#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/99/2209961.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_2209961
loop_
_publ_author_name
'Liang-Jun Zhang'
'Bing-Xin Liu'
'Hang-Qun Ge'
'Duan-Jun Xu'
_publ_section_title
;catena-Poly[[[bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ²N,N')cadmium(II)]-μ-terephthalato-κ²O:O']
 monohydrate]
;
_journal_coeditor_code           NG2049
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1944
_journal_page_last               m1945
_journal_paper_doi               10.1107/S1600536806028121
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C6 H6 N4 S2)2] , H2 O'
_chemical_formula_moiety         'C20 H16 Cd N8 O4 S4 , H2 O'
_chemical_formula_sum            'C20 H18 Cd N8 O5 S4'
_chemical_formula_weight         691.06
_chemical_name_systematic
;catena-Poly[[[bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ²N,N')cadmium(II)]-μ-
terephthalato-κ²O:O']
 monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.714(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4657(14)
_cell_length_b                   16.749(3)
_cell_length_c                   17.181(3)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      2.4
_cell_volume                     2667.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and ω'
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6709
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.98
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.046
_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)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                1755
_reflns_number_total             2359
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2049.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209961
_cod_database_fobs_code          2209961
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_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_refinement_flags
_atom_site_occupancy
Cd Cd 0.5000 0.57839(3) 0.2500 0.0315(2) Uani d S 1
N N1 0.3738(4) 0.5464(3) 0.3522(2) 0.0360(10) Uani d . 1
N N2 0.1907(5) 0.6434(3) 0.3466(3) 0.0544(13) Uani d . 1
H H2A 0.2133 0.6628 0.3037 0.050 Uiso d R 1
H H2B 0.1024 0.6588 0.3508 0.050 Uiso d R 1
N N3 0.6339(4) 0.4804(3) 0.3357(2) 0.0373(11) Uani d . 1
N N4 0.8564(5) 0.4684(3) 0.2965(3) 0.0535(13) Uani d . 1
H H4A 0.9304 0.4388 0.3033 0.050 Uiso d R 1
H H4B 0.8678 0.5189 0.3001 0.050 Uiso d R 1
O O1 0.6595(4) 0.6791(2) 0.29369(19) 0.0405(9) Uani d . 1
O O2 0.8835(4) 0.6381(2) 0.3454(2) 0.0527(11) Uani d . 1
S S1 0.18941(17) 0.51355(12) 0.43969(9) 0.0631(5) Uani d . 1
S S2 0.75036(19) 0.34167(11) 0.36213(13) 0.0797(6) Uani d . 1
C C1 0.4148(6) 0.4742(3) 0.3896(3) 0.0460(15) Uani d . 1
C C2 0.3296(6) 0.4483(4) 0.4383(4) 0.0631(18) Uani d . 1
H H2 0.3446 0.4012 0.4675 0.076 Uiso calc R 1
C C3 0.2547(5) 0.5739(4) 0.3725(3) 0.0409(13) Uani d . 1
C C4 0.5436(6) 0.4346(4) 0.3726(3) 0.0501(15) Uani d . 1
C C5 0.5883(7) 0.3600(4) 0.3898(5) 0.077(2) Uani d . 1
H H5 0.5384 0.3226 0.4137 0.092 Uiso calc R 1
C C6 0.7483(6) 0.4396(3) 0.3281(3) 0.0467(15) Uani d . 1
C C7 0.7590(5) 0.7127(3) 0.4279(3) 0.0340(12) Uani d . 1
C C8 0.8780(5) 0.7154(3) 0.4902(3) 0.0397(13) Uani d . 1
H H8 0.9643 0.6920 0.4842 0.048 Uiso calc R 1
C C9 0.6303(5) 0.7476(3) 0.4387(3) 0.0369(13) Uani d . 1
H H9 0.5492 0.7459 0.3978 0.044 Uiso calc R 1
C C10 0.7692(6) 0.6734(3) 0.3503(3) 0.0378(13) Uani d . 1
O O1W 0.5000 0.8252(3) 0.2500 0.0496(14) Uani d S 1
H H1W 0.5664 0.7886 0.2722 0.074 Uiso d R 1
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 0.0000 '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'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 0.0000 '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
O1 Cd O1 . 2_655 84.95(18) y
O1 Cd N1 . 2_655 90.66(13) y
O1 Cd N1 2_655 2_655 108.73(13) ?
O1 Cd N1 . . 108.73(13) y
O1 Cd N1 2_655 . 90.66(13) ?
N1 Cd N1 2_655 . 153.9(2) y
O1 Cd N3 . 2_655 160.27(13) y
O1 Cd N3 2_655 2_655 94.13(13) ?
