Poly[[tetraaquabis(μ-hydroxyacetato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^)-μ~2~-sulfato-κ^2^<i>O</i>:<i>O</i>'-dicadmium(II)] monohydrate]
Rychlewska, Urszula; Warzajtis, Beata; Dimitrijević, Mirjana Dj.; Draskovic, Nenad S.; Djuran, Miloš I.; Acta Crystallographica Section E 65 (2009) m648–m649; doi:10.1107/S1600536809017255

data_2222013
_publ_section_title
;Poly[[tetraaquabis(\m-hydroxyacetato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^)-\m~2~-sulfato-\k^2^<i>O</i>:<i>O</i>'-dicadmium(II)]
 monohydrate]
;
_journal_coeditor_code           GK2209
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m648
_journal_page_last               m649
_journal_paper_doi               10.1107/S1600536809017255
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd2 (C2 H3 O3)2 (S O4) (H2 O)4] , H2 O'
_chemical_formula_moiety         'C4 H14 Cd2 O14 S , H2 O'
_chemical_formula_sum            'C4 H16 Cd2 O15 S'
_chemical_formula_weight         561.03
_chemical_melting_point          416
_chemical_name_systematic
;
Poly[[tetraaquabis(\m~2~-hydroxyacetato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^)-\m~2~-sulfato-
\k^2^<i>O</i>:<i>O</i>'-dicadmium(II)] 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                 107.528(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5750(3)
_cell_length_b                   8.57770(10)
_cell_length_c                   13.7734(3)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.85
_cell_volume                     1529.34(5)
_computing_cell_refinement       'CrysAlis Red (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis Red (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
XP (Siemens, 1989) and Mercury (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Kuma KM4 CCD \k-geometry'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.00703(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0151
_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^)+(0.0212P)^2^+0.9781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                1602
_reflns_number_total             1710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222013
_cod_database_fobs_code          2222013