Diaquabis(ethylenediamine)cadmium(II) bis(4-aminonaphthalene-1-sulfonate) dihydrate
Ming-Tian Li; Cheng-Gang Wang; Xu-Cheng Fu; Acta Crystallographica Section C 62 (2006) m434–m436; doi:10.1107/S0108270106029854

data_2015527
_publ_section_title
;
 Diaquabis(ethylenediamine)cadmium(II)
 bis(4-aminonaphthalene-1-sulfonate) dihydrate
;
_journal_coeditor_code           AV3025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m434
_journal_page_last               m436
_journal_paper_doi               10.1107/S0108270106029854
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cd (C2 H8 N2)2 (H2 O)2] (C10 H8 N O3 S)2, 2H2 O1'
_chemical_formula_moiety         'C4 H20 Cd N4 O2 2+, 2C10 H8 N O3 S -, 2H2 O1'
_chemical_formula_sum            'C24 H40 Cd N6 O10 S2'
_chemical_formula_weight         749.14
_chemical_name_systematic
;
Diaquabis(ethylenediamine)cadmium(II)
bis(4-aminonaphthalene-1-sulfonate) 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                 90.6040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4386(8)
_cell_length_b                   9.8579(7)
_cell_length_c                   12.2872(8)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     1506.55(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17152
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.922
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.5785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3254
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015527
_cod_database_fobs_code          2015527