Poly[[pentaaquasulfato-μ~4~-(<i>R</i>,<i>R</i>)-tartrato-dicadmium(II)] trihydrate]
Drzewiecka, Aleksandra; Stepniak, Krystyna; Barcicka, Anna; Koziol, Anna E.; Acta Crystallographica Section C 63 (2007) m346–m348; doi:10.1107/S0108270107027862

data_2016082
_publ_section_title
;
 Poly[[pentaaquasulfato-\m~4~-(<i>R</i>,<i>R</i>)-tartrato-dicadmium(II)]
 trihydrate]
;
_journal_coeditor_code           BG3040
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m346
_journal_page_last               m348
_journal_paper_doi               10.1107/S0108270107027862
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (C4 H4 O6) (S O4) (H2 O)5], 3H2 O'
_chemical_formula_moiety         'C4 H14 Cd2 O15 S, 3 (H2 O)'
_chemical_formula_sum            'C4 H20 Cd2 O18 S'
_chemical_formula_weight         613.06
_chemical_name_systematic
;
Poly[[pentaaquasulfato-\m~4~-(R,R)-tartrato-dicadmium(II)] trihydrate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.365(2)
_cell_length_b                   9.795(3)
_cell_length_c                   20.946(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1716.2(8)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma Diffraction, 2000)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20890
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         36.63
_diffrn_reflns_theta_min         2.85
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.7213
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.050
_refine_ls_abs_structure_details 'Flack (1983), 2201 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                4968
_reflns_number_total             6950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3040.cif
_cod_data_source_block           I
_cod_database_code               2016082
_cod_database_fobs_code          2016082