Hexaaquacadmium(II) bis[4-(2-hydroxybenzylideneamino)benzenesulfonate] dihydrate
Tai, Xi-Shi; Xu, Jun; Feng, Yi-Min; Liang, Zu-Pei; Acta Crystallographica Section E 64 (2008) m694–; doi:10.1107/S1600536808010878

data_2218132
_publ_section_title
;
 Hexaaquacadmium(II) bis[4-(2-hydroxybenzylideneamino)benzenesulfonate]
 dihydrate
;
_journal_coeditor_code           HB2722
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m694
_journal_paper_doi               10.1107/S1600536808010878
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (H2 O)6] (C13 H10 N O4 S)2, 2H2 O'
_chemical_formula_moiety         'Cd H12 O6 2+, 2(C13 H10 N O4 S -), 2(H2 O)'
_chemical_formula_sum            'C26 H36 Cd N2 O16 S2'
_chemical_formula_weight         809.09
_chemical_name_systematic
;Hexaaquacadmium(II) bis[4-(2-hydroxybenzylideneamino)benzenesulfonate]
 dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.226(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.464(2)
_cell_length_b                   6.1488(8)
_cell_length_c                   14.5701(12)
_cell_measurement_reflns_used    4564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.57
_cell_volume                     1652.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7936
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.6281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2447
_reflns_number_total             2904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2722.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218132
_cod_database_fobs_code          2218132