Bis[(acetato-κ^2^<i>O</i>,<i>O</i>')bis(4,4'-dimethyl-2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')zinc(II)] trithionate pentahydrate
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 61 (2005) m289–m291; doi:10.1107/S0108270105012515

data_2014808
_publ_section_title
;Bis[(acetato-\k^2^<i>O</i>,<i>O</i>')bis(4,4'-dimethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
 trithionate pentahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m289
_journal_page_last               m291
_journal_paper_doi               10.1107/S0108270105012515
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Zn (C12 H12 N2)2(C2 H3 O2)]2 (S3 O6), 5H2 O'
_chemical_formula_moiety         '2C26 H27 N4 O2 Zn, O6 S3, 5H2 O'
_chemical_formula_sum            'C52 H64 N8 O15 S3 Zn2'
_chemical_formula_weight         1268.04
_chemical_name_systematic
;
Bis[(acetato-\k^2^O,O')bis(4,4'-dimethyl-2,2'-bipyridyl-\k^2^N,N')zinc(II)]
trithionate pentahydrate
;
_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                73.043(2)
_cell_angle_beta                 70.943(2)
_cell_angle_gamma                85.260(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7456(11)
_cell_length_b                   11.2370(12)
_cell_length_c                   14.5676(16)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      4.02
_cell_volume                     1442.2(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10738
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6282
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4707
_reflns_number_total             6282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1836.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014808