#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/75/2217580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217580
loop_
_publ_author_name
'Yu-Mei Dai'
'Jin-Feng Huang'
'Jian-Rong Lin'
'Hui Lin'
'En Tang'
_publ_section_title
Poly[μ₂-benzene-1,3-dicarboxylato-κ²O:O'-μ₂-1,3-di-4-pyridylpropane-κ²N:N'-zinc(II)]
_journal_coeditor_code           LH2583
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m386
_journal_page_last               m386
_journal_paper_doi               10.1107/S1600536808001621
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C13 H14 N2)]'
_chemical_formula_moiety         'C21 H18 N2 O4 Zn'
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.76
_chemical_name_systematic
;
Poly[μ₂-benzene-1,3-dicarboxylato-κ²O:O'-μ₂-1,3-di-4-\
pyridylpropane-κ²N:N'-zinc(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.249(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0418(13)
_cell_length_b                   11.1924(14)
_cell_length_c                   16.8687(17)
_cell_measurement_reflns_used    4994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.16
_cell_volume                     1885.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1997)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14111
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+1.1112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3887
_reflns_number_total             4328
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2583.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_H-M      'P 21/c'
_cod_database_code               2217580
_cod_database_fobs_code          2217580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.21026(3) 1.06213(2) 0.850451(16) 0.03187(11) Uani d . 1
O O1 0.1788(2) 0.88899(17) 0.71665(12) 0.0485(5) Uani d . 1
O O2 0.2385(2) 1.07900(15) 0.74443(11) 0.0405(4) Uani d . 1
O O3 0.2086(3) 1.3428(2) 0.50730(17) 0.0828(9) Uani d . 1
O O4 0.22045(18) 1.27148(16) 0.38941(11) 0.0412(4) Uani d . 1
N N1 0.0122(2) 1.02485(18) 0.81573(13) 0.0346(4) Uani d . 1
N N2 0.3207(2) 0.92958(18) 0.93261(13) 0.0379(5) Uani d . 1
C C1 0.1641(2) 1.0385(2) 0.43263(15) 0.0375(5) Uani d . 1
H H1A 0.1559 1.0490 0.3759 0.045 Uiso calc R 1
C C2 0.1551(2) 0.9102(2) 0.54416(16) 0.0354(5) Uani d . 1
H H2A 0.1387 0.8354 0.5616 0.042 Uiso calc R 1
C C3 -0.0341(3) 0.9129(2) 0.81017(17) 0.0388(5) Uani d . 1
H H3A 0.0255 0.8498 0.8201 0.047 Uiso calc R 1
C C4 -0.4016(3) 0.9562(3) 0.7578(2) 0.0491(7) Uani d . 1
H H4A -0.4054 0.9442 0.8137 0.059 Uiso calc R 1
H H4B -0.4533 1.0272 0.7313 0.059 Uiso calc R 1
C C5 -0.1657(3) 0.8869(2) 0.79050(16) 0.0410(5) Uani d . 1
