#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509467
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Yeh, Hsien-Te'
'Chang, Tsung-Yi'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Novel Coordinated-Solvent Induced Assembly of Cd(II) Coordination
 Polymers Containing 4,4′-Dipyridylsulfide
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2552
_journal_paper_doi               10.1021/cg900119a
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C26 H30 Cd N6 O2 S2, 2(Cl O4)'
_chemical_formula_sum            'C26 H30 Cd Cl2 N6 O10 S2'
_chemical_formula_weight         834.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.114(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4730(8)
_cell_length_b                   19.2211(14)
_cell_length_c                   19.0207(11)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.330
_cell_measurement_theta_min      -28.330
_cell_volume                     3521.6(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30864
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Pillar
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0531
_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)+(0.0613P)²+1.9355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                7015
_reflns_number_total             8777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900119asup1.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 /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27207(2) 0.681622(13) 0.118266(13) 0.04165(9) Uani 1 1 d . . .
Cl1 Cl 0.61353(19) 0.64680(7) 0.48993(9) 0.0951(5) Uani 1 1 d . . .
Cl2 Cl 0.82226(16) 0.51108(8) 0.23003(13) 0.1170(6) Uani 1 1 d . . .
S1 S 0.93059(10) 0.78495(9) 0.34391(7) 0.0863(5) Uani 1 1 d . . .
S2 S -0.39205(9) 0.58088(6) -0.10995(5) 0.0548(2) Uani 1 1 d . . .
O1 O 0.2115(3) 0.78771(16) 0.0565(2) 0.0751(8) Uani 1 1 d . . .
O2 O 0.3088(3) 0.57681(14) 0.18579(16) 0.0600(7) Uani 1 1 d . . .
O3 O 0.7591(11) 0.6746(6) 0.5423(11) 0.161(7) Uani 0.573(18) 1 d P A 1
O4 O 0.581(4) 0.6117(17) 0.5443(13) 0.120(6) Uani 0.573(18) 1 d P A 1
O5 O 0.632(3) 0.6099(9) 0.4356(11) 0.174(11) Uani 0.573(18) 1 d P A 1
O6 O 0.5378(19) 0.7063(10) 0.4676(13) 0.149(8) Uani 0.573(18) 1 d P A 1
O3' O 0.702(3) 0.6347(16) 0.463(2) 0.193(18) Uani 0.427(18) 1 d P A 2
O4' O 0.565(5) 0.597(2) 0.523(2) 0.146(13) Uani 0.427(18) 1 d P A 2
O5' O 0.472(3) 0.639(2) 0.4130(11) 0.234(16) Uani 0.427(18) 1 d P A 2
O6' O 0.585(3) 0.7094(8) 0.496(2) 0.174(14) Uani 0.427(18) 1 d P A 2
O7 O 0.7190(7) 0.4680(4) 0.2134(5) 0.218(4) Uani 1 1 d . . .
O8 O 0.8624(10) 0.5043(7) 0.1696(7) 0.303(6) Uani 1 1 d . . .
O9 O 0.9377(7) 0.5015(5) 0.2832(5) 0.262(5) Uani 1 1 d . . .
O10 O 0.7657(7) 0.5757(3) 0.2321(7) 0.254(5) Uani 1 1 d . . .
N1 N 0.4884(3) 0.72445(16) 0.19636(17) 0.0498(7) Uani 1 1 d . . .
N2 N 1.1728(3) 0.71910(17) 0.20291(17) 0.0496(7) Uani 1 1 d . . .
N3 N 0.0503(3) 0.64768(15) 0.03488(16) 0.0439(6) Uani 1 1 d . . .
N4 N -0.6298(3) 0.63895(16) 0.03598(16) 0.0466(7) Uani 1 1 d . . .
N5 N 0.4065(4) 0.49887(18) 0.28060(19) 0.0637(9) Uani 1 1 d . . .
N6 N 0.1637(4) 0.8881(2) -0.0077(3) 0.0819(12) Uani 1 1 d . . .
C1 C 0.5406(4) 0.7177(2) 0.2724(2) 0.0542(9) Uani 1 1 d . . .
H1 H 0.4829 0.7010 0.2953 0.095(16) Uiso 1 1 d R . .
C2 C 0.6753(4) 0.7343(2) 0.3185(2) 0.0547(9) Uani 1 1 d . . .
