<i>catena</i>-Poly[[aqua(1<i>H</i>-imidazole-κ<i>N</i>)cadmium(II)]-μ-thiodiacetato-κ^4^<i>O</i>,<i>S</i>,<i>O</i>':<i>O</i>'']
Tian-Tian Pan; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m2674–m2676; doi:10.1107/S1600536805037608

data_2207654
_publ_section_title
<i>catena</i>-Poly[[aqua(1<i>H</i>-imidazole-\k<i>N</i>)cadmium(II)]-\m-thiodiacetato-\k^4^<i>O</i>,<i>S</i>,<i>O</i>':<i>O</i>'']
_journal_coeditor_code           SJ6162
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2674
_journal_page_last               m2676
_journal_paper_doi               10.1107/S1600536805037608
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C4 H4 O4 S) (C3 H4 N2) (H2 O)]'
_chemical_formula_moiety         'C7 H10 Cd N2 O5 S'
_chemical_formula_sum            'C7 H10 Cd N2 O5 S'
_chemical_formula_weight         346.63
_chemical_name_systematic
;
catena-Poly[[aqua(1H-imidazole-\kN)cadmium(II)]-
\m-thiodiacetato-\k^4^O,S,O':O'']
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.928(5)
_cell_length_b                   8.326(3)
_cell_length_c                   8.830(3)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1097.5(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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 <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(3)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details 'Flack (1983), 1050 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.019
_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/[\s^2^(Fo^2^)+(0.0288P)^2^+0.1379P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.045
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                2329
_reflns_number_total             2388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6162.cif
_cod_data_source_block           I
_cod_database_code               2207654
_cod_database_fobs_code          2207654