#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/53/2015338.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_2015338
loop_
_publ_author_name
'Zhang, Qi-Wei'
'Wen, Yi-Hang'
'Feng, Yun-Long'
_publ_section_title
Poly[(μ₂-1,3-di-4-pyridylpropane-κ²N:N')(μ₃-glutarato-κ³O:O':O'')dizinc(II)]
_journal_coeditor_code           AV3006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m255
_journal_page_last               m257
_journal_paper_doi               10.1107/S0108270106016726
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C5 H6 O4)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C23 H26 N2 O8 Zn2'
_chemical_formula_sum            'C23 H26 N2 O8 Zn2'
_chemical_formula_weight         589.24
_chemical_name_systematic
;
Poly[(μ₃glutarato-κ³O:O':O'')(μ₂-1,3-di-4-pyridylpropane-
κ²N:N')dizinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.838(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5886(15)
_cell_length_b                   14.0238(19)
_cell_length_c                   17.135(2)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.48
_cell_volume                     2435.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'π and 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3817
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  .851
_exptl_absorpt_correction_T_min  .785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_gt           0.0487
_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/[σ²(Fo²)+(0.061P)²+8.7107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                1619
_reflns_number_total             2158
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015338
_cod_database_fobs_code          2015338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.00251(5) 0.25747(4) -0.14543(3) 0.0326(2) Uani d . 1
O O1 0.0732(3) 0.3855(2) -0.1373(2) 0.0467(9) Uani d . 1
O O2 -0.1140(4) 0.4060(3) -0.1111(3) 0.0552(11) Uani d . 1
O O3 -0.3333(4) 0.7122(3) -0.2865(2) 0.0507(10) Uani d . 1
O O4 -0.3454(3) 0.6850(3) -0.1617(2) 0.0427(9) Uani d . 1
N N1 0.0017(4) 0.1888(3) -0.0407(2) 0.0323(9) Uani d . 1
C C1 -0.0110(5) 0.4383(3) -0.1180(3) 0.0328(11) Uani d . 1
C C2 0.0286(5) 0.5415(3) -0.0999(3) 0.0380(12) Uani d . 1
H H2A 0.0800 0.5616 -0.1355 0.046 Uiso calc R 1
H H2B 0.0847 0.5463 -0.0442 0.046 Uiso calc R 1
C C3 -0.0879(5) 0.6091(4) -0.1110(3) 0.0405(13) Uani d . 1
H H3A -0.1467 0.5839 -0.0818 0.049 Uiso calc R 1
H H3B -0.0557 0.6704 -0.0872 0.049 Uiso calc R 1
C C4 -0.1641(5) 0.6231(4) -0.1994(3) 0.0413(13) Uani d . 1
H H4A -0.1069 0.6549 -0.2262 0.050 Uiso calc R 1
H H4B -0.1844 0.5606 -0.2242 0.050 Uiso calc R 1
C C5 -0.2906(5) 0.6786(3) -0.2170(3) 0.0314(11) Uani d . 1
C C6 -0.1113(5) 0.1770(4) -0.0214(3) 0.0413(13) Uani d . 1
H H6 -0.1887 0.2018 -0.0562 0.050 Uiso calc R 1
C C7 -0.1174(5) 0.1298(4) 0.0477(3) 0.0457(14) Uani d . 1
H H7 -0.1980 0.1233 0.0587 0.055 Uiso calc R 1
C C8 -0.0047(5) 0.0920(3) 0.1009(3) 0.0363(12) Uani d . 1
C C9 0.1119(5) 0.1057(4) 0.0816(3) 0.0408(13) Uani d . 1
H H9 0.1909 0.0831 0.1163 0.049 Uiso calc R 1
C C10 0.1108(5) 0.1528(4) 0.0112(3) 0.0383(12) Uani d . 1
H H10 0.1903 0.1600 -0.0010 0.046 Uiso calc R 1
C C11 -0.0087(6) 0.0381(4) 0.1760(3) 0.0484(14) Uani d . 1
H H11A 0.0639 -0.0070 0.1898 0.058 Uiso calc R 1
H H11B -0.0901 0.0018 0.1636 0.058 Uiso calc R 1
C C12 0.0000 0.1003(5) 0.2500 0.0421(18) Uani d S 1
H H12A 0.0773 0.1409 0.2606 0.051 Uiso d 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
O1 Zn1 O3 . 4_444 128.16(17) yes
O1 Zn1 O4 . 3_545 99.88(14) yes
O3 Zn1 O4 4_444 3_545 113.10(16) ?
