<i>catena</i>-Poly[[[(2-phenylacetato-κ<i>O</i>)zinc(II)]bis[μ-4,4'-(disulfanediyl)dipyridine-κ^2^<i>N</i>:<i>N</i>']] monohydrate]
Zhang, Jie; Xu, Wei; Acta Crystallographica Section E 66 (2010) m788–m789; doi:10.1107/S1600536810021331

data_2226419
_publ_section_title
;
 <i>catena</i>-Poly[[[(2-phenylacetato-\k<i>O</i>)zinc(II)]bis[\m-4,4'-(disulfanediyl)dipyridine-\k^2^<i>N</i>:<i>N</i>']]
 monohydrate]
;
_journal_coeditor_code           ER2078
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m788
_journal_page_last               m789
_journal_paper_doi               10.1107/S1600536810021331
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H7 O2)2 (C10 H8 N2 S2)2], H2 O'
_chemical_formula_moiety         'C36 H30 N4 O4 S4 Zn, H2 O'
_chemical_formula_sum            'C36 H32 N4 O5 S4 Zn'
_chemical_formula_weight         794.27
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(2-phenylacetato-\k<i>O</i>)zinc(II)]bis[\m-4,4'-
(disulfanediyl)dipyridine-\k^2^<i>N</i>:<i>N</i>']] monohydrate]
;
_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                90.38(3)
_cell_angle_beta                 98.88(3)
_cell_angle_gamma                115.89(3)
_cell_formula_units_Z            2
_cell_length_a                   9.851(2)
_cell_length_b                   11.130(2)
_cell_length_c                   18.319(4)
_cell_measurement_reflns_used    16701
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     1779.1(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.3693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                6036
_reflns_number_total             7859
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            er2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        1779.0(6)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2226419
_cod_database_fobs_code          2226419