#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011466.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_2011466
loop_
_publ_author_name
'Zhu, Huai-Gang'
'Yang, Guang'
'Chen, Xiao-Ming'
'Ng, Seik Weng'
_publ_section_title
;catena-Poly[[[bis(N,N'-diphenylthiourea)cadmium(II)]-di-μ-thiocyanato]
 dihydrate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e430
_journal_page_last               e431
_journal_paper_doi               10.1107/S0108270100011902
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd (N C S)2 (C13 H12 N2 S)2], 2H2 O'
_chemical_formula_structural     'Cd (N C S)2 (C13 H12 N2 S)2, 2(H2O)'
_chemical_formula_sum            'C28 H28 Cd N6 O2 S4'
_chemical_formula_weight         721.20
_chemical_name_systematic
;
 catena-Bis(thiocyanato)bis(diphenylthiourea)cadmium(II) dihydrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 89.98(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.643(2)
_cell_length_b                   15.625(8)
_cell_length_c                   17.641(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.0
_cell_volume                     1555.4(12)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Siemens, 1990)'
_computing_data_reduction        'R3m Software'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .917
_diffrn_measured_fraction_theta_max .917
_diffrn_measurement_device_type  'Siemens R3m four-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4131
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  .676
_exptl_absorpt_correction_T_min  .609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via ψ scan (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             732
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         .44
_refine_diff_density_min         -.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0501P)²+0.3895P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                2848
_reflns_number_total             3765
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qd0024.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1555.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011466
_cod_database_fobs_code          2011466
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_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 .5000 .5000 .5000 .03460(10) Uani d S 1 . . Cd
S1 .22420(10) .50856(6) .37042(4) .0477(2) Uani d . 1 . . S
S2 .69070(10) .36619(5) .43860(4) .0377(2) Uani d . 1 . . S
O1w .7507(9) .0194(3) .5304(2) .119(2) Uani d . 1 . . O
N1 -.2007(5) .5787(2) .4231(2) .0470(10) Uani d . 1 . . N
N2 .8030(5) .2088(2) .48290(10) .0390(10) Uani d . 1 . . N
N3 .5688(5) .2840(2) .56530(10) .0420(10) Uani d . 1 . . N
