#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505885.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_4505885
loop_
_publ_author_name
'Zang, Shuang-Quan'
'Cao, Li-Hui'
'Liang, Ran'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Divalent Zinc, Cobalt, and Cadmium Coordination Polymers of a New
 Flexible Trifunctional Ligand: Syntheses, Crystal Structures, and
 Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1830
_journal_paper_doi               10.1021/cg2013733
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C26 H16 Cd2 N2 O9 S2'
_chemical_formula_sum            'C26 H16 Cd2 N2 O9 S2'
_chemical_formula_weight         789.33
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.436(6)
_cell_length_b                   14.183(3)
_cell_length_c                   10.148(2)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0681
_cell_measurement_theta_min      2.2315
_cell_volume                     2627.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND(Brandendurg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       '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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13036
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0425
_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)+(0.0813P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2142
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2013733_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2627.0(11)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4505885
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 0.56948(2) 0.13823(3) -0.07867(4) 0.02654(19) Uani 1 1 d .
O1 O 0.6853(2) 0.1332(3) 0.1243(4) 0.0393(11) Uani 1 1 d .
O2 O 0.5826(2) 0.0809(3) 0.1431(4) 0.0360(10) Uani 1 1 d .
O3 O 0.5455(2) 0.1744(3) 0.5913(4) 0.0387(10) Uani 1 1 d .
O4 O 0.6375(2) 0.1355(3) 0.7865(4) 0.0373(11) Uani 1 1 d .
O1W O 0.5000 0.0244(4) -0.2500 0.0300(12) Uani 1 2 d S
H1WA H 0.5212 -0.0075 -0.2958 0.045 Uiso 1 1 d R
N1 N 0.9084(3) -0.2031(3) 0.5341(5) 0.0350(11) Uani 1 1 d .
C1 C 0.6490(3) 0.1079(4) 0.1983(6) 0.0255(12) Uani 1 1 d .
C2 C 0.6106(3) 0.1527(4) 0.6568(6) 0.0279(13) Uani 1 1 d .
C3 C 0.6816(3) 0.1149(4) 0.3549(5) 0.0238(11) Uani 1 1 d .
C4 C 0.6348(3) 0.1323(3) 0.4305(6) 0.0247(12) Uani 1 1 d .
H4 H 0.5846 0.1362 0.3826 0.030 Uiso 1 1 calc R
C5 C 0.6614(3) 0.1439(3) 0.5762(6) 0.0262(12) Uani 1 1 d .
C6 C 0.7370(3) 0.1465(4) 0.6446(6) 0.0311(13) Uani 1 1 d .
H6 H 0.7558 0.1587 0.7405 0.037 Uiso 1 1 calc R
C7 C 0.7841(3) 0.1314(4) 0.5720(6) 0.0313(14) Uani 1 1 d .
H7 H 0.8344 0.1333 0.6192 0.038 Uiso 1 1 calc R
C8 C 0.7572(3) 0.1131(4) 0.4282(6) 0.0289(12) Uani 1 1 d .
C9 C 0.8557(3) -0.0246(4) 0.4303(5) 0.0282(12) Uani 1 1 d .
C10 C 0.9194(3) -0.0594(4) 0.4149(6) 0.0369(14) Uani 1 1 d D
H10 H 0.9452 -0.0243 0.3701 0.044 Uiso 1 1 calc R
C11 C 0.9437(4) -0.1506(4) 0.4701(7) 0.0423(16) Uani 1 1 d D
H11 H 0.9864 -0.1744 0.4608 0.051 Uiso 1 1 calc R
C12 C 0.8478(3) -0.1673(4) 0.5477(6) 0.0343(13) Uani 1 1 d .
H12 H 0.8232 -0.2040 0.5933 0.041 Uiso 1 1 calc R
C13 C 0.8189(3) -0.0802(4) 0.4994(6) 0.0332(13) Uani 1 1 d .
