#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/78/2227848.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227848
loop_
_publ_author_name
'Zhang, Shi-Shen'
'Chen, Li-Jiang'
_publ_section_title
;
 Poly[[μ₂-1,2-bis(1H-imidazol-1-ylmethyl)benzene-κ²N³:N^3'^](μ₂-terephthalato-κ²O¹:O⁴)zinc(II)]
;
_journal_coeditor_code           NG5050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1456
_journal_paper_doi               10.1107/S1600536810042406
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C14 H14 N4)]'
_chemical_formula_moiety         'C22 H18 N4 O4 Zn'
_chemical_formula_sum            'C22 H18 N4 O4 Zn'
_chemical_formula_weight         467.79
_chemical_name_systematic
;
Poly[[μ₂-1,2-bis(1H-imidazol-1-ylmethyl)benzene-
κ²N³:N^3'^](μ₂-terephthalato-
κ²O¹:O⁴)zinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.073(4)
_cell_angle_beta                 102.748(4)
_cell_angle_gamma                112.974(4)
_cell_formula_units_Z            2
_cell_length_a                   10.132(3)
_cell_length_b                   10.179(3)
_cell_length_c                   11.169(3)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.94
_cell_volume                     995.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       'φ 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7505
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0419
_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/[σ²(Fo²)+(0.0482P)²+0.0138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3140
_reflns_number_total             3674
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5050.cif
_cod_data_source_block           I
_cod_database_code               2227848
_cod_database_fobs_code          2227848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.72744(4) 0.03060(3) -0.12258(3) 0.03123(13) Uani d . 1 . .
O O1 0.8199(2) -0.0226(2) -0.24812(18) 0.0371(5) Uani d . 1 . .
O O2 0.9037(2) 0.2104(2) -0.2633(2) 0.0458(6) Uani d . 1 . .
O O3 0.5956(2) -0.1577(2) -0.0977(2) 0.0459(6) Uani d . 1 . .
O O4 0.8048(3) -0.1373(2) 0.0314(3) 0.0560(6) Uani d . 1 . .
N N1 0.5722(3) 0.0954(3) -0.2066(2) 0.0348(6) Uani d . 1 . .
N N2 0.8687(3) 0.1981(2) 0.0314(2) 0.0337(6) Uani d . 1 . .
N N6 1.0855(3) 0.3509(3) 0.1741(2) 0.0360(6) Uani d . 1 . .
N N9 0.4735(3) 0.2181(3) -0.3094(2) 0.0376(6) Uani d . 1 . .
C C1 0.9907(4) 0.1328(4) -0.4772(3) 0.0455(8) Uani d . 1 . .
H H1 0.9858 0.2230 -0.4625 0.073(12) Uiso d R 1 . .
C C4 0.8876(3) 0.0814(3) -0.2957(3) 0.0314(6) Uani d . 1 . .
C C6 0.9462(3) 0.0392(3) -0.4010(3) 0.0319(7) Uani d . 1 . .
C C9 0.9965(3) 0.2102(3) 0.1035(3) 0.0360(7) Uani d . 1 . .
H H9 1.0222 0.1322 0.1055 0.045(9) Uiso d R 1 . .
C C10 0.6685(4) -0.2048(3) -0.0265(3) 0.0382(7) Uani d . 1 . .
C C11 0.8774(4) 0.3382(3) 0.0577(3) 0.0446(8) Uani d . 1 . .
H H11 0.8025 0.3636 0.0203 0.052(10) Uiso d R 1 . .
C C13 1.2799(3) 0.5047(3) 0.3833(3) 0.0356(7) Uani d . 1 . .
C C18 1.4214(3) 0.6254(3) 0.4431(3) 0.0394(7) Uani d . 1 . .
C C20 0.5801(3) -0.3584(3) -0.0123(3) 0.0382(7) Uani d . 1 . .
C C22 1.3428(5) 0.6714(4) 0.6276(3) 0.0633(11) Uani d . 1 . .
H H22 1.3647 0.7271 0.7097 0.067(11) Uiso d R 1 . .
C C23 1.1735(4) 0.4697(3) 0.4470(3) 0.0420(8) Uani d . 1 . .
H H23 1.0795 0.3895 0.4065 0.035(8) Uiso d R 1 . .
C C26 0.5945(3) 0.1929(3) -0.2730(3) 0.0389(7) Uani d . 1 . .
H H26 0.6833 0.2390 -0.2922 0.030(7) Uiso d R 1 . .
C C27 0.4285(3) 0.0549(3) -0.2007(3) 0.0407(7) Uani d . 1 . .
H H27 0.3809 -0.0136 -0.1596 0.047(9) Uiso d R 1 . .
