<i>catena</i>-Poly[[aqua(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ~3~-thiosulfato-κ^3^<i>S</i>:<i>S</i>:<i>O</i>]
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 61 (2005) m494–m496; doi:10.1107/S0108270105025151

data_2015181
_publ_section_title
<i>catena</i>-Poly[[aqua(3,4,7,8-tetramethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m~3~-thiosulfato-\k^3^<i>S</i>:<i>S</i>:<i>O</i>]
_journal_coeditor_code           OB1239
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m494
_journal_page_last               m496
_journal_paper_doi               10.1107/S0108270105025151
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (S2 O3) (C16 H16 N2) (H2 O)]'
_chemical_formula_moiety         'C16 H18 Cd N2 O4 S2'
_chemical_formula_sum            'C16 H18 Cd N2 O4 S2'
_chemical_formula_weight         478.84
_chemical_name_systematic
;
catena-Poly[[aqua(3,4,7,8-tetramethyl-1,10-phenanthroline-
\k^2^N,N')cadmium(II)]-\m~3~-thiosulfato-\k^3^S:S:O]
;
_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                 105.615(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.086(2)
_cell_length_b                   21.846(5)
_cell_length_c                   7.2000(15)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      47.44
_cell_measurement_theta_min      5.33
_cell_volume                     1679.4(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_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      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker 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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[SADABS (Sheldrick, 1996) in SAINT-NT (Bruker, 2000)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2868
_reflns_number_total             3818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015181
_cod_database_fobs_code          2015181