A new binding mode for thiosulfate in six-coordinate poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-thiosulfato]
M. Enriqueta Díaz de Vivar; Sergio Baggio; Ricardo Baggio; Acta Crystallographica Section C 60 (2004) m495–m497; doi:10.1107/S0108270104019638

data_2014482
_publ_section_title
;A new binding mode for thiosulfate in six-coordinate
 poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m-thiosulfato]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m495
_journal_page_last               m497
_journal_paper_doi               10.1107/S0108270104019638
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (S2 O3) (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cd N2 O3 S2'
_chemical_formula_sum            'C12 H8 Cd N2 O3 S2'
_chemical_formula_weight         404.72
_chemical_name_systematic
;
poly[[(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-thiosulfato]
;
_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                76.58(3)
_cell_angle_beta                 83.52(3)
_cell_angle_gamma                83.50(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4860(13)
_cell_length_b                   9.2530(19)
_cell_length_c                   10.621(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     613.6(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
;
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick,1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'Rigaku AFC-6S diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1913
_reflns_number_total             2853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014482
_cod_database_fobs_code          2014482