Crystal structure of poly[bis(μ~2~-5-hydroxynicotinato-κ^2^<i>N</i>:<i>O</i>^3^)zinc]
Wang, Wen-Bing; Xu, Shan-Shan; Chen, Hong-Ji; Acta Crystallographica Section E 71 (2015) m23–; doi:10.1107/S2056989015000249

data_2240389
_publ_section_title
;
 Crystal structure of
 poly[bis(\m~2~-5-hydroxynicotinato-\k^2^<i>N</i>:<i>O</i>^3^)zinc]
;
_journal_coeditor_code           WM5106
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m23
_journal_paper_doi               10.1107/S2056989015000249
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C6 H4 N1 O3)2]'
_chemical_formula_moiety         'C12 H8 N2 O6 Zn'
_chemical_formula_sum            'C12 H8 N2 O6 Zn'
_chemical_formula_weight         341.57
_chemical_name_systematic
;
Poly[bis(\m~2~-5-hydroxynicotinato-\k^2^<i>N</i>:<i>O</i>^3^)zinc]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.640(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4299(6)
_cell_length_b                   10.5453(7)
_cell_length_c                   12.6914(8)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0860
_cell_measurement_theta_min      2.9470
_cell_volume                     1221.07(14)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7054
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.7227
_exptl_absorpt_correction_T_min  0.4880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0271P)^2^+0.5488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2397
_reflns_number_total             2891
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5106sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240389
_cod_database_fobs_code          2240389