H2 H 0.7086 0.7282 0.3712 0.063(12) Uiso 1 1 d R . .
C3 C 0.7601(3) 0.75994(19) 0.2846(2) 0.0488(8) Uani 1 1 d . . .
C4 C 0.7070(4) 0.7684(2) 0.2065(2) 0.0529(9) Uani 1 1 d . . .
H4 H 0.7617 0.7864 0.1824 0.077(14) Uiso 1 1 d R . .
C5 C 0.5722(4) 0.7499(2) 0.1647(2) 0.0507(8) Uani 1 1 d . . .
H5 H 0.5373 0.7552 0.1119 0.049(10) Uiso 1 1 d R . .
C6 C 1.1043(5) 0.6725(2) 0.2275(3) 0.0607(10) Uani 1 1 d . . .
H6 H 1.1075 0.6259 0.2152 0.044(9) Uiso 1 1 d R . .
C7 C 1.0297(5) 0.6907(2) 0.2695(3) 0.0685(12) Uani 1 1 d . . .
H7 H 0.9850 0.6570 0.2866 0.065(12) Uiso 1 1 d R . .
C8 C 1.0221(3) 0.7596(2) 0.2868(2) 0.0560(10) Uani 1 1 d . . .
C9 C 1.0907(4) 0.8079(2) 0.2618(2) 0.0623(11) Uani 1 1 d . . .
H9 H 1.0878 0.8549 0.2728 0.074(13) Uiso 1 1 d R . .
C10 C 1.1647(4) 0.7852(2) 0.2198(2) 0.0586(9) Uani 1 1 d . . .
H10 H 1.2107 0.8181 0.2025 0.066(13) Uiso 1 1 d R . .
C11 C -0.0589(3) 0.68407(18) 0.0353(2) 0.0445(7) Uani 1 1 d . . .
H11 H -0.0414 0.7239 0.0653 0.037(8) Uiso 1 1 d R . .
C12 C -0.1938(3) 0.66598(17) -0.00590(19) 0.0431(7) Uani 1 1 d . . .
H12 H -0.2659 0.6925 -0.0030 0.051(10) Uiso 1 1 d R . .
C13 C -0.2214(3) 0.60704(17) -0.05208(18) 0.0403(7) Uani 1 1 d . . .
C14 C -0.1100(3) 0.57062(17) -0.05530(19) 0.0435(7) Uani 1 1 d . . .
H14 H -0.1242 0.5317 -0.0865 0.037(8) Uiso 1 1 d R . .
C15 C 0.0219(3) 0.59279(18) -0.0113(2) 0.0452(8) Uani 1 1 d . . .
H15 H 0.0962 0.5680 -0.0140 0.056(11) Uiso 1 1 d R . .
C16 C -0.5131(4) 0.60125(19) 0.0651(2) 0.0502(8) Uani 1 1 d . . .
H16 H -0.4819 0.5871 0.1159 0.055(10) Uiso 1 1 d R . .
C17 C -0.4378(4) 0.58281(19) 0.0231(2) 0.0493(8) Uani 1 1 d . . .
H17 H -0.3577 0.5561 0.0449 0.054(10) Uiso 1 1 d R . .
C18 C -0.4817(3) 0.60469(17) -0.05176(18) 0.0411(7) Uani 1 1 d . . .
C19 C -0.6012(4) 0.6426(2) -0.0819(2) 0.0534(9) Uani 1 1 d . . .
H19 H -0.6345 0.6573 -0.1325 0.068(12) Uiso 1 1 d R . .
H20 H -0.7524 0.6850 -0.0577 0.054(11) Uiso 1 1 d R . .
C20 C -0.6715(4) 0.6587(2) -0.0366(2) 0.0554(9) Uani 1 1 d . . .
C21 C 0.2386(5) 0.8339(2) 0.0211(3) 0.0696(12) Uani 1 1 d . . .
H21 H 0.3211 0.8297 0.0139 0.088(17) Uiso 1 1 d R . .
C22 C 0.0315(10) 0.8950(6) -0.0016(9) 0.186(5) Uani 1 1 d . . .
H22A H 0.0062 0.8520 0.0152 1.3(5) Uiso 1 1 d R . .
H22B H 0.0394 0.9309 0.0350 0.28(7) Uiso 1 1 d R . .
