#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2019598
loop_
_publ_author_name
'Hao, Xiao-Min'
'Chen, Gang'
'Gu, Chang-Sheng'
'Liu, Ji-Wei'
_publ_section_title
;
 A three-dimensional cadmium(II) coordination polymer:
 poly[[[μ-4,4'-(propane-1,3-diyl)dipyridine-κ²N:N](μ-3,3'-thiodipropionato-κ³O,O':O)cadmium(II)]
 monohydrate]
;
_journal_coeditor_code           QS3036
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              712
_journal_page_last               714
_journal_paper_doi               10.1107/S2053229614013011
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C6 H8 O4 S) (C13 H14 N2)], H2 O'
_chemical_formula_moiety         'C19 H22 Cd N2 O4 S, H2 O'
_chemical_formula_sum            'C19 H24 Cd N2 O5 S'
_chemical_formula_weight         504.86
_chemical_name_systematic
;Poly[[[μ-4,4'-(propane-1,3-diyl)dipyridine-κ²N:N](μ-3,3'-thiodipropionato-κ³O,O':O)cadmium(II)]
monohydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 112.7500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1629(6)
_cell_length_b                   16.5904(6)
_cell_length_c                   16.1754(6)
_cell_measurement_reflns_used    15661
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.46
_cell_volume                     4247.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15661
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.527
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0690P)²+5.3667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4664
_reflns_number_total             5270
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3036sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019598.cif.'
_cod_database_code               2019598
_cod_database_fobs_code          2019598
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined by the
following loop, which should always be used as a source of symmetry information
in preference to the above space-group names. They are only intended as
comments.
;
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2.013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.82876(2) 0.36490(2) 0.33409(2) 0.03904(9) Uani d 1
S S1 0.70735(4) 0.04725(4) 0.52458(5) 0.04021(15) Uani d 1
O O1 0.74434(17) 0.25342(15) 0.35829(18) 0.0655(6) Uani d 1
O O2 0.87942(18) 0.25708(16) 0.4360(2) 0.0704(7) Uani d 1
O O3 0.3962(2) 0.0067(3) 0.3083(3) 0.1346(18) Uani d 1
O O4 0.46305(16) -0.09208(16) 0.3880(2) 0.0674(7) Uani d 1
N N1 0.70307(15) 0.42967(14) 0.24962(15) 0.0411(5) Uani d 1
N N2 0.33264(16) 0.79265(14) 0.21114(16) 0.0439(5) Uani d 1
C C1 0.8091(2) 0.22584(17) 0.4186(2) 0.0471(6) Uani d 1
C C2 0.80242(19) 0.15458(18) 0.4751(2) 0.0451(6) Uani d 1
H H2A 0.8441 0.1145 0.4767 0.054 Uiso calc 1
H H2B 0.8160 0.1729 0.5361 0.054 Uiso calc 1
C C3 0.7164(2) 0.11553(19) 0.4410(2) 0.0463(6) Uani d 1
H H3A 0.7077 0.0860 0.3864 0.056 Uiso calc 1
H H3B 0.6731 0.1568 0.4271 0.056 Uiso calc 1
C C4 0.61832(19) -0.01437(18) 0.4574(2) 0.0497(7) Uani d 1
H H4A 0.6346 -0.0461 0.4163 0.060 Uiso calc 1
H H4B 0.6056 -0.0516 0.4968 0.060 Uiso calc 1
C C5 0.53858(19) 0.03222(19) 0.4036(2) 0.0512(7) Uani d 1
H H5A 0.5473 0.0613 0.3559 0.061 Uiso calc 1
H H5B 0.5279 0.0716 0.4423 0.061 Uiso calc 1
C C6 0.4610(2) -0.0225(2) 0.3627(2) 0.0557(8) Uani d 1
C C7 0.6300(2) 0.3896(2) 0.2218(2) 0.0512(7) Uani d 1
H H7A 0.6319 0.3343 0.2313 0.061 Uiso calc 1
