Ethylenediammonium tetraaquadisulfatocadmate
Rekik, Walid; Naïli, Houcine; Mhiri, Tahar; Bataille, Thierry; Acta Crystallographica Section E 67 (2011) m1176–m1177; doi:10.1107/S1600536811030005

data_2231479
_publ_section_title
;
 Ethylenediammonium tetraaquadisulfatocadmate
;
_journal_coeditor_code           GO2021
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1176
_journal_page_last               m1177
_journal_paper_doi               10.1107/S1600536811030005
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C2 H10 N2) [Cd (S O4)2 (H2 O)4]'
_chemical_formula_moiety         'C2 H10 N2 2+, H8 Cd O12 S2 2-'
_chemical_formula_sum            'C2 H18 Cd N2 O12 S2'
_chemical_formula_weight         438.70
_chemical_name_systematic
;
Ethylenediammonium tetraaquadisulfatocadmate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.013(2)
_cell_angle_beta                 71.7310(10)
_cell_angle_gamma                78.0430(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9114(2)
_cell_length_b                   7.3056(2)
_cell_length_c                   7.36290(10)
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.20
_cell_measurement_theta_min      2.93
_cell_volume                     336.388(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8732
_diffrn_reflns_theta_full        42.20
_diffrn_reflns_theta_max         42.20
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.88516
_exptl_absorpt_correction_T_min  0.81744
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.491
_refine_ls_extinction_coef       0.242(7)
_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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0105P)^2^+0.0726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                4352
_reflns_number_total             4684
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2021.cif
_cod_data_source_block           I
_cod_original_cell_volume        336.388(14)
_cod_database_code               2231479
_cod_database_fobs_code          2231479