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_4318511
_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         'Cd1 C22 H22 N4 O10 S2, 4(H2 O1)'
_chemical_formula_sum            'C22 H30 Cd N4 O14 S2'
_chemical_formula_weight         751.02
_chemical_name_common            {[Cd(inia)2(H2O)2(2,6nds)].4H2O}n
_chemical_name_systematic
;
diaquo-bis(isonicotinamide)-(2,6'-naphthalenedisulfonate)-cadmium(II) 
tetrahydrate
;
_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                65.739(9)
_cell_angle_beta                 80.303(9)
_cell_angle_gamma                81.160(9)
_cell_formula_units_Z            1
_cell_length_a                   6.823(4)
_cell_length_b                   10.356(6)
_cell_length_c                   11.366(6)
_cell_measurement_temperature    293(2)
_cell_volume                     718.5(7)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4267
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+1.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                2896
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020102l_4.cif
_cod_data_source_block           4
_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_cell_volume        718.6(7)
_cod_database_code               4318511