C C8 0.5522(2) 0.4251(2) 0.1799(2) 0.0541(7) Uani d 1
H H8A 0.5035 0.3938 0.1616 0.065 Uiso calc 1
C C9 0.54651(19) 0.5056(2) 0.16520(18) 0.0482(7) Uani d 1
C C10 0.6218(2) 0.5486(2) 0.1922(2) 0.0574(8) Uani d 1
H H10A 0.6209 0.6038 0.1820 0.069 Uiso calc 1
C C11 0.6989(2) 0.50891(19) 0.2345(2) 0.0522(7) Uani d 1
H H11A 0.7487 0.5386 0.2527 0.063 Uiso calc 1
C C12 0.4609(2) 0.5476(2) 0.1242(2) 0.0577(8) Uani d 1
H H12A 0.4170 0.5069 0.1057 0.069 Uiso calc 1
H H12B 0.4530 0.5804 0.1699 0.069 Uiso calc 1
C C13 0.4507(3) 0.5995(3) 0.0458(2) 0.0698(11) Uani d 1
H H13A 0.4565 0.5668 -0.0012 0.084 Uiso calc 1
H H13B 0.4951 0.6399 0.0634 0.084 Uiso calc 1
C C14 0.3633(3) 0.6423(2) 0.0087(2) 0.0637(10) Uani d 1
H H14A 0.3586 0.6742 -0.0433 0.076 Uiso calc 1
H H14B 0.3190 0.6019 -0.0105 0.076 Uiso calc 1
C C15 0.3914(2) 0.80817(19) 0.1785(2) 0.0556(7) Uani d 1
H H15A 0.4270 0.8520 0.2017 0.067 Uiso calc 1
C C16 0.4027(3) 0.7630(2) 0.1124(3) 0.0614(8) Uani d 1
H H16A 0.4444 0.7768 0.0916 0.074 Uiso calc 1
C C17 0.3506(2) 0.69625(18) 0.07712(19) 0.0488(7) Uani d 1
C C18 0.2882(2) 0.6823(2) 0.1088(2) 0.0567(8) Uani d 1
H H18A 0.2509 0.6397 0.0861 0.068 Uiso calc 1
C C19 0.2810(2) 0.7311(2) 0.1740(2) 0.0550(7) Uani d 1
H H19A 0.2375 0.7206 0.1934 0.066 Uiso calc 1
O O1W 0.6056(4) 0.1707(4) 0.2203(5) 0.101(3) Uani d 0.5
O O2W 0.4649(9) 0.2508(6) 0.1241(10) 0.145(8) Uani d 0.3
O O3W 0.5478(10) 0.2287(10) 0.0787(9) 0.090(5) Uani d 0.2
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cd1 N1 3 . 131.50(10) y
O4 Cd1 N2 3 3_545 97.49(9) y
N1 Cd1 N2 . 3_545 93.56(8) y
O4 Cd1 O2 3 . 85.64(10) y
N1 Cd1 O2 . . 140.31(9) y
N2 Cd1 O2 3_545 . 94.65(9) y
O4 Cd1 O1 3 . 138.93(10) y
N1 Cd1 O1 . . 88.36(8) y
N2 Cd1 O1 3_545 . 87.85(9) y
O2 Cd1 O1 . . 53.30(9) y
O4 Cd1 S1 3 7_656 91.93(7) y
N1 Cd1 S1 . 7_656 78.65(6) y
N2 Cd1 S1 3_545 7_656 170.39(6) y
O2 Cd1 S1 . 7_656 87.98(8) y
O1 Cd1 S1 . 7_656 86.32(7) y
C4 S1 C3 . . 101.59(15) ?
C4 S1 Cd1 . 7_656 111.09(11) y
C3 S1 Cd1 . 7_656 111.71(11) y
C1 O1 Cd1 . . 89.95(19) y
C1 O2 Cd1 . . 95.4(2) y
C6 O4 Cd1 . 3_445 106.2(2) y
C7 N1 C11 . . 116.9(3) y
C7 N1 Cd1 . . 120.4(2) y
C11 N1 Cd1 . . 122.4(2) y
C15 N2 C19 . . 116.3(3) ?
C15 N2 Cd1 . 3_455 120.8(2) y
C19 N2 Cd1 . 3_455 122.8(2) y
O2 C1 O1 . . 121.2(3) ?
O2 C1 C2 . . 118.6(3) ?
O1 C1 C2 . . 120.2(3) ?
C3 C2 C1 . . 113.8(3) ?
C3 C2 H2A . . 108.8 ?
C1 C2 H2A . . 108.8 ?
C3 C2 H2B . . 108.8 ?
C1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
C2 C3 S1 . . 110.4(2) ?
C2 C3 H3A . . 109.6 ?
S1 C3 H3A . . 109.6 ?
C2 C3 H3B . . 109.6 ?
S1 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C5 C4 S1 . . 114.9(2) ?
C5 C4 H4A . . 108.5 ?
S1 C4 H4A . . 108.5 ?
C5 C4 H4B . . 108.5 ?
S1 C4 H4B . . 108.5 ?
H4A C4 H4B . . 107.5 ?
C4 C5 C6 . . 112.7(3) ?
C4 C5 H5A . . 109.1 ?
C6 C5 H5A . . 109.1 ?
C4 C5 H5B . . 109.1 ?
C6 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
O3 C6 O4 . . 121.2(3) ?
O3 C6 C5 . . 118.3(4) ?
O4 C6 C5 . . 120.5(3) ?
N1 C7 C8 . . 124.1(3) ?
N1 C7 H7A . . 118.0 ?
C8 C7 H7A . . 118.0 ?
C9 C8 C7 . . 120.0(3) ?
C9 C8 H8A . . 120.0 ?
C7 C8 H8A . . 120.0 ?
C8 C9 C10 . . 117.1(3) ?
C8 C9 C12 . . 121.3(3) ?
C10 C9 C12 . . 121.6(3) ?
C9 C10 C11 . . 120.1(3) ?
C9 C10 H10A . . 120.0 ?
C11 C10 H10A . . 120.0 ?
N1 C11 C10 . . 121.8(3) ?
N1 C11 H11A . . 119.1 ?
C10 C11 H11A . . 119.1 ?
