Bis(benzylammonium) tetraaqua[bis(sulfato)cadmate(II)]
Amini, Mostafa M.; Mohammadnezhad, Gholamhossein Sh.; Khavasi, Hamid Reza; Acta Crystallographica Section E 63 (2007) m2516–m2516; doi:10.1107/S1600536807043504

data_2215683
_publ_section_title
;
 Bis(benzylammonium) tetraaqua[bis(sulfato)cadmate(II)]
;
_journal_coeditor_code           WM2138
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2516
_journal_page_last               m2516
_journal_paper_doi               10.1107/S1600536807043504
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C7 H10 N)2 [Cd (S O4)2 (H2 O)4]'
_chemical_formula_moiety         '2C7 H10 N+, Cd H8 O12 S 2-'
_chemical_formula_sum            'C14 H28 Cd N2 O12 S2'
_chemical_formula_weight         592.93
_chemical_name_systematic
;
 Bis(benzylammonium) tetraaqua[bis(sulfato)cadmate(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.246(18)
_cell_angle_beta                 80.320(18)
_cell_angle_gamma                76.302(18)
_cell_formula_units_Z            1
_cell_length_a                   6.6361(14)
_cell_length_b                   8.1378(18)
_cell_length_c                   11.087(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.59
_cell_volume                     569.5(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5164
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '[X-RED and X-SHAPE (Stoe & Cie, 2005)]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.2838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                2498
_reflns_number_total             2502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2138.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H28 Cd1 N2 O12 S2'
_cod_database_code               2215683
_cod_database_fobs_code          2215683