H H5A -0.1931 0.8078 0.7875 0.049 Uiso calc R 1
C C6 -0.2578(2) 0.9791(2) 0.77504(15) 0.0370(5) Uani d . 1
C C7 0.1420(3) 0.9271(2) 0.45968(17) 0.0407(6) Uani d . 1
H H7A 0.1182 0.8632 0.4207 0.049 Uiso calc R 1
C C8 0.2136(2) 1.1160(2) 0.57552(14) 0.0333(5) Uani d . 1
H H8A 0.2380 1.1798 0.6146 0.040 Uiso calc R 1
C C9 0.1985(2) 1.1341(2) 0.49008(14) 0.0332(5) Uani d . 1
C C10 0.2109(3) 1.2590(2) 0.46194(16) 0.0403(5) Uani d . 1
C C11 0.2035(2) 0.9872(2) 0.69431(14) 0.0322(5) Uani d . 1
C C12 0.4479(2) 0.7383(2) 1.04535(15) 0.0353(5) Uani d . 1
C C13 0.1929(2) 1.0050(2) 0.60318(14) 0.0302(4) Uani d . 1
C C14 0.3843(5) 0.8270(3) 1.0680(2) 0.0765(12) Uani d . 1
H H14A 0.3829 0.8252 1.1227 0.092 Uiso calc R 1
C C15 0.3220(5) 0.9198(3) 1.0112(2) 0.0780(13) Uani d . 1
H H15A 0.2790 0.9782 1.0290 0.094 Uiso calc R 1
C C16 0.3822(3) 0.8432(3) 0.91049(19) 0.0596(9) Uani d . 1
H H16A 0.3829 0.8469 0.8556 0.072 Uiso calc R 1
C C17 0.4451(3) 0.7481(3) 0.96411(18) 0.0575(8) Uani d . 1
H H17A 0.4862 0.6900 0.9446 0.069 Uiso calc R 1
C C18 -0.0769(3) 1.1138(2) 0.79964(17) 0.0413(5) Uani d . 1
H H18A -0.0472 1.1921 0.8027 0.050 Uiso calc R 1
C C19 -0.4686(3) 0.8497(2) 0.69901(16) 0.0424(6) Uani d . 1
H H19A -0.4147 0.7790 0.7231 0.051 Uiso calc R 1
H H19B -0.5554 0.8365 0.6990 0.051 Uiso calc R 1
C C20 0.5127(2) 0.6335(2) 1.10512(16) 0.0393(5) Uani d . 1
H H20A 0.5996 0.6190 1.1055 0.047 Uiso calc R 1
H H20B 0.4582 0.5630 1.0811 0.047 Uiso calc R 1
C C21 -0.2100(3) 1.0941(2) 0.77886(18) 0.0429(6) Uani d . 1
H H21A -0.2682 1.1586 0.7673 0.051 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Zn1 O4 . 4_586 101.92(7) yes
O2 Zn1 N2 . . 114.19(8) yes
O4 Zn1 N2 4_586 . 122.01(8) yes
O2 Zn1 N1 . . 109.01(8) yes
O4 Zn1 N1 4_586 . 100.98(8) yes
N2 Zn1 N1 . . 107.55(8) yes
C11 O2 Zn1 . . 113.99(14) ?
C10 O4 Zn1 . 4_585 114.07(17) ?
C18 N1 C3 . . 117.0(2) ?
C18 N1 Zn1 . . 120.43(17) ?
C3 N1 Zn1 . . 122.55(17) ?
C16 N2 C15 . . 115.7(2) ?
C16 N2 Zn1 . . 124.72(18) ?
C15 N2 Zn1 . . 119.2(2) ?
C9 C1 C7 . . 120.0(2) ?
C9 C1 H1A . . 120.0 ?
C7 C1 H1A . . 120.0 ?
C7 C2 C13 . . 120.1(2) ?
C7 C2 H2A . . 120.0 ?
C13 C2 H2A . . 120.0 ?
N1 C3 C5 . . 123.1(2) ?
N1 C3 H3A . . 118.5 ?
C5 C3 H3A . . 118.5 ?
C19 C4 C6 . . 115.9(2) ?
C19 C4 H4A . . 108.3 ?
C6 C4 H4A . . 108.3 ?
C19 C4 H4B . . 108.3 ?
C6 C4 H4B . . 108.3 ?
H4A C4 H4B . . 107.4 ?
C3 C5 C6 . . 120.0(2) ?
C3 C5 H5A . . 120.0 ?
C6 C5 H5A . . 120.0 ?
C5 C6 C21 . . 116.6(2) ?
C5 C6 C4 . . 122.3(2) ?
C21 C6 C4 . . 121.1(2) ?
C2 C7 C1 . . 120.5(2) ?
C2 C7 H7A . . 119.8 ?
C1 C7 H7A . . 119.8 ?
C9 C8 C13 . . 121.1(2) ?
