S2 O6 Cd1 104.09(16) . 1_655
C2 N1 C3 115.6(3) . .
C2 N1 Cd1 122.1(3) . 1_666
C3 N1 Cd1 120.7(2) . 1_666
C6 N2 C10 118.5(3) . .
C14 N3 C13 116.3(3) . .
C14 N3 Cd1 122.1(3) . 1_565
C13 N3 Cd1 121.5(2) . 1_565
N1 C3 C4 123.8(4) . .
N1 C3 H3A 118.1 . .
C4 C3 H3A 118.1 . .
C3 C4 C5 119.9(3) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C1 C5 C4 116.4(3) . .
C1 C5 C6 121.8(3) . .
C4 C5 C6 121.8(3) . .
N1 C2 C1 124.7(4) . .
N1 C2 H2A 117.7 . .
C1 C2 H2A 117.7 . .
N2 C6 C7 122.5(3) . .
N2 C6 C5 116.1(3) . .
C7 C6 C5 121.4(3) . .
C8 C7 C6 119.2(3) . .
C8 C7 H7A 120.4 . .
C6 C7 H7A 120.4 . .
C7 C8 C9 117.9(3) . .
C7 C8 C16 121.0(3) . .
C9 C8 C16 121.1(3) . .
C8 C9 C10 119.7(3) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 122.2(3) . .
N2 C10 C11 116.8(3) . .
C9 C10 C11 121.0(3) . .
C12 C11 C15 116.5(3) . .
C12 C11 C10 121.5(3) . .
C15 C11 C10 122.0(3) . .
C14 C15 C11 119.5(4) . .
C14 C15 H15A 120.2 . .
C11 C15 H15A 120.2 . .
N3 C14 C15 124.2(4) . .
N3 C14 H14A 117.9 . .
C15 C14 H14A 117.9 . .
N3 C13 C12 123.4(3) . .
N3 C13 H13A 118.3 . .
C12 C13 H13A 118.3 . .
C13 C12 C11 120.0(3) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C21 C16 C17 117.6(3) . .
C21 C16 C8 118.1(3) . .
C17 C16 C8 124.1(3) . .
C20 C21 C16 122.0(3) . .
C20 C21 H21A 119.0 . .
C16 C21 H21A 119.0 . .
C21 C20 C19 119.0(3) . .
C21 C20 H20A 120.5 . .
C19 C20 H20A 120.5 . .
C18 C19 C20 119.8(3) . .
C18 C19 S2 118.4(3) . .
C20 C19 S2 121.4(3) . .
C17 C18 C19 121.1(3) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C18 C17 C16 120.2(3) . .
C18 C17 S1 114.8(3) . .
C16 C17 S1 125.0(3) . .
C2 C1 C5 119.6(3) . .
C2 C1 H1A 120.2 . .
C5 C1 H1A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.317(3) 1_545
Cd1 N1 2.322(3) 1_444
Cd1 O3 2.331(2) .
Cd1 O2W 2.353(3) .
Cd1 O6 2.415(3) 1_455
Cd1 O1W 2.432(3) .
S1 O1 1.430(3) .
S1 O2 1.462(3) .
S1 O3 1.463(2) .
S1 C17 1.798(3) .
S2 O4 1.435(3) .
S2 O5 1.442(3) .
S2 O6 1.474(3) .
S2 C19 1.765(3) .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O6 Cd1 2.415(3) 1_655
N1 C2 1.334(5) .
N1 C3 1.340(5) .
N1 Cd1 2.322(3) 1_666
N2 C6 1.336(4) .
N2 C10 1.337(4) .
N3 C14 1.336(5) .
N3 C13 1.341(5) .
N3 Cd1 2.317(3) 1_565
C3 C4 1.373(5) .
C3 H3A 0.9300 .
C4 C5 1.387(5) .
C4 H4A 0.9300 .
C5 C1 1.391(5) .
C5 C6 1.486(5) .
C2 C1 1.364(5) .
C2 H2A 0.9300 .
C6 C7 1.401(5) .
C7 C8 1.382(5) .
C7 H7A 0.9300 .
C8 C9 1.390(5) .
C8 C16 1.492(4) .
C9 C10 1.393(5) .
C9 H9A 0.9300 .
C10 C11 1.488(5) .
C11 C12 1.391(5) .
C11 C15 1.392(5) .
C15 C14 1.369(5) .
C15 H15A 0.9300 .
C14 H14A 0.9300 .
C13 C12 1.372(5) .
C13 H13A 0.9300 .
C12 H12A 0.9300 .
C16 C21 1.391(5) .
C16 C17 1.408(5) .
C21 C20 1.387(5) .
C21 H21A 0.9300 .