H13 H 0.7763 -0.0589 0.5120 0.040 Uiso 1 1 calc R
S1 S 0.82308(9) 0.08378(11) 0.34881(16) 0.0381(4) 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'
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
O4 Cd1 O3 139.74(15) 1_554 2_655
O4 Cd1 N1 91.59(16) 1_554 4_655
O3 Cd1 N1 84.46(16) 2_655 4_655
O4 Cd1 O2 134.82(15) 1_554 .
O3 Cd1 O2 84.93(16) 2_655 .
N1 Cd1 O2 101.56(16) 4_655 .
O4 Cd1 O1W 81.24(11) 1_554 .
O3 Cd1 O1W 79.24(12) 2_655 .
N1 Cd1 O1W 144.42(16) 4_655 .
O2 Cd1 O1W 108.16(12) . .
O4 Cd1 O1 87.02(15) 1_554 .
O3 Cd1 O1 130.87(15) 2_655 .
N1 Cd1 O1 79.05(16) 4_655 .
O2 Cd1 O1 54.39(14) . .
O1W Cd1 O1 134.67(13) . .
C1 O1 Cd1 88.2(3) . .
C1 O2 Cd1 94.5(3) . .
C2 O3 Cd1 141.0(4) . 2_655
C2 O4 Cd1 121.4(4) . 1_556
Cd1 O1W Cd1 96.17(18) . 2_654
Cd1 O1W H1WA 119.6 . .
Cd1 O1W H1WA 102.6 2_654 .
C11 N1 C12 117.6(5) . .
C11 N1 Cd1 123.4(4) . 4_645
C12 N1 Cd1 117.6(4) . 4_645
O1 C1 O2 121.2(5) . .
O1 C1 C3 119.9(5) . .
O2 C1 C3 118.8(5) . .
O3 C2 O4 125.8(5) . .
O3 C2 C5 118.1(5) . .
O4 C2 C5 116.1(5) . .
C4 C3 C8 118.3(5) . .
C4 C3 C1 118.4(5) . .
C8 C3 C1 123.1(5) . .
C5 C4 C3 121.7(5) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C6 C5 C4 118.3(5) . .
C6 C5 C2 120.6(5) . .
C4 C5 C2 121.0(5) . .
C7 C6 C5 120.7(5) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.7(5) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C3 120.0(5) . .
C7 C8 S1 116.5(4) . .
C3 C8 S1 123.4(4) . .
C10 C9 C13 118.9(5) . .
C10 C9 S1 116.7(4) . .
C13 C9 S1 124.3(4) . .
C9 C10 C11 117.8(6) . .
C9 C10 H10 121.1 . .
C11 C10 H10 121.1 . .
N1 C11 C10 123.0(6) . .
N1 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
N1 C12 C13 124.9(6) . .
N1 C12 H12 117.5 . .
C13 C12 H12 117.5 . .
C12 C13 C9 117.8(5) . .
C12 C13 H13 121.1 . .
C9 C13 H13 121.1 . .
C9 S1 C8 101.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.206(4) 1_554
Cd1 O3 2.253(4) 2_655
Cd1 N1 2.307(5) 4_655
Cd1 O2 2.323(4) .
Cd1 O1W 2.416(3) .
Cd1 O1 2.475(4) .
O1 C1 1.247(7) .
O2 C1 1.275(7) .
O3 C2 1.248(7) .
O3 Cd1 2.253(4) 2_655
O4 C2 1.262(7) .
O4 Cd1 2.206(4) 1_556
O1W Cd1 2.416(3) 2_654
O1W H1WA 0.8499 .
N1 C11 1.325(8) .
N1 C12 1.332(7) .
N1 Cd1 2.307(5) 4_645
C1 C3 1.498(7) .
C2 C5 1.489(8) .
C3 C4 1.399(8) .
C3 C8 1.400(8) .
C4 C5 1.399(8) .
C4 H4 0.9300 .
C5 C6 1.392(9) .
