Hexaaquacadmium(II) tetraaquabis(hexamethylenetetramine)cadmium(II) tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
Hongbin Zhou; Mingtian Li; Yu Ding; Shaomin Shi; Acta Crystallographica Section E 61 (2005) m2749–m2751; doi:10.1107/S1600536805038821

data_2207466
_publ_section_title
;
 Hexaaquacadmium(II) tetraaquabis(hexamethylenetetramine)cadmium(II)
 tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
;
_journal_coeditor_code           BV6040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2749
_journal_page_last               m2751
_journal_paper_doi               10.1107/S1600536805038821
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd (C6 H12 N4)2 (H2 O)4] [Cd (H2 O)6] (C10 H8 N O3 S)4, 6H2 O'
_chemical_formula_moiety
'C12 H32 Cd N8 O4 2+, Cd H12 O6 2+, 4C10 H8 N O3 S -, 6H2 O'
_chemical_formula_sum            'C52 H88 Cd2 N12 O28 S4'
_chemical_formula_weight         1682.38
_chemical_name_systematic
;
Hexaaquacadmium(II)
tetraaquabis(hexamethylenetetramine)cadmium(II)]
tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
;
_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                109.4000(10)
_cell_angle_beta                 103.3690(10)
_cell_angle_gamma                90.7380(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5324(9)
_cell_length_b                   13.6579(12)
_cell_length_c                   14.4179(13)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.21
_cell_volume                     1714.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19824
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                6037
_reflns_number_total             7762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               2207466
_cod_database_fobs_code          2207466