C20 C19 1.390(5) .
C20 H20A 0.9300 .
C19 C18 1.376(5) .
C18 C17 1.380(5) .
C18 H18A 0.9300 .
C1 H1A 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
O1 S1 O3 Cd1 142.0(2) . .
O2 S1 O3 Cd1 13.0(3) . .
C17 S1 O3 Cd1 -100.3(3) . .
N3 Cd1 O3 S1 139.7(3) 1_545 .
N1 Cd1 O3 S1 -50.8(6) 1_444 .
O2W Cd1 O3 S1 -11.1(3) . .
O6 Cd1 O3 S1 -90.2(3) 1_455 .
O1W Cd1 O3 S1 63.5(3) . .
O4 S2 O6 Cd1 15.4(2) . 1_655
O5 S2 O6 Cd1 -113.45(16) . 1_655
C19 S2 O6 Cd1 131.28(15) . 1_655
C2 N1 C3 C4 -1.9(7) . .
Cd1 N1 C3 C4 163.9(3) 1_666 .
N1 C3 C4 C5 0.4(7) . .
C3 C4 C5 C1 1.2(6) . .
C3 C4 C5 C6 -176.6(4) . .
C3 N1 C2 C1 2.0(7) . .
Cd1 N1 C2 C1 -163.7(4) 1_666 .
C10 N2 C6 C7 -0.6(5) . .
C10 N2 C6 C5 179.8(3) . .
C1 C5 C6 N2 -167.0(4) . .
C4 C5 C6 N2 10.7(5) . .
C1 C5 C6 C7 13.5(6) . .
C4 C5 C6 C7 -168.8(3) . .
N2 C6 C7 C8 0.4(5) . .
C5 C6 C7 C8 180.0(3) . .
C6 C7 C8 C9 0.4(5) . .
C6 C7 C8 C16 176.9(3) . .
C7 C8 C9 C10 -1.0(5) . .
C16 C8 C9 C10 -177.5(3) . .
C6 N2 C10 C9 0.0(5) . .
C6 N2 C10 C11 179.8(3) . .
C8 C9 C10 N2 0.8(6) . .
C8 C9 C10 C11 -178.9(3) . .
N2 C10 C11 C12 -9.5(5) . .
C9 C10 C11 C12 170.3(3) . .
N2 C10 C11 C15 171.8(4) . .
C9 C10 C11 C15 -8.4(6) . .
C12 C11 C15 C14 1.5(6) . .
C10 C11 C15 C14 -179.8(4) . .
C13 N3 C14 C15 1.2(6) . .
Cd1 N3 C14 C15 177.5(4) 1_565 .
C11 C15 C14 N3 -2.6(7) . .
C14 N3 C13 C12 1.1(6) . .
Cd1 N3 C13 C12 -175.2(3) 1_565 .
N3 C13 C12 C11 -2.0(6) . .
C15 C11 C12 C13 0.6(6) . .
C10 C11 C12 C13 -178.1(3) . .
C7 C8 C16 C21 -48.8(5) . .
C9 C8 C16 C21 127.6(4) . .
C7 C8 C16 C17 136.0(4) . .
C9 C8 C16 C17 -47.6(5) . .
C17 C16 C21 C20 3.2(6) . .
C8 C16 C21 C20 -172.2(4) . .
C16 C21 C20 C19 -0.3(6) . .
C21 C20 C19 C18 -3.7(6) . .
C21 C20 C19 S2 169.2(3) . .
O4 S2 C19 C18 -147.0(3) . .
O5 S2 C19 C18 -21.6(4) . .
O6 S2 C19 C18 97.0(3) . .
O4 S2 C19 C20 40.0(4) . .
O5 S2 C19 C20 165.3(3) . .
O6 S2 C19 C20 -76.0(4) . .
C20 C19 C18 C17 4.6(6) . .
S2 C19 C18 C17 -168.6(3) . .
C19 C18 C17 C16 -1.5(6) . .
C19 C18 C17 S1 178.1(3) . .
C21 C16 C17 C18 -2.4(5) . .
C8 C16 C17 C18 172.8(3) . .
C21 C16 C17 S1 178.1(3) . .
C8 C16 C17 S1 -6.7(5) . .
O1 S1 C17 C18 145.9(3) . .
O2 S1 C17 C18 -92.0(3) . .
O3 S1 C17 C18 24.8(3) . .
O1 S1 C17 C16 -34.6(4) . .
O2 S1 C17 C16 87.5(3) . .
O3 S1 C17 C16 -155.7(3) . .
N1 C2 C1 C5 -0.5(8) . .
C4 C5 C1 C2 -1.1(6) . .
C6 C5 C1 C2 176.7(4) . .
