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_2014715
_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 H10 N2) (H2 O)]'
_chemical_formula_moiety         'C12 H10 N2 O7 S2 Zn2'
_chemical_formula_sum            'C12 H10 N2 O7 S2 Zn2'
_chemical_formula_weight         489.08
_chemical_name_systematic
;poly[[aqua(1,10-phenanthroline-\k^2^N,N')zinc(II)]-\m~3~-sulfito-\k^2^O:O':O''-
zinc(II)-\m~3~-sulfito-\k^3^O:O:O']
;
_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                80.98(3)
_cell_angle_beta                 80.39(3)
_cell_angle_gamma                75.55(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0271(16)
_cell_length_b                   9.4817(19)
_cell_length_c                   10.286(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.99
_cell_measurement_theta_min      10.23
_cell_volume                     742.0(3)
_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  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC6'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3847
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.039P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1976
_reflns_number_total             2926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1207.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               2014715