<i>catena</i>-Poly[[bis(2-hydroxy-2-phenylacetato-κ^2^<i>O</i>^1^,<i>O</i>^2^)zinc(II)]-μ-1,2-di-4-pyridylethane-κ^2^<i>N</i>:<i>N</i>']
Yu, Seung Man; Shin, Dong Hoon; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 65 (2009) m1045–m1046; doi:10.1107/S1600536809030281

data_2223045
_publ_section_title
<i>catena</i>-Poly[[bis(2-hydroxy-2-phenylacetato-\k^2^<i>O</i>^1^,<i>O</i>^2^)zinc(II)]-\m-1,2-di-4-pyridylethane-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           DN2478
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1045
_journal_page_last               m1046
_journal_paper_doi               10.1107/S1600536809030281
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C8 H6 O3)2 (C12 H12 N2)]'
_chemical_formula_moiety         'C28 H26 N2 O6 Zn'
_chemical_formula_sum            'C28 H26 N2 O6 Zn'
_chemical_formula_weight         551.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(2-hydroxy-2-phenylacetato-
\k^2^<i>O</i>^1^,<i>O</i>^2^)zinc(II)]-
\m-1,2-di-4-pyridylethane-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   11.1360(6)
_cell_length_b                   11.1360(6)
_cell_length_c                   33.110(3)
_cell_measurement_reflns_used    1751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.20
_cell_volume                     3555.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 CCD'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17715
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack (1983), 870 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0321
_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^)+(0.016P)^2^+1.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                2045
_reflns_number_total             2347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2478.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               2223045
_cod_database_fobs_code          2223045