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_2013279
_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 (C15 H11 N3)2], 2H2 O'
_chemical_formula_moiety         'C30 H22 N6 O8 S2 Zn2, 2H2 O'
_chemical_formula_sum            'C30 H26 N6 O10 S2 Zn2'
_chemical_formula_weight         825.43
_chemical_name_systematic
;
di-\m-sulfato-\k^2^O:O'-bis[(2,2':6',2''-terpyridine-
\k^3^N^1^,N^1'^,N^1''^)zinc(II)] dihydrate
;
_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                110.34(2)
_cell_angle_beta                 116.59(2)
_cell_angle_gamma                98.83(2)
_cell_formula_units_Z            1
_cell_length_a                   9.700(2)
_cell_length_b                   9.755(2)
_cell_length_c                   10.324(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     761.4(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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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    0.084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4216
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_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    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                2008
_reflns_number_total             2890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1011.cif
_cod_data_source_block           II
_cod_database_code               2013279
_cod_database_fobs_code          2013279