C C28 0.6533(4) -0.4224(3) 0.0621(3) 0.0443(8) Uani d . 1 . .
H H28 0.7563 -0.3708 0.1043 0.050(10) Uiso d R 1 . .
C C31 0.9565(4) -0.0932(3) -0.4253(3) 0.0436(8) Uani d . 1 . .
H H31 0.9278 -0.1572 -0.3750 0.063(11) Uiso d R 1 . .
C C32 0.4269(4) -0.4382(3) -0.0747(3) 0.0442(8) Uani d . 1 . .
H H32 0.3775 -0.3967 -0.1252 0.058(10) Uiso d R 1 . .
C C33 1.2432(3) 0.4081(4) 0.2513(3) 0.0441(8) Uani d . 1 . .
H H33A 1.2660 0.3252 0.2594 0.063(11) Uiso d R 1 . .
H H33B 1.3073 0.4652 0.2071 0.042(9) Uiso d R 1 . .
C C37 1.0093(4) 0.4329(3) 0.1455(3) 0.0443(8) Uani d . 1 . .
H H37 1.0422 0.5339 0.1795 0.038(8) Uiso d R 1 . .
C C38 1.2048(4) 0.5524(4) 0.5688(3) 0.0547(9) Uani d . 1 . .
H H38 1.1325 0.5272 0.6106 0.040(9) Uiso d R 1 . .
C C39 1.4495(4) 0.7073(4) 0.5666(3) 0.0562(10) Uani d . 1 . .
H H39 1.5423 0.7885 0.6075 0.065(11) Uiso d R 1 . .
C C45 0.4583(3) 0.3249(4) -0.3803(3) 0.0490(9) Uani d . 1 . .
H H45A 0.3600 0.2789 -0.4446 0.045(9) Uiso d R 1 . .
H H45B 0.4650 0.4104 -0.3222 0.045(9) Uiso d R 1 . .
C C46 0.3671(4) 0.1301(3) -0.2636(3) 0.0431(8) Uani d . 1 . .
H H46 0.2710 0.1233 -0.2735 0.052(10) 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
O3 Zn1 O1 . . 105.82(9) ?
O3 Zn1 N2 . . 118.54(9) ?
O1 Zn1 N2 . . 115.65(9) ?
O3 Zn1 N1 . . 100.79(10) ?
O1 Zn1 N1 . . 109.17(9) ?
N2 Zn1 N1 . . 105.62(10) ?
C4 O1 Zn1 . . 115.41(18) ?
C10 O3 Zn1 . . 111.8(2) ?
C26 N1 C27 . . 105.7(2) ?
C26 N1 Zn1 . . 125.8(2) ?
C27 N1 Zn1 . . 128.4(2) ?
C9 N2 C11 . . 105.6(2) ?
C9 N2 Zn1 . . 125.44(19) ?
C11 N2 Zn1 . . 126.0(2) ?
C9 N6 C37 . . 107.5(3) ?
C9 N6 C33 . . 125.4(3) ?
C37 N6 C33 . . 126.5(3) ?
C26 N9 C46 . . 106.8(3) ?
C26 N9 C45 . . 127.3(3) ?
C46 N9 C45 . . 125.9(3) ?
C31 C1 C6 2_754 . 120.5(3) ?
C31 C1 H1 2_754 . 119.6 ?
C6 C1 H1 . . 119.9 ?
O2 C4 O1 . . 124.7(3) ?
O2 C4 C6 . . 119.0(2) ?
O1 C4 C6 . . 116.3(2) ?
C31 C6 C1 . . 118.0(3) ?
C31 C6 C4 . . 121.4(3) ?
C1 C6 C4 . . 120.6(3) ?
N2 C9 N6 . . 110.9(3) ?
N2 C9 H9 . . 124.7 ?
N6 C9 H9 . . 124.5 ?
O4 C10 O3 . . 124.9(3) ?
O4 C10 C20 . . 118.8(3) ?
O3 C10 C20 . . 116.2(3) ?
C37 C11 N2 . . 110.1(3) ?
C37 C11 H11 . . 124.9 ?
N2 C11 H11 . . 125.0 ?
C23 C13 C18 . . 119.7(3) ?
C23 C13 C33 . . 119.4(3) ?
C18 C13 C33 . . 120.9(3) ?
C13 C18 C39 . . 118.0(3) ?
C13 C18 C45 . 2_765 123.6(3) ?
C39 C18 C45 . 2_765 118.4(3) ?
C32 C20 C28 . . 118.8(3) ?
C32 C20 C10 . . 120.9(3) ?
C28 C20 C10 . . 120.3(3) ?
C39 C22 C38 . . 120.2(3) ?
