Di-μ~2~-sulfito-κ^8^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''-bis[(2,4,6-tri-2-pyridyl-1,3,5-triazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)cadmium(II)] octahydrate
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 62 (2006) m195–m198; doi:10.1107/S0108270106012078

data_2015300
_publ_section_title
;Di-\m~2~-sulfito-\k^8^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''-bis[(2,4,6-tri-2-pyridyl-1,3,5-triazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)cadmium(II)]
 octahydrate
;
_journal_coeditor_code           FG3013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m195
_journal_page_last               m198
_journal_paper_doi               10.1107/S0108270106012078
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (S O3)2 (C18 H12 N6)2], 8H2 O'
_chemical_formula_moiety         'C36 H24 Cd2 N12 O6 S2, 8H2 O'
_chemical_formula_sum            'C36 H40 Cd2 N12 O14 S2'
_chemical_formula_weight         1153.72
_chemical_name_systematic
;
Di-\m~2~-sulfito-\k^4^O,O':\k^4^O',O''-[2,4,6-tris(2-pyridyl)-
1,3,5-triazine-\k^3^N^2^,N^1^,N^6^]cadmium(II) octahydrate
;
_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                103.902(2)
_cell_angle_beta                 107.988(2)
_cell_angle_gamma                91.639(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5826(12)
_cell_length_b                   10.5117(14)
_cell_length_c                   13.1078(17)
_cell_measurement_temperature    295(2)
_cell_volume                     1085.0(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.893
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0703P)^2^+0.6306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4289
_reflns_number_total             4665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015300