Di-μ-sulfito-bis[(4,4'-dimethyl-2,2'-bipyridine)zinc(II)] dihydrate and poly[[aqua(1,10-phenanthroline)zinc(II)]-μ~3~-sulfito-zinc(II)-μ~3~-sulfito]
M. Enriqueta Díaz de Vivar; Sergio Baggio; Muõz, Juan Carlos; Ricardo Baggio; Acta Crystallographica Section C 61 (2005) m30–m33; doi:10.1107/S0108270104029865

data_2014714
_publ_section_title
;Di-\m-sulfito-bis[(4,4'-dimethyl-2,2'-bipyridine)zinc(II)] dihydrate and
 poly[[aqua(1,10-phenanthroline)zinc(II)]-\m~3~-sulfito-zinc(II)-\m~3~-sulfito]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m30
_journal_page_last               m33
_journal_paper_doi               10.1107/S0108270104029865
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (S O3)2 (C12 H12 N2)], 2H2 O'
_chemical_formula_moiety         'C24 H24 N4 O6 S2 Zn2, 2H2 O'
_chemical_formula_sum            'C24 H28 N4 O8 S2 Zn2'
_chemical_formula_weight         695.36
_chemical_name_systematic
;
di-\m-sulfito-\k^3^O,O':O'';\k^3^O:O',O''-bis[(4,4'-dimethyl-2,2'-bipyridine-
\k^2^N,N')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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.233(8)
_cell_angle_beta                 96.932(9)
_cell_angle_gamma                106.746(9)
_cell_formula_units_Z            1
_cell_length_a                   7.534(4)
_cell_length_b                   9.621(5)
_cell_length_c                   11.051(5)
_cell_measurement_reflns_used    273
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      4.02
_cell_volume                     679.4(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      296(2)
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.644
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2037
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.66
_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    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                1623
_reflns_number_total             2037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               2014714