#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207854.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_2207854
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Gao, Shan'
'Huo, Li-Hua'
'Zhao, Hui'
_publ_section_title
catena-Poly[[aquadiimidazolecadmium(II)]-μ-thiophene-2,5-dicarboxylato]
_journal_coeditor_code           RN6072
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m87
_journal_page_last               m89
_journal_paper_doi               10.1107/S1600536805040341
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C6 H2 O4 S) (C3 H4 N2)2 (H2 O)]'
_chemical_formula_moiety         'C12 H12 Cd N4 O5 S'
_chemical_formula_sum            'C12 H12 Cd N4 O5 S'
_chemical_formula_weight         436.72
_chemical_name_systematic
;
catena-Poly[[aquadiimidazolecadmium(II)]-μ-thiophene-2,5-dicarboxylato]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.71(3)
_cell_angle_beta                 101.57(3)
_cell_angle_gamma                108.43(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7486(15)
_cell_length_b                   10.577(2)
_cell_length_c                   10.947(2)
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     789.1(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1524
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7628
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0414
_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)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2125
_reflns_number_total             3564
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rn6072.cif
_cod_data_source_block           I
_cod_database_code               2207854
_cod_database_fobs_code          2207854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
Cd1 0.21550(8) 0.13174(6) 0.24203(6) 0.0330(2) Uani d . 1 Cd
S1 0.1860(3) 0.6113(2) 0.2039(2) 0.0362(5) Uani d . 1 S
O1W -0.1113(9) 0.0124(6) 0.1333(6) 0.0416(14) Uani d D 1 O
O1 0.2263(11) 0.2568(7) 0.0406(10) 0.083(3) Uani d . 1 O
O2 0.1526(9) 0.3269(7) 0.2207(9) 0.060(2) Uani d . 1 O
O3 0.2784(9) 0.9456(6) 0.0900(6) 0.0452(15) Uani d . 1 O
O4 0.1993(9) 0.9063(7) 0.2621(7) 0.0503(16) Uani d . 1 O
N1 0.1869(10) 0.1785(9) 0.4484(8) 0.0499(19) Uani d . 1 N
N2 0.0766(13) 0.1798(8) 0.6174(8) 0.051(2) Uani d . 1 N
N3 0.5332(9) 0.2600(8) 0.3021(8) 0.0432(17) Uani d . 1 N
N4 0.8273(10) 0.3311(9) 0.2983(9) 0.054(2) Uani d . 1 N
C1 0.1985(12) 0.3449(10) 0.1212(14) 0.060(3) Uani d . 1 C
C10 0.6629(12) 0.2187(10) 0.2620(10) 0.045(2) Uani d . 1 C
C11 0.6190(15) 0.4018(11) 0.3577(11) 0.064(3) Uani d . 1 C
C12 0.8015(14) 0.4472(11) 0.3620(11) 0.060(3) Uani d . 1 C
C2 0.2286(11) 0.4832(9) 0.0998(9) 0.040(2) Uani d . 1 C
C3 0.2954(12) 0.5263(9) 0.0019(9) 0.044(2) Uani d . 1 C
C4 0.3111(12) 0.6694(8) 0.0178(8) 0.0352(18) Uani d . 1 C
C5 0.2550(10) 0.7282(8) 0.1211(7) 0.0293(16) Uani d . 1 C
C6 0.2438(11) 0.8691(8) 0.1598(8) 0.0332(17) Uani d . 1 C
C7 0.0363(13) 0.1639(10) 0.4944(10) 0.048(2) Uani d . 1 C