C39 C22 H22 . . 119.6 ?
C38 C22 H22 . . 120.1 ?
C38 C23 C13 . . 120.9(3) ?
C38 C23 H23 . . 119.8 ?
C13 C23 H23 . . 119.2 ?
N1 C26 N9 . . 111.6(3) ?
N1 C26 H26 . . 124.3 ?
N9 C26 H26 . . 124.2 ?
C46 C27 N1 . . 109.2(3) ?
C46 C27 H27 . . 125.4 ?
N1 C27 H27 . . 125.3 ?
C32 C28 C20 2_645 . 120.3(3) ?
C32 C28 H28 2_645 . 119.8 ?
C20 C28 H28 . . 120.0 ?
C6 C31 C1 . 2_754 121.5(3) ?
C6 C31 H31 . . 119.3 ?
C1 C31 H31 2_754 . 119.2 ?
C28 C32 C20 2_645 . 121.0(3) ?
C28 C32 H32 2_645 . 119.7 ?
C20 C32 H32 . . 119.3 ?
N6 C33 C13 . . 113.4(3) ?
N6 C33 H33A . . 108.9 ?
C13 C33 H33A . . 108.9 ?
N6 C33 H33B . . 108.8 ?
C13 C33 H33B . . 109.0 ?
H33A C33 H33B . . 107.7 ?
C11 C37 N6 . . 105.9(3) ?
C11 C37 H37 . . 126.8 ?
N6 C37 H37 . . 127.2 ?
C22 C38 C23 . . 119.7(4) ?
C22 C38 H38 . . 120.3 ?
C23 C38 H38 . . 120.0 ?
C22 C39 C18 . . 121.5(3) ?
C22 C39 H39 . . 119.3 ?
C18 C39 H39 . . 119.3 ?
N9 C45 C18 . 2_765 111.3(3) ?
N9 C45 H45A . . 109.3 ?
C18 C45 H45A 2_765 . 109.5 ?
N9 C45 H45B . . 109.4 ?
C18 C45 H45B 2_765 . 109.4 ?
H45A C45 H45B . . 108.0 ?
C27 C46 N9 . . 106.7(3) ?
C27 C46 H46 . . 126.5 ?
N9 C46 H46 . . 126.8 ?
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 O3 . 1.967(2) ?
Zn1 O1 . 1.9680(19) ?
Zn1 N2 . 1.999(2) ?
Zn1 N1 . 2.036(2) ?
O1 C4 . 1.283(3) ?
O2 C4 . 1.240(3) ?
O3 C10 . 1.244(4) ?
O4 C10 . 1.234(4) ?
N1 C26 . 1.310(3) ?
N1 C27 . 1.370(4) ?
N2 C9 . 1.313(4) ?
N2 C11 . 1.373(4) ?
N6 C9 . 1.344(3) ?
N6 C37 . 1.369(4) ?
N6 C33 . 1.464(4) ?
N9 C26 . 1.339(4) ?
N9 C46 . 1.364(4) ?
N9 C45 . 1.478(4) ?
C1 C31 2_754 1.386(4) ?
C1 C6 . 1.387(4) ?
C1 H1 . 0.9289 ?
C4 C6 . 1.506(4) ?
C6 C31 . 1.383(4) ?
C9 H9 . 0.9291 ?
C10 C20 . 1.522(4) ?
C11 C37 . 1.340(4) ?
C11 H11 . 0.9294 ?
C13 C23 . 1.383(4) ?
C13 C18 . 1.398(4) ?
C13 C33 . 1.515(4) ?
C18 C39 . 1.399(5) ?
C18 C45 2_765 1.497(4) ?
C20 C32 . 1.384(4) ?
C20 C28 . 1.393(4) ?
C22 C39 . 1.364(5) ?
C22 C38 . 1.369(5) ?
C22 H22 . 0.9271 ?
C23 C38 . 1.378(4) ?
C23 H23 . 0.9299 ?
C26 H26 . 0.9298 ?
C27 C46 . 1.347(4) ?
C27 H27 . 0.9297 ?
C28 C32 2_645 1.381(4) ?
C28 H28 . 0.9299 ?
C31 C1 2_754 1.386(4) ?
C31 H31 . 0.9294 ?
C32 C28 2_645 1.381(4) ?
C32 H32 . 0.9283 ?
C33 H33A . 0.9696 ?
C33 H33B . 0.9695 ?
C37 H37 . 0.9299 ?
C38 H38 . 0.9292 ?
C39 H39 . 0.9280 ?
C45 C18 2_765 1.497(4) ?
C45 H45A . 0.9699 ?
C45 H45B . 0.9696 ?
C46 H46 . 0.9284 ?
