<i>catena</i>-Poly[[[(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')zinc(II)]-μ~3~-(5-hydroxyisophthalato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')] monohydrate]
Li, Xiao-Feng; An, Yan; Yin, Yan-Sheng; Acta Crystallographica Section E 63 (2007) m3117–m3118; doi:10.1107/S1600536807059880

data_2216581
_publ_contact_author_address
;
Institute of Marine Materials and Engineering
Shanghai Maritime University
Shanghai 200135
People's Republic of China
;
_publ_contact_author_email       lxf_shmtu@yahoo.com.cn
_publ_contact_author_name        'Yin, Yan-Sheng'
_publ_section_title
;<i>catena</i>-Poly[[[(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')zinc(II)]-\m~3~-(5-hydroxyisophthalato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')]
 monohydrate]
;
_journal_coeditor_code           HY2097
_journal_date_accepted           2007-11-16
_journal_date_recd_electronic    2007-10-24
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3117
_journal_page_last               m3118
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807059880
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H4 O5) (C10 H8 N2)] , H2 O'
_chemical_formula_moiety         'C18 H14 N2 O6 Zn'
_chemical_formula_sum            'C18 H14 N2 O6 Zn'
_chemical_formula_weight         419.68
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridyl-\k^2^N,N')zinc(II)]-\m~3~-
(5-hydroxyisophthalato-\k^4^O,O':O'':O''') monohydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.650(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.777(2)
_cell_length_b                   10.9763(16)
_cell_length_c                   17.981(3)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.47
_cell_volume                     1683.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_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_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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    0.0504
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5111
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7196
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0632P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2902
_reflns_number_total             3880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2097.cif
_cod_data_source_block           I
_cod_original_cell_volume        1683.4(5)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2216581
_cod_database_fobs_code          2216581