Variation in the Coordination Mode of Arenedisulfonates: Syntheses and Structural Characterization of Mononuclear and Dinuclear Cadmium(II) Arenedisulfonate Complexes with Two- to Zero-Dimensional Architectures
Cai-Hong Chen; Jiwen Cai; Cheng-Zhu Liao; Xiao-Long Feng; Xiao-Ming Chen; Seik Weng Ng; Inorganic Chemistry 41 (2002) 4967–4974; doi:10.1021/ic020102l

data_4318513
_publ_section_title
;
 Variation in the Coordination Mode of Arenedisulfonates: Syntheses and
 Structural Characterization of Mononuclear and Dinuclear Cadmium(II)
 Arenedisulfonate Complexes with Two- to Zero-Dimensional Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4967
_journal_page_last               4974
_journal_paper_doi               10.1021/ic020102l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'Cd2 C48 H46 N8 O21 S4, 2(H2 O1)'
_chemical_formula_sum            'C24 H25 Cd N4 O11.5 S2'
_chemical_formula_weight         730.00
_chemical_name_common            {[Cd2(inia)4(H2O)3(peds)2].2H2O}n
_chemical_name_systematic
;
triaquo-tetra(isonicotinamide)-bis(4,4'-penyletherdisulfonate)-dicadmium(II) 
dihydrate
;
_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                66.000(9)
_cell_angle_beta                 84.437(10)
_cell_angle_gamma                76.130(9)
_cell_formula_units_Z            4
_cell_length_a                   12.970(7)
_cell_length_b                   15.006(8)
_cell_length_c                   16.528(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2853(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18327
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+2.2475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                9335
_reflns_number_total             12035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020102l_6.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C24 H25 Cd N4 O11.50 S2'
_cod_database_code               4318513