C8 0.3338(14) 0.2176(14) 0.5630(10) 0.069(3) Uani d . 1 C
C9 0.2646(16) 0.2170(13) 0.6624(10) 0.063(3) Uani d . 1 C
H10 0.6433 0.1268 0.2162 0.053 Uiso calc R 1 H
H11 0.5581 0.4599 0.3889 0.077 Uiso calc R 1 H
H12 0.8920 0.5387 0.4004 0.072 Uiso calc R 1 H
H14 -0.0026 0.1686 0.6627 0.061 Uiso calc R 1 H
H15 0.9317 0.3296 0.2835 0.065 Uiso calc R 1 H
H1W1 -0.142(14) 0.049(8) 0.075(6) 0.062 Uiso d D 1 H
H1W2 -0.132(14) -0.073(3) 0.096(7) 0.062 Uiso d D 1 H
H3 0.3255 0.4714 -0.0639 0.053 Uiso calc R 1 H
H4 0.3555 0.7179 -0.0374 0.042 Uiso calc R 1 H
H7 -0.0854 0.1441 0.4419 0.057 Uiso calc R 1 H
H8 0.4618 0.2406 0.5683 0.082 Uiso calc R 1 H
H9 0.3344 0.2389 0.7495 0.076 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 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'
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'
Cd Cd -0.8075 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
N3 Cd1 O1 . . 80.4(3) yes
O1W Cd1 O1 . . 86.1(3) yes
O2 Cd1 O1 . . 49.1(3) yes
O1 Cd1 O3 . 1_545 84.4(3) yes
O1 Cd1 O4 . 1_545 136.0(2) yes
O1 CD1 N1 . . 139.2(2) yes
N1 Cd1 N3 . . 96.3(3) yes
N1 Cd1 O2 . . 90.5(3) yes
N3 Cd1 O2 . . 90.2(2) yes
N1 Cd1 O1W . . 95.8(2) yes
N3 Cd1 O1W . . 166.2(2) yes
O2 Cd1 O1W . . 83.2(2) yes
N1 Cd1 O4 . 1_545 84.6(3) yes
N3 Cd1 O4 . 1_545 103.5(2) yes
O2 Cd1 O4 . 1_545 165.8(2) yes
O1W Cd1 O4 . 1_545 84.1(2) yes
N1 Cd1 O3 . 1_545 136.3(2) yes
N3 Cd1 O3 . 1_545 86.4(2) yes
O2 Cd1 O3 . 1_545 133.2(2) yes
O1W Cd1 O3 . 1_545 89.3(2) yes
O4 Cd1 O3 1_545 1_545 52.7(2) yes
Cd1 O1W H1W1 . . 108(7) no
Cd1 O1W H1W2 . . 108(7) no
O1 C1 C2 . . 117.1(12) no
O1 C1 O2 . . 124.2(9) no
O2 C1 C2 . . 118.7(10) no
O3 C6 C5 . . 119.4(8) no
O3 C6 O4 . . 122.4(8) no
O4 C6 C5 . . 118.3(7) no
N1 C7 H7 . . 123.3 no
N1 C8 H8 . . 125.2 no
N2 C7 H7 . . 123.3 no
N2 C7 N1 . . 113.4(9) no
N2 C9 H9 . . 125.9 no
N3 C10 H10 . . 125.5 no
N3 C10 N4 . . 109.0(9) no
N3 C11 H11 . . 124.4 no
N4 C10 H10 . . 125.5 no
N4 C12 H12 . . 127.5 no
C1 C2 S1 . . 120.7(8) no
C1 O2 Cd1 . . 104.5(6) no
C2 C3 C4 . . 109.7(8) no
C2 C3 H3 . . 125.2 no
C2 S1 C5 . . 92.8(4) no
C3 C2 C1 . . 126.7(9) no
C3 C2 S1 . . 112.6(6) no
C3 C4 H4 . . 122.7 no
C4 C3 H3 . . 125.2 no
C4 C5 C6 . . 128.1(7) no
C4 C5 S1 . . 110.4(6) no
C5 C4 C3 . . 114.6(8) no
C5 C4 H4 . . 122.7 no
C6 C5 S1 . . 121.4(6) no
C6 O3 Cd1 . 1_565 90.4(5) no
C6 O4 Cd1 . 1_565 94.5(5) no
C7 N1 C8 . . 101.7(8) no
C7 N1 Cd1 . . 132.8(7) no
C7 N2 C9 . . 107.0(8) no
C7 N2 H14 . . 126.5 no
C8 C9 H9 . . 125.9 no
C8 C9 N2 . . 108.2(9) no
C8 N1 Cd1 . . 125.1(7) no
C9 C8 H8 . . 125.2 no
C9 C8 N1 . . 109.5(9) no
C9 N2 H14 . . 126.5 no
C10 N3 C11 . . 105.6(8) no
C10 N3 Cd1 . . 126.6(7) no
C10 N4 C12 . . 108.8(8) no
C10 N4 H15 . . 125.6 no
C11 C12 H12 . . 127.5 no
C11 C12 N4 . . 105.1(9) no
C11 N3 Cd1 . . 125.9(6) no
C12 C11 H11 . . 124.4 no
C12 C11 N3 . . 111.2(9) no
C12 N4 H15 . . 125.6 no
H1W1 O1W H1W2 . . 109(7) 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 O1W . 2.341(6) yes
