Poly[[(4,4'-bipyridine-κ<i>N</i>)[μ~3~-(<i>S</i>)-2-hydroxybutanedioato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^4'^]zinc] dihydrate]
Lu, Yu-Kun; Liu, Jian; Diao, Cheng-Lin; Lü, Ren-Qing; Liu, Yun-Qi; Acta Crystallographica Section E 67 (2011) m1684–m1685; doi:10.1107/S1600536811045788

data_2233003
_publ_section_title
;
 Poly[[(4,4'-bipyridine-\k<i>N</i>)[\m~3~-(<i>S</i>)-2-hydroxybutanedioato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^4'^]zinc]
 dihydrate]
;
_journal_coeditor_code           XU5364
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1684
_journal_page_last               m1685
_journal_paper_doi               10.1107/S1600536811045788
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C4 H4 O5) (C10 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C14 H12 N2 O5 Zn, 2(H2 O)'
_chemical_formula_sum            'C14 H16 N2 O7 Zn'
_chemical_formula_weight         389.66
_chemical_name_systematic
;
Poly[[(4,4'-bipyridine-\k<i>N</i>)[\m~3~-(<i>S</i>)-2-hydroxybutanedioato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^4'^]zinc] dihydrate]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.810(5)
_cell_length_b                   47.447(9)
_cell_length_c                   7.4063(15)
_cell_measurement_reflns_used    14444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     6259(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14679
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.367
_refine_ls_abs_structure_details 'Flack (1983), 1438 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+22.1041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2817
_reflns_number_total             3380
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5364.cif
_cod_data_source_block           I
_cod_database_code               2233003
_cod_database_fobs_code          2233003