N1 Cd N3 2_655 2_655 70.92(14) ?
N1 Cd N3 . 2_655 90.98(14) y
O1 Cd N3 . . 94.13(13) y
O1 Cd N3 2_655 . 160.27(13) ?
N1 Cd N3 2_655 . 90.98(14) ?
N1 Cd N3 . . 70.92(14) y
N3 Cd N3 2_655 . 93.2(2) y
C3 N1 C1 . . 110.6(4) ?
C3 N1 Cd . . 134.2(3) ?
C1 N1 Cd . . 113.8(3) ?
C3 N2 H2A . . 115.6 ?
C3 N2 H2B . . 126.1 ?
H2A N2 H2B . . 110.8 ?
C6 N3 C4 . . 110.8(5) ?
C6 N3 Cd . . 130.0(4) ?
C4 N3 Cd . . 111.1(3) ?
C6 N4 H4A . . 114.3 ?
C6 N4 H4B . . 115.0 ?
H4A N4 H4B . . 118.8 ?
H1W O1W H1W . 2655 94.74 ?
C10 O1 Cd . . 125.3(3) ?
C2 S1 C3 . . 88.9(3) ?
C5 S2 C6 . . 88.6(3) ?
C2 C1 N1 . . 115.1(5) ?
C2 C1 C4 . . 127.2(5) ?
N1 C1 C4 . . 117.8(5) ?
C1 C2 S1 . . 111.3(5) ?
C1 C2 H2 . . 124.3 ?
S1 C2 H2 . . 124.3 ?
N1 C3 N2 . . 124.2(5) ?
N1 C3 S1 . . 114.1(4) ?
N2 C3 S1 . . 121.7(4) ?
C5 C4 N3 . . 114.8(5) ?
C5 C4 C1 . . 128.2(5) ?
N3 C4 C1 . . 116.9(5) ?
C4 C5 S2 . . 111.5(5) ?
C4 C5 H5 . . 124.2 ?
S2 C5 H5 . . 124.2 ?
N3 C6 N4 . . 124.6(5) ?
N3 C6 S2 . . 114.3(4) ?
N4 C6 S2 . . 121.2(4) ?
C8 C7 C9 . . 118.5(4) ?
C8 C7 C10 . . 120.6(5) ?
C9 C7 C10 . . 121.0(4) ?
C9 C8 C7 7_666 . 120.8(5) ?
C9 C8 H8 7_666 . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C7 7_666 . 120.8(4) ?
C8 C9 H9 7_666 . 119.6 ?
C7 C9 H9 . . 119.6 ?
O2 C10 O1 . . 124.5(5) ?
O2 C10 C7 . . 118.5(5) ?
O1 C10 C7 . . 117.0(5) ?
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
Cd O1 . 2.286(3) y
Cd O1 2_655 2.286(3) ?
Cd N1 2_655 2.376(4) ?
Cd N1 . 2.376(4) y
Cd N3 2_655 2.389(4) ?
Cd N3 . 2.389(4) y
N1 C3 . 1.329(6) ?
N1 C1 . 1.387(6) ?
N2 C3 . 1.345(7) ?
N2 H2A . 0.8711 ?
N2 H2B . 0.8919 ?
N3 C6 . 1.310(6) ?
N3 C4 . 1.393(6) ?
N4 C6 . 1.341(7) ?
N4 H4A . 0.8469 ?
N4 H4B . 0.8538 ?
O1 C10 . 1.273(6) ?
O2 C10 . 1.251(6) ?
S1 C2 . 1.723(6) ?
S1 C3 . 1.739(5) ?
S2 C5 . 1.723(6) ?
S2 C6 . 1.741(6) ?
C1 C2 . 1.347(7) ?
C1 C4 . 1.469(7) ?
C2 H2 . 0.9300 ?
C4 C5 . 1.333(8) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.388(6) ?
C7 C9 . 1.397(6) ?
C7 C10 . 1.507(7) ?
C8 C9 7_666 1.387(7) ?
C8 H8 . 0.9300 ?
C9 C8 7_666 1.387(7) ?
C9 H9 . 0.9300 ?
O1W H1W . 0.9044 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O1 . 0.90 2.04 2.893(6) 158 y
N2 H2A O1 2_655 0.87 2.27 3.093(6) 158 y
N2 H2B O2 1_455 0.89 2.08 2.905(6) 153 y
N4 H4A O1W 3_545 0.85 2.27 2.946(6) 137 y
N4 H4B O2 . 0.85 2.14 2.960(6) 162 y