H22C H -0.0386 0.9077 -0.0503 0.33(8) Uiso 1 1 d R . .
C23 C 0.2061(9) 0.9419(4) -0.0473(5) 0.140(3) Uani 1 1 d . . .
H23A H 0.2911 0.9279 -0.0512 0.17(4) Uiso 1 1 d R . .
H23B H 0.1355 0.9482 -0.0976 0.14(2) Uiso 1 1 d R . .
H23C H 0.2204 0.9848 -0.0194 0.21(5) Uiso 1 1 d R . .
C24 C 0.4118(5) 0.5491(2) 0.2356(2) 0.0571(9) Uani 1 1 d . . .
H24 H 0.4989 0.5654 0.2413 0.048(10) Uiso 1 1 d R . .
C25 C 0.5321(7) 0.4669(4) 0.3347(4) 0.106(2) Uani 1 1 d . . .
H25A H 0.6106 0.4893 0.3305 0.11(2) Uiso 1 1 d R . .
H25B H 0.5364 0.4724 0.3857 0.15(3) Uiso 1 1 d R . .
H25C H 0.5332 0.4182 0.3235 0.17(4) Uiso 1 1 d R . .
C26 C 0.2746(7) 0.4715(3) 0.2764(4) 0.0979(17) Uani 1 1 d . . .
H26A H 0.2612 0.4254 0.2553 0.18(4) Uiso 1 1 d R . .
H26B H 0.2742 0.4701 0.3268 0.14(3) Uiso 1 1 d R . .
H26C H 0.2010 0.5012 0.2444 0.11(2) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
O1 Cd1 N1 90.95(11) . .
O1 Cd1 N4 94.28(11) . 1_655
N1 Cd1 N4 88.73(10) . 1_655
O1 Cd1 N3 84.25(11) . .
N1 Cd1 N3 175.21(10) . .
N4 Cd1 N3 91.65(10) 1_655 .
O1 Cd1 O2 172.36(10) . .
N1 Cd1 O2 92.60(11) . .
N4 Cd1 O2 92.56(10) 1_655 .
N3 Cd1 O2 92.16(10) . .
O1 Cd1 N2 88.32(12) . 1_455
N1 Cd1 N2 92.07(10) . 1_455
N4 Cd1 N2 177.27(11) 1_655 1_455
N3 Cd1 N2 87.77(10) . 1_455
O2 Cd1 N2 84.80(10) . 1_455
O3' Cl1 O6' 117.4(19) . .
O3' Cl1 O5 38.8(16) . .
O6' Cl1 O5 133.9(17) . .
O3' Cl1 O4' 122(3) . .
O6' Cl1 O4' 119(2) . .
O5 Cl1 O4' 100(2) . .
O3' Cl1 O6 117.7(15) . .
O6' Cl1 O6 24.7(19) . .
O5 Cl1 O6 116.8(14) . .
O4' Cl1 O6 117(2) . .
O3' Cl1 O4 131(2) . .
O6' Cl1 O4 105(2) . .
O5 Cl1 O4 118.3(16) . .
O4' Cl1 O4 20(3) . .
O6 Cl1 O4 111.1(18) . .
O3' Cl1 O3 68.0(16) . .
O6' Cl1 O3 79.9(15) . .
O5 Cl1 O3 106.0(11) . .
O4' Cl1 O3 114(2) . .
O6 Cl1 O3 102.5(10) . .
O4 Cl1 O3 98.9(14) . .
O3' Cl1 O5' 100.1(16) . .
O6' Cl1 O5' 89.7(17) . .
O5 Cl1 O5' 67.3(12) . .
O4' Cl1 O5' 89(2) . .
O6 Cl1 O5' 65.1(14) . .
O4 Cl1 O5' 103.1(14) . .
O3 Cl1 O5' 157.5(10) . .
O9 Cl2 O7 123.5(7) . .
O9 Cl2 O8 98.4(6) . .
O7 Cl2 O8 103.5(7) . .
O9 Cl2 O10 113.5(6) . .
O7 Cl2 O10 104.8(5) . .
O8 Cl2 O10 112.5(8) . .
C3 S1 C8 100.85(16) . .
C13 S2 C18 101.09(14) . .
C21 O1 Cd1 148.1(3) . .
C24 O2 Cd1 134.0(3) . .