C9 C8 H8A . . 119.5 ?
C13 C8 H8A . . 119.5 ?
C8 C9 C1 . . 119.2(2) ?
C8 C9 C10 . . 118.4(2) ?
C1 C9 C10 . . 122.2(2) ?
O3 C10 O4 . . 123.3(2) ?
O3 C10 C9 . . 119.3(2) ?
O4 C10 C9 . . 117.4(2) ?
O1 C11 O2 . . 123.9(2) ?
O1 C11 C13 . . 120.0(2) ?
O2 C11 C13 . . 116.04(19) ?
C14 C12 C17 . . 115.5(2) ?
C14 C12 C20 . . 122.2(2) ?
C17 C12 C20 . . 122.3(2) ?
C8 C13 C2 . . 119.1(2) ?
C8 C13 C11 . . 120.8(2) ?
C2 C13 C11 . . 120.0(2) ?
C12 C14 C15 . . 121.2(3) ?
C12 C14 H14A . . 119.4 ?
C15 C14 H14A . . 119.4 ?
N2 C15 C14 . . 123.1(3) ?
N2 C15 H15A . . 118.4 ?
C14 C15 H15A . . 118.4 ?
N2 C16 C17 . . 123.7(2) ?
N2 C16 H16A . . 118.1 ?
C17 C16 H16A . . 118.1 ?
C16 C17 C12 . . 120.8(3) ?
C16 C17 H17A . . 119.6 ?
C12 C17 H17A . . 119.6 ?
N1 C18 C21 . . 122.9(2) ?
N1 C18 H18A . . 118.5 ?
C21 C18 H18A . . 118.5 ?
C20 C19 C4 4_475 . 113.2(2) ?
C20 C19 H19A 4_475 . 108.9 ?
C4 C19 H19A . . 108.9 ?
C20 C19 H19B 4_475 . 108.9 ?
C4 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C12 C20 C19 . 4_676 114.5(2) ?
C12 C20 H20A . . 108.6 ?
C19 C20 H20A 4_676 . 108.6 ?
C12 C20 H20B . . 108.6 ?
C19 C20 H20B 4_676 . 108.6 ?
H20A C20 H20B . . 107.6 ?
C18 C21 C6 . . 120.4(2) ?
C18 C21 H21A . . 119.8 ?
C6 C21 H21A . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2 . 1.9511(17) yes
Zn1 O4 4_586 1.9621(17) yes
Zn1 N2 . 2.041(2) yes
Zn1 N1 . 2.051(2) yes
O1 C11 . 1.230(3) ?
O2 C11 . 1.281(3) ?
O3 C10 . 1.218(3) ?
O4 C10 . 1.279(3) ?
O4 Zn1 4_585 1.9621(17) ?
N1 C18 . 1.343(3) ?
N1 C3 . 1.342(3) ?
N2 C16 . 1.323(4) ?
N2 C15 . 1.324(4) ?
C1 C9 . 1.384(3) ?
C1 C7 . 1.384(4) ?
C1 H1A . 0.9300 ?
C2 C7 . 1.383(3) ?
C2 C13 . 1.392(3) ?
C2 H2A . 0.9300 ?
C3 C5 . 1.376(4) ?
C3 H3A . 0.9300 ?
C4 C19 . 1.524(3) ?
C4 C6 . 1.509(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.393(4) ?
C5 H5A . 0.9300 ?
C6 C21 . 1.383(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.393(3) ?
C8 C13 . 1.381(3) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.501(3) ?
C11 C13 . 1.504(3) ?
C12 C14 . 1.361(4) ?
C12 C17 . 1.362(3) ?
C12 C20 . 1.513(3) ?
C14 C15 . 1.381(4) ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 C17 . 1.377(4) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
C18 C21 . 1.376(4) ?
C18 H18A . 0.9300 ?
C19 C20 4_475 1.519(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C19 4_676 1.519(3) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 H21A . 0.9300 ?