C1 -.0230(5) .5505(2) .4020(2) .0350(10) Uani d . 1 . . C
C2 .6876(5) .2820(2) .4998(2) .0330(10) Uani d . 1 . . C
C3 .9456(5) .1941(2) .4166(2) .0360(10) Uani d . 1 . . C
C4 .8850(6) .1275(2) .3691(2) .0470(10) Uani d . 1 . . C
C5 1.0279(7) .1082(2) .3075(2) .0560(10) Uani d . 1 . . C
C6 1.2267(7) .1555(2) .2932(2) .0540(10) Uani d . 1 . . C
C7 1.2846(6) .2228(2) .3403(2) .0530(10) Uani d . 1 . . C
C8 1.1446(6) .2427(2) .4026(2) .0440(10) Uani d . 1 . . C
C9 .5827(6) .2187(2) .6225(2) .0380(10) Uani d . 1 . . C
C10 .4059(7) .1590(2) .6303(2) .0550(10) Uani d . 1 . . C
C11 .4251(8) .0973(3) .6862(2) .0710(10) Uani d . 1 . . C
C12 .6209(8) .0949(3) .7332(2) .0620(10) Uani d . 1 . . C
C13 .7919(8) .1546(3) .7260(2) .0640(10) Uani d . 1 . . C
C14 .7754(7) .2169(2) .6705(2) .0520(10) Uani d . 1 . . C
H1w1 .6974 -.0235 .5552 .050 Uiso d . 1 . . H
H1w2 .8643 .0401 .5604 .050 Uiso d . 1 . . H
H2 .7901 .1673 .5147 .058 Uiso calc R 1 . . H
H3 .4780 .3272 .5737 .063 Uiso calc R 1 . . H
H4 .7489 .0956 .3784 .070 Uiso calc R 1 . . H
H5 .9882 .0629 .2757 .084 Uiso calc R 1 . . H
H6 1.3227 .1423 .2520 .081 Uiso calc R 1 . . H
H7 1.4190 .2553 .3302 .079 Uiso calc R 1 . . H
H8 1.1844 .2881 .4343 .065 Uiso calc R 1 . . H
H10 .2748 .1600 .5983 .083 Uiso calc R 1 . . H
H11 .3052 .0570 .6923 .106 Uiso calc R 1 . . H
H12 .6347 .0523 .7697 .093 Uiso calc R 1 . . H
H13 .9217 .1539 .7585 .096 Uiso calc R 1 . . H
H14 .8946 .2576 .6656 .078 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -.8075 1.2024 '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
N1 Cd1 N1 1_655 3_566 180.0 yes
N1 Cd1 S2 1_655 3_666 96.40(10) yes
N1 Cd1 S2 3_566 3_666 83.70(10) yes
N1 Cd1 S2 1_655 . 83.70(10) yes
N1 Cd1 S2 3_566 . 96.40(10) yes
S2 Cd1 S2 3_666 . 180.0 yes
N1 Cd1 S1 1_655 . 84.70(10) yes
N1 Cd1 S1 3_566 . 95.30(10) yes
S2 Cd1 S1 3_666 . 94.20(10) yes
S2 Cd1 S1 . . 85.80(10) yes
N1 Cd1 S1 1_655 3_666 95.30(10) yes
N1 Cd1 S1 3_566 3_666 84.70(10) yes
S2 Cd1 S1 3_666 3_666 85.80(10) yes
S2 Cd1 S1 . 3_666 94.20(10) yes
S1 Cd1 S1 . 3_666 180.0 yes
C1 S1 Cd1 . . 102.60(10) no
C2 S2 Cd1 . . 110.80(10) no
C1 N1 Cd1 . 1_455 125.1(2) no
C2 N2 C3 . . 125.8(2) no
C2 N3 C9 . . 124.3(2) no
N1 C1 S1 . . 178.3(3) no
N3 C2 N2 . . 116.9(3) no
N3 C2 S2 . . 122.4(2) no
N2 C2 S2 . . 120.7(2) no
C8 C3 C4 . . 120.6(3) no
C8 C3 N2 . . 120.9(3) no
C4 C3 N2 . . 118.4(3) no
C3 C4 C5 . . 119.7(3) no
C6 C5 C4 . . 120.3(3) no
C5 C6 C7 . . 119.7(3) no
C6 C7 C8 . . 120.8(3) no
C3 C8 C7 . . 118.8(3) no
C10 C9 C14 . . 119.9(3) no
C10 C9 N3 . . 120.8(3) no
C14 C9 N3 . . 119.3(3) no
C9 C10 C11 . . 119.1(4) no
C12 C11 C10 . . 120.6(4) no
C13 C12 C11 . . 119.9(4) no
C12 C13 C14 . . 120.3(4) no