Cd1 O1 . 2.829(6) yes
Cd1 O2 . 2.318(6) yes
Cd1 O3 1_545 2.503(6) yes
Cd1 O4 1_545 2.413(6) yes
Cd1 N1 . 2.267(8) yes
Cd1 N3 . 2.269(7) yes
O1 C1 . 1.227(14) yes
O2 C1 . 1.249(14) yes
O3 C6 . 1.244(9) yes
O4 C6 . 1.248(10) yes
S1 C2 . 1.716(10) no
S1 C5 . 1.716(7) no
O1W H1W1 . 0.85(7) no
O1W H1W2 . 0.85(6) no
O3 Cd1 1_565 2.503(6) no
O4 Cd1 1_565 2.413(6) no
N1 C7 . 1.340(11) no
N1 C8 . 1.387(12) no
N2 C7 . 1.277(12) no
N2 C9 . 1.333(13) no
N2 H14 . 0.8600 no
N3 C10 . 1.326(11) no
N3 C11 . 1.355(12) no
N4 C10 . 1.346(12) no
N4 C12 . 1.356(13) no
N4 H15 . 0.8600 no
C1 C2 . 1.489(12) no
C2 C3 . 1.390(13) no
C3 C4 . 1.444(12) no
C3 H3 . 0.9300 no
C4 C5 . 1.374(11) no
C4 H4 . 0.9300 no
C5 C6 . 1.485(11) no
C7 H7 . 0.9300 no
C8 C9 . 1.306(14) no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 C12 . 1.329(14) no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no
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 H1W1 O3 2_565 0.85(7) 1.93(4) 2.732(8) 157(8) yes
O1W H1W2 O1 2 0.85(6) 1.96(3) 2.770(10) 160(7) yes
N2 H14 O4 2_566 0.86 1.92 2.758(10) 165 yes
N4 H15 O2 1_655 0.86 1.97 2.826(10) 171 yes
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
C1 C2 C3 C4 . -177.8(7) no
C10 N3 C11 C12 . -4.8(13) no
C10 N4 C12 C11 . -2.3(12) no
C11 N3 C10 N4 . 3.2(11) no
C12 N4 C10 N3 . -0.6(11) no
C2 C3 C4 C5 . -1.1(10) no
C2 S1 C5 C4 . -0.8(6) no
C2 S1 C5 C6 . 177.1(6) no
C3 C4 C5 C6 . -176.5(7) no
C3 C4 C5 S1 . 1.2(9) no
C4 C5 C6 O3 . 4.1(12) no
C4 C5 C6 O4 . -176.0(8) no
C5 S1 C2 C1 . 178.6(6) no
C5 S1 C2 C3 . 0.1(6) no
C7 N1 C8 C9 . 2.9(13) no
C7 N2 C9 C8 . -2.4(13) no
C8 N1 C7 N2 . -4.6(12) no
C9 N2 C7 N1 . 4.6(11) no
Cd1 N1 C7 N2 . 168.7(7) no
Cd1 N1 C8 C9 . -171.1(8) no
Cd1 N3 C10 N4 . 168.3(6) no
Cd1 N3 C11 C12 . -170.1(8) no
Cd1 O2 C1 C2 . -163.0(6) no
Cd1 O2 C1 O1 . 14.8(11) no
Cd1 O3 C6 C5 1_565 179.6(6) no
Cd1 O3 C6 O4 1_565 -0.3(8) no
Cd1 O4 C6 C5 1_565 -179.6(6) no
Cd1 O4 C6 O3 1_565 0.3(8) no
N1 C8 C9 N2 . -0.4(14) no
N1 Cd1 N3 C10 . 132.2(8) no
N1 Cd1 N3 C11 . -65.6(9) no
N1 Cd1 O2 C1 . 166.5(6) no
N3 C11 C12 N4 . 4.4(14) no
N3 Cd1 N1 C7 . 164.2(9) no
N3 Cd1 N1 C8 . -23.8(9) no
N3 Cd1 O2 C1 . 70.2(6) no
O1 C1 C2 C3 . -3.9(13) no
O1 C1 C2 S1 . 177.9(7) no
O1W Cd1 N1 C7 . -9.2(9) no
O1W Cd1 N1 C8 . 162.7(9) no
O1W Cd1 N3 C10 . -76.2(13) no
O1W Cd1 N3 C11 . 86.0(14) no
O1W Cd1 O2 C1 . -97.7(6) no
O2 C1 C2 C3 . 174.1(8) no
O2 C1 C2 S1 . -4.2(11) no
O2 Cd1 N1 C7 . 74.0(9) no
O2 Cd1 N1 C8 . -114.1(9) no
O2 Cd1 N3 C10 . -137.3(8) no
O2 Cd1 N3 C11 . 24.9(9) no
O3 Cd1 N1 C7 1_545 -104.3(9) no
O3 Cd1 N1 C8 1_545 67.6(10) no
O3 Cd1 N3 C10 1_545 -4.0(8) no
O3 Cd1 N3 C11 1_545 158.2(9) no
O3 Cd1 O2 C1 1_545 -15.1(7) no
O4 Cd1 N1 C7 1_545 -92.7(9) no
O4 Cd1 N1 C8 1_545 79.2(9) no
O4 Cd1 N3 C10 1_545 46.2(8) no
O4 Cd1 N3 C11 1_545 -151.6(8) no
O4 Cd1 O2 C1 1_545 -123.9(10) no
S1 C2 C3 C4 . 0.5(9) no
S1 C5 C6 O3 . -173.4(6) no
S1 C5 C6 O4 . 6.5(10) no
