Two new dimeric cadmium(II) and zinc(II) sulfate complexes with 2,4,6-tris(2-pyridyl)-1,3,5-triazine and 2,2:6',2''-terpyridine
Miguel Harvey; Sergio Baggio; Silvia Russi; Ricardo Baggio; Acta Crystallographica Section C 59 (2003) m171–m174; doi:10.1107/S0108270103006462

data_2013278
_publ_section_title
;
 Two new dimeric cadmium(II) and zinc(II) sulfate complexes with
 2,4,6-tris(2-pyridyl)-1,3,5-triazine and 2,2:6',2''-terpyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m171
_journal_page_last               m174
_journal_paper_doi               10.1107/S0108270103006462
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cd2 (S O4)2 (C16 H12 N6)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C36 H28 Cd2 N12 O10 S2, 4H2 O'
_chemical_formula_sum            'C36 H36 Cd2 N12 O14 S2'
_chemical_formula_weight         1149.68
_chemical_name_systematic
;
di-\m-sulfato-\k^3^O,O':O''-bis{aqua[2,4,6-tris(2-pyridyl)-1,3,5-triazine-
\k^3^N^1^,N^2^,N^6^]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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.36(2)
_cell_angle_beta                 98.79(2)
_cell_angle_gamma                110.45(2)
_cell_formula_units_Z            1
_cell_length_a                   8.870(2)
_cell_length_b                   10.640(2)
_cell_length_c                   12.685(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1054.9(4)
_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  'XP in SHELXTL/PC'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Rigaku AFC-7S'
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.181
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5842
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'(MSC/AFC Diffractometer Control Software; Molecular Structure Corp, 1988)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^))^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1996
_reflns_number_total             4010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1011.cif
_cod_data_source_block           I
_cod_original_cell_volume        1055.0(4)
_cod_database_code               2013278
_cod_database_fobs_code          2013278