C9 C14 C13 . . 120.2(4) no
H1w1 O1w H1w2 . . 103.6 no
C2 N2 H2 . . 117.1 no
C3 N2 H2 . . 117.1 no
C2 N3 H3 . . 117.9 no
C9 N3 H3 . . 117.9 no
C3 C4 H4 . . 120.1 no
C5 C4 H4 . . 120.1 no
C6 C5 H5 . . 119.9 no
C4 C5 H5 . . 119.9 no
C5 C6 H6 . . 120.1 no
C7 C6 H6 . . 120.1 no
C6 C7 H7 . . 119.6 no
C8 C7 H7 . . 119.6 no
C3 C8 H8 . . 120.6 no
C7 C8 H8 . . 120.6 no
C9 C10 H10 . . 120.4 no
C11 C10 H10 . . 120.4 no
C12 C11 H11 . . 119.7 no
C10 C11 H11 . . 119.7 no
C13 C12 H12 . . 120.1 no
C11 C12 H12 . . 120.1 no
C12 C13 H13 . . 119.8 no
C14 C13 H13 . . 119.8 no
C9 C14 H14 . . 119.9 no
C13 C14 H14 . . 119.9 no
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 N1 1_655 2.491(3) yes
Cd1 N1 3_566 2.491(3) yes
Cd1 S1 . 2.769(2) yes
Cd1 S1 3_666 2.769(2) yes
Cd1 S2 . 2.5890(10) yes
Cd1 S2 3_666 2.5890(10) yes
S1 C1 . 1.639(3) no
S2 C2 . 1.701(3) no
N1 C1 . 1.157(4) no
N2 C2 . 1.349(4) no
N2 C3 . 1.438(4) no
N3 C2 . 1.336(4) no
N3 C9 . 1.438(4) no
C3 C8 . 1.379(4) no
C3 C4 . 1.378(4) no
C4 C5 . 1.387(4) no
C5 C6 . 1.367(5) no
C6 C7 . 1.380(5) no
C7 C8 . 1.388(4) no
C9 C10 . 1.373(5) no
C9 C14 . 1.379(5) no
C10 C11 . 1.385(5) no
C11 C12 . 1.382(6) no
C12 C13 . 1.348(6) no
C13 C14 . 1.383(5) no
O1w H1w1 . .8600 no
O1w H1w2 . .8900 no
N2 H2 . .8600 no
N3 H3 . .8600 no
C4 H4 . .9300 no
C5 H5 . .9300 no
C6 H6 . .9300 no
C7 H7 . .9300 no
C8 H8 . .9300 no
C10 H10 . .9300 no
C11 H11 . .9300 no
C12 H12 . .9300 no
C13 H13 . .9300 no
C14 H14 . .9300 no
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_publ_flag
N2 H2 O1w .86 2.34 3.090(5) 146 no
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
_geom_torsion_publ_flag
N1 Cd1 S1 C1 1_655 -127.00(10) no
N1 Cd1 S1 C1 3_566 53.00(10) no
S2 Cd1 S1 C1 3_666 -31.00(10) no
S2 Cd1 S1 C1 . 149.10(10) no
S1 Cd1 S1 C1 3_666 14E1(10) no
N1 Cd1 S2 C2 1_655 146.30(10) no
N1 Cd1 S2 C2 3_566 -33.70(10) no
S2 Cd1 S2 C2 3_666 -77.3(2) no
S1 Cd1 S2 C2 . -128.50(10) no
S1 Cd1 S2 C2 3_666 51.50(10) no
Cd1 N1 C1 S1 1_455 65(11) no
Cd1 S1 C1 N1 . -138(11) no
C9 N3 C2 N2 . 8.8(5) no
C9 N3 C2 S2 . -172.5(2) no
C3 N2 C2 N3 . -178.3(3) no
C3 N2 C2 S2 . 3.0(4) no
Cd1 S2 C2 N3 . 9.3(3) no
Cd1 S2 C2 N2 . -172.1(2) no
C2 N2 C3 C8 . 61.3(4) no
C2 N2 C3 C4 . -121.8(3) no
C8 C3 C4 C5 . 1.2(5) no
N2 C3 C4 C5 . -175.8(3) no
C3 C4 C5 C6 . -.7(6) no
C4 C5 C6 C7 . -.3(6) no
C5 C6 C7 C8 . .7(6) no
C4 C3 C8 C7 . -.7(5) no
N2 C3 C8 C7 . 176.2(3) no
C6 C7 C8 C3 . -.2(6) no
C2 N3 C9 C10 . -101.9(4) no
C2 N3 C9 C14 . 78.7(4) no
C14 C9 C10 C11 . -.4(5) no
N3 C9 C10 C11 . -179.8(3) no
C9 C10 C11 C12 . -.8(6) no
C10 C11 C12 C13 . 1.8(6) no
C11 C12 C13 C14 . -1.7(6) no
C10 C9 C14 C13 . .6(5) no
N3 C9 C14 C13 . 180.0(3) no
C12 C13 C14 C9 . .5(6) no