O1 Zn1 N1 . . 118.37(17) yes
O3 Zn1 N1 4_444 . 97.82(16) yes
O4 Zn1 N1 3_545 . 95.28(15) yes
O1 Zn1 O2 . . 55.52(13) ?
O3 Zn1 O2 4_444 . 88.98(15) ?
O4 Zn1 O2 3_545 . 154.89(14) ?
N1 Zn1 O2 . . 93.24(14) ?
O1 Zn1 C1 . . 28.25(15) ?
O3 Zn1 C1 4_444 . 109.85(17) ?
O4 Zn1 C1 3_545 . 127.90(15) ?
N1 Zn1 C1 . . 106.76(16) ?
O2 Zn1 C1 . . 27.28(13) ?
C1 O1 Zn1 . . 105.8(3) ?
C1 O2 Zn1 . . 77.1(3) ?
C5 O3 Zn1 . 4_454 136.0(3) ?
C5 O4 Zn1 . 3_455 135.7(3) ?
C6 N1 C10 . . 116.8(4) ?
C6 N1 Zn1 . . 120.4(3) ?
C10 N1 Zn1 . . 122.8(3) ?
O2 C1 O1 . . 121.5(5) ?
O2 C1 C2 . . 122.6(5) ?
O1 C1 C2 . . 115.9(4) ?
O2 C1 Zn1 . . 75.6(3) ?
O1 C1 Zn1 . . 45.9(2) ?
C2 C1 Zn1 . . 161.2(3) ?
C1 C2 C3 . . 113.8(4) ?
C1 C2 H2A . . 108.8 ?
C3 C2 H2A . . 108.8 ?
C1 C2 H2B . . 108.8 ?
C3 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
C4 C3 C2 . . 112.6(4) ?
C4 C3 H3A . . 109.1 ?
C2 C3 H3A . . 109.1 ?
C4 C3 H3B . . 109.1 ?
C2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 107.8 ?
C5 C4 C3 . . 117.1(4) ?
C5 C4 H4A . . 108.0 ?
C3 C4 H4A . . 108.0 ?
C5 C4 H4B . . 108.0 ?
C3 C4 H4B . . 108.0 ?
H4A C4 H4B . . 107.3 ?
O3 C5 O4 . . 125.6(4) ?
O3 C5 C4 . . 116.5(4) ?
O4 C5 C4 . . 117.9(4) ?
N1 C6 C7 . . 122.7(5) ?
N1 C6 H6 . . 118.7 ?
C7 C6 H6 . . 118.7 ?
C8 C7 C6 . . 120.4(5) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 C9 . . 116.8(5) ?
C7 C8 C11 . . 121.7(5) ?
C9 C8 C11 . . 121.6(5) ?
C10 C9 C8 . . 119.8(5) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
N1 C10 C9 . . 123.5(5) ?
N1 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
C8 C11 C12 . . 114.5(4) ?
C8 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
C8 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
C11 C12 C11 . 2 109.9(6) ?
C11 C12 H12A . . 109.7 ?
C11 C12 H12A 2 . 109.7 ?
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 O1 . 1.935(4) yes
Zn1 O3 4_444 1.940(3) yes
Zn1 O4 3_545 1.991(3) yes
Zn1 N1 . 2.039(4) yes
Zn1 O2 . 2.574(4) ?
Zn1 C1 . 2.591(5) ?
O1 C1 . 1.275(6) ?
O2 C1 . 1.218(6) ?
O3 C5 . 1.238(6) ?
O3 Zn1 4_454 1.940(3) ?
O4 C5 . 1.248(6) ?
O4 Zn1 3_455 1.991(3) ?
N1 C6 . 1.341(6) ?
N1 C10 . 1.336(6) ?
C1 C2 . 1.513(7) ?
C2 C3 . 1.523(7) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.509(7) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.502(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C6 C7 . 1.374(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.381(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.381(7) ?
C8 C11 . 1.504(7) ?
C9 C10 . 1.372(7) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.520(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C11 2 1.520(7) ?
C12 H12A . 0.9700 ?