C6 C7 1.376(9) .
C6 H6 0.9300 .
C7 C8 1.395(8) .
C7 H7 0.9300 .
C8 S1 1.781(6) .
C9 C10 1.390(8) .
C9 C13 1.404(8) .
C9 S1 1.757(6) .
C10 C11 1.424(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.376(8) .
C12 H12 0.9300 .
C13 H13 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
O1W H1WA O2 0.85 1.85 2.681(5) 167.3 6
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
O4 Cd1 O1 C1 -162.3(3) 1_554 .
O3 Cd1 O1 C1 32.8(4) 2_655 .
N1 Cd1 O1 C1 105.5(3) 4_655 .
O2 Cd1 O1 C1 -7.4(3) . .
O1W Cd1 O1 C1 -87.7(3) . .
O4 Cd1 O2 C1 44.0(4) 1_554 .
O3 Cd1 O2 C1 -143.4(3) 2_655 .
N1 Cd1 O2 C1 -60.1(3) 4_655 .
O1W Cd1 O2 C1 139.7(3) . .
O1 Cd1 O2 C1 7.3(3) . .
O4 Cd1 O1W Cd1 -83.45(11) 1_554 2_654
O3 Cd1 O1W Cd1 61.16(12) 2_655 2_654
N1 Cd1 O1W Cd1 -3.1(2) 4_655 2_654
O2 Cd1 O1W Cd1 142.12(11) . 2_654
O1 Cd1 O1W Cd1 -160.38(14) . 2_654
Cd1 O1 C1 O2 12.9(5) . .
Cd1 O1 C1 C3 -163.1(5) . .
Cd1 O2 C1 O1 -13.8(6) . .
Cd1 O2 C1 C3 162.2(4) . .
Cd1 O3 C2 O4 -40.0(10) 2_655 .
Cd1 O3 C2 C5 138.6(5) 2_655 .
Cd1 O4 C2 O3 1.5(8) 1_556 .
Cd1 O4 C2 C5 -177.1(3) 1_556 .
O1 C1 C3 C4 148.7(5) . .
O2 C1 C3 C4 -27.3(7) . .
O1 C1 C3 C8 -25.5(8) . .
O2 C1 C3 C8 158.4(5) . .
C8 C3 C4 C5 -2.6(8) . .
C1 C3 C4 C5 -177.1(5) . .
C3 C4 C5 C6 5.9(7) . .
C3 C4 C5 C2 -173.8(5) . .
O3 C2 C5 C6 161.7(5) . .
O4 C2 C5 C6 -19.6(7) . .
O3 C2 C5 C4 -18.7(8) . .
O4 C2 C5 C4 160.1(5) . .
C4 C5 C6 C7 -4.6(8) . .
C2 C5 C6 C7 175.1(5) . .
C5 C6 C7 C8 0.1(9) . .
C6 C7 C8 C3 3.3(8) . .
C6 C7 C8 S1 -174.3(4) . .
C4 C3 C8 C7 -2.0(8) . .
C1 C3 C8 C7 172.2(5) . .
C4 C3 C8 S1 175.4(4) . .
C1 C3 C8 S1 -10.3(8) . .
C13 C9 C10 C11 0.3(9) . .
S1 C9 C10 C11 -175.0(5) . .
C12 N1 C11 C10 -0.7(9) . .
Cd1 N1 C11 C10 165.5(5) 4_645 .
C9 C10 C11 N1 0.3(10) . .
C11 N1 C12 C13 0.5(9) . .
Cd1 N1 C12 C13 -166.5(5) 4_645 .
N1 C12 C13 C9 0.1(9) . .
C10 C9 C13 C12 -0.4(8) . .
S1 C9 C13 C12 174.4(4) . .
C10 C9 S1 C8 -167.0(5) . .
C13 C9 S1 C8 18.1(5) . .
C7 C8 S1 C9 65.8(5) . .
C3 C8 S1 C9 -111.8(5) . .