C13 C12 C9 . . 114.4(3) ?
C13 C12 H12A . . 108.7 ?
C9 C12 H12A . . 108.7 ?
C13 C12 H12B . . 108.7 ?
C9 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
C12 C13 C14 . . 111.9(3) ?
C12 C13 H13A . . 109.2 ?
C14 C13 H13A . . 109.2 ?
C12 C13 H13B . . 109.2 ?
C14 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C17 C14 C13 . . 112.4(3) ?
C17 C14 H14A . . 109.1 ?
C13 C14 H14A . . 109.1 ?
C17 C14 H14B . . 109.1 ?
C13 C14 H14B . . 109.1 ?
H14A C14 H14B . . 107.9 ?
N2 C15 C16 . . 123.8(3) ?
N2 C15 H15A . . 118.1 ?
C16 C15 H15A . . 118.1 ?
C15 C16 C17 . . 119.2(3) ?
C15 C16 H16A . . 120.4 ?
C17 C16 H16A . . 120.4 ?
C18 C17 C16 . . 116.6(3) ?
C18 C17 C14 . . 122.1(3) ?
C16 C17 C14 . . 121.3(3) ?
C17 C18 C19 . . 120.2(3) ?
C17 C18 H18A . . 119.9 ?
C19 C18 H18A . . 119.9 ?
N2 C19 C18 . . 123.7(3) ?
N2 C19 H19A . . 118.1 ?
C18 C19 H19A . . 118.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O4 3 2.242(2) y
Cd1 N1 . 2.323(2) y
Cd1 N2 3_545 2.345(2) y
Cd1 O2 . 2.358(3) y
Cd1 O1 . 2.472(2) y
Cd1 S1 7_656 2.9717(7) y
S1 C4 . 1.810(3) ?
S1 C3 . 1.816(3) ?
S1 Cd1 7_656 2.9716(7) ?
O1 C1 . 1.248(4) ?
O2 C1 . 1.243(4) ?
O3 C6 . 1.220(5) ?
O4 C6 . 1.221(4) ?
O4 Cd1 3_445 2.242(2) ?
N1 C7 . 1.334(4) ?
N1 C11 . 1.334(4) ?
N2 C15 . 1.332(4) ?
N2 C19 . 1.333(4) ?
N2 Cd1 3_455 2.345(2) ?
C1 C2 . 1.526(4) ?
C2 C3 . 1.508(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.519(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.534(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C7 C8 . 1.375(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.353(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.391(5) ?
C9 C12 . 1.526(4) ?
C10 C11 . 1.397(5) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 C13 . 1.486(5) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.555(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C17 . 1.504(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.379(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.400(5) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.373(5) ?
C18 C19 . 1.373(5) ?
C18 H18A . 0.9300 ?
C19 H19A . 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_site_symmetry_1
_geom_torsion
Cd1 O2 C1 O1 . 4.1(3)
Cd1 O2 C1 C2 . -173.5(2)
Cd1 O1 C1 O2 . -3.9(3)
Cd1 O1 C1 C2 . 173.7(2)
O2 C1 C2 C3 . -173.0(3)
O1 C1 C2 C3 . 9.3(4)
C1 C2 C3 S1 . -167.3(2)
C4 S1 C3 C2 . -161.8(2)
Cd1 S1 C3 C2 7_656 79.7(2)
C3 S1 C4 C5 . -54.9(3)
Cd1 S1 C4 C5 7_656 64.1(3)
S1 C4 C5 C6 . -168.9(2)
Cd1 O4 C6 O3 3_445 -9.3(5)
Cd1 O4 C6 C5 3_445 166.6(3)
C4 C5 C6 O3 . -170.1(4)
C4 C5 C6 O4 . 13.9(5)
C11 N1 C7 C8 . -0.6(5)
Cd1 N1 C7 C8 . 172.9(3)
N1 C7 C8 C9 . -0.5(5)
C7 C8 C9 C10 . 1.5(5)
C7 C8 C9 C12 . -176.1(3)
C8 C9 C10 C11 . -1.6(5)
C12 C9 C10 C11 . 176.1(3)
C7 N1 C11 C10 . 0.5(5)
Cd1 N1 C11 C10 . -172.8(2)
C9 C10 C11 N1 . 0.6(5)
C8 C9 C12 C13 . -128.5(4)
C10 C9 C12 C13 . 53.9(5)
C9 C12 C13 C14 . -178.5(3)
C12 C13 C14 C17 . 60.6(5)
C19 N2 C15 C16 . -2.3(5)
Cd1 N2 C15 C16 3_455 173.4(3)
N2 C15 C16 C17 . -0.6(6)
C15 C16 C17 C18 . 2.8(5)
C15 C16 C17 C14 . -176.6(3)
C13 C14 C17 C18 . -116.6(4)
C13 C14 C17 C16 . 62.7(5)
C16 C17 C18 C19 . -2.0(5)
C14 C17 C18 C19 . 177.3(3)
C15 N2 C19 C18 . 3.2(5)
Cd1 N2 C19 C18 3_455 -172.4(3)
C17 C18 C19 N2 . -1.0(5)
