<i>catena</i>-Poly[[[[bis(pyridin-2-yl-κ<i>N</i>)amine]zinc(II)]-μ~2~-(2<i>E</i>,4<i>E</i>)-hexa-2,4-dienedioato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^] monohydrate]
Lee, Do Nam; Kim, Youngmee; IUCrData 1 (2016) x160636–; doi:10.1107/S2414314616006362

data_1543173
_publ_section_title
;
 <i>catena</i>-Poly[[[[bis(pyridin-2-yl-\k<i>N</i>)amine]zinc(II)]-\m~2~-(2<i>E</i>,4<i>E</i>)-hexa-2,4-dienedioato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^]
 monohydrate]
;
_journal_coeditor_code           LH4006
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160636
_journal_paper_doi               10.1107/S2414314616006362
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C6 H4 O4) (C10 H9 N3)], H2 O'
_chemical_formula_moiety         'C16 H13 N3 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H15 N3 O5 Zn'
_chemical_formula_weight         394.68
_chemical_name_systematic
'<i>catena</i>-Poly[[[[bis(pyridin-2-yl-\k<i>N</i>)amine]zinc(II)]-\m~2~-(2<i>E</i>,4<i>E</i>)-hexa-2,4-dienedioato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.806(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9885(13)
_cell_length_b                   15.430(2)
_cell_length_c                   11.4182(16)
_cell_measurement_reflns_used    2966
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.22
_cell_volume                     1582.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 1997)
;
_computing_data_collection
;
SMART (Bruker, 1997)
;
_computing_data_reduction
;
SAINT (Bruker, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8674
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       rod
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                2391
_reflns_number_total             3089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4006sup1.cif
_cod_data_source_block           I
_cod_database_code               1543173
_shelx_hkl_checksum              21205
_shelx_res_checksum              49478
_shelxl_version_number           .2013
_cod_database_fobs_code 1543173