C1 N1 C5 117.4(3) . .
C1 N1 Cd1 122.7(2) . .
C5 N1 Cd1 119.4(2) . .
C10 N2 C6 117.5(3) . .
C10 N2 Cd1 123.4(3) . 1_655
C6 N2 Cd1 118.5(2) . 1_655
C15 N3 C11 116.6(3) . .
C15 N3 Cd1 125.1(2) . .
C11 N3 Cd1 118.2(2) . .
C20 N4 C16 117.3(3) . .
C20 N4 Cd1 123.0(2) . 1_455
C16 N4 Cd1 118.9(2) . 1_455
C24 N5 C26 121.1(4) . .
C24 N5 C25 121.2(5) . .
C26 N5 C25 117.6(4) . .
C21 N6 C22 118.9(5) . .
C21 N6 C23 122.6(6) . .
C22 N6 C23 118.4(6) . .
N1 C1 C2 123.4(3) . .
C1 C2 C3 118.2(3) . .
C4 C3 C2 119.0(3) . .
C4 C3 S1 122.5(3) . .
C2 C3 S1 118.4(3) . .
C5 C4 C3 118.9(3) . .
N1 C5 C4 123.0(3) . .
N2 C6 C7 122.7(4) . .
C6 C7 C8 119.2(4) . .
C9 C8 C7 118.8(3) . .
C9 C8 S1 120.7(3) . .
C7 C8 S1 120.5(3) . .
C8 C9 C10 118.5(4) . .
N2 C10 C9 123.2(4) . .
N3 C11 C12 123.8(3) . .
C11 C12 C13 118.7(3) . .
C14 C13 C12 118.1(3) . .
C14 C13 S2 119.6(3) . .
C12 C13 S2 122.2(2) . .
C15 C14 C13 118.8(3) . .
N3 C15 C14 124.0(3) . .
N4 C16 C17 122.6(3) . .
C16 C17 C18 119.2(3) . .
C19 C18 C17 118.4(3) . .
C19 C18 S2 120.0(3) . .
C17 C18 S2 121.5(3) . .
C18 C19 C20 119.1(3) . .
N4 C20 C19 123.4(3) . .
O1 C21 N6 126.2(5) . .
O2 C24 N5 124.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.314(3) .
Cd1 N1 2.318(3) .
Cd1 N4 2.332(3) 1_655
Cd1 N3 2.333(3) .
Cd1 O2 2.338(3) .
Cd1 N2 2.347(3) 1_455
Cl1 O3' 1.240(15) .
Cl1 O6' 1.256(17) .
Cl1 O5 1.329(12) .
Cl1 O4' 1.35(3) .
Cl1 O6 1.361(14) .
Cl1 O4 1.38(2) .
Cl1 O3 1.552(11) .
Cl1 O5' 1.63(2) .
Cl2 O9 1.249(6) .
Cl2 O7 1.299(5) .
Cl2 O8 1.377(10) .
Cl2 O10 1.383(6) .
S1 C3 1.763(3) .
S1 C8 1.775(3) .
S2 C13 1.765(3) .
S2 C18 1.770(3) .
O1 C21 1.213(5) .
O2 C24 1.242(5) .
N1 C1 1.336(5) .
N1 C5 1.337(4) .
N2 C10 1.321(5) .
N2 C6 1.341(5) .
N2 Cd1 2.347(3) 1_655
N3 C15 1.330(4) .
N3 C11 1.343(4) .
N4 C20 1.329(5) .
N4 C16 1.339(4) .
N4 Cd1 2.332(3) 1_455
N5 C24 1.306(5) .
N5 C26 1.451(6) .
N5 C25 1.451(6) .
N6 C21 1.289(6) .
N6 C22 1.441(9) .
N6 C23 1.447(7) .
C1 C2 1.374(5) .
C2 C3 1.378(5) .
C3 C4 1.377(5) .
C4 C5 1.367(5) .
C6 C7 1.364(5) .
C7 C8 1.374(6) .
C8 C9 1.369(6) .
C9 C10 1.383(6) .
C11 C12 1.365(5) .
C12 C13 1.392(5) .
C13 C14 1.382(4) .
C14 C15 1.373(5) .
C16 C17 1.372(5) .
C17 C18 1.380(5) .
C18 C19 1.365(5) .
C19 C20 1.370(5) .
