#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/63/2216380.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_2216380
loop_
_publ_author_name
'Rong-Xun Li'
'Shao-Xiang Li'
'Qi-Ye Wu'
'Guang-Ye Liu'
'Fa-Qian Liu'
_publ_section_title
catena-Poly[[bis(1-vinylimidazole-κN³)zinc(II)]-μ-phthalato-κ²O¹:O²]
_journal_coeditor_code           CV2329
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2874
_journal_page_last               m2874
_journal_paper_doi               10.1107/S160053680705355X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C5 H6 N2)2]'
_chemical_formula_moiety         'C18 H16 N4 O4 Zn'
_chemical_formula_sum            'C18 H16 N4 O4 Zn'
_chemical_formula_weight         417.72
_chemical_name_systematic
catena-Poly[[bis(1-vinylimidazole-\kN³)zinc(II)]-μ-phthalato-κ²O¹:O²]
_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                 100.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4110(17)
_cell_length_b                   16.329(3)
_cell_length_c                   14.083(3)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.53
_cell_volume                     1899.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material
'SHELXTL (Sheldrick, 2001) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3729
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.93
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0451
_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)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                2090
_reflns_number_total             3678
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2329.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               2216380
_cod_database_fobs_code          2216380
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 Zn 0.11543(10) 0.21386(5) 0.54220(5) 0.0456(3) Uani d . 1
O O1 0.0879(6) 0.1714(3) 0.2024(3) 0.0524(12) Uani d . 1
O O2 0.2671(6) 0.2117(3) 0.1147(3) 0.0608(14) Uani d . 1
O O3 0.2286(6) 0.1414(3) 0.4655(3) 0.0570(14) Uani d . 1
O O4 0.2799(7) 0.2508(3) 0.3833(3) 0.0567(14) Uani d . 1
N N1 -0.0828(8) 0.2607(4) 0.4605(4) 0.0562(16) Uani d U 1
N N2 -0.2745(10) 0.2885(5) 0.3388(6) 0.087(2) Uani d U 1
N N3 0.0464(7) 0.1306(3) 0.6335(4) 0.0459(13) Uani d U 1
N N4 0.0425(8) 0.0561(4) 0.7615(5) 0.059 Uani d U 1
C C1 0.5666(14) 0.0239(7) 0.2496(8) 0.105 Uani d DU 1
H H1A 0.6262 -0.0093 0.2156 0.125 Uiso calc R 1
C C2 0.4515(10) 0.0729(5) 0.1993(6) 0.068(2) Uani d DU 1
H H2A 0.4353 0.0730 0.1322 0.082 Uiso calc R 1
C C3 0.3591(8) 0.1219(4) 0.2441(4) 0.0469(16) Uani d DU 1
C C4 0.3852(8) 0.1234(4) 0.3456(5) 0.0452(16) Uani d DU 1
C C5 0.5051(10) 0.0725(5) 0.3981(6) 0.064(2) Uani d DU 1
H H5A 0.5227 0.0727 0.4653 0.077 Uiso calc R 1
C C6 0.5999(12) 0.0208(6) 0.3497(7) 0.087(3) Uani d DU 1
H H6A 0.6798 -0.0132 0.3834 0.104 Uiso calc R 1
C C7 0.2259(8) 0.1715(4) 0.1859(4) 0.0422(16) Uani d D 1
C C8 0.2909(8) 0.1767(5) 0.3999(5) 0.0439(16) Uani d . 1
C C9 -0.1283(10) 0.2505(5) 0.3651(6) 0.067(2) Uani d U 1
H H9A -0.0713 0.2229 0.3245 0.080 Uiso calc R 1
C C10 -0.3184(13) 0.3235(7) 0.4126(7) 0.089 Uani d U 1
H H10A -0.4129 0.3530 0.4128 0.107 Uiso calc R 1
C C11 -0.1980(14) 0.3083(7) 0.4892(8) 0.099 Uani d U 1
H H11A -0.1946 0.3275 0.5517 0.119 Uiso calc R 1
C C12 -0.3286(13) 0.2862(6) 0.2280(8) 0.101 Uani d D 1
H H12A -0.2862 0.2467 0.1922 0.121 Uiso calc R 1
C C13 -0.4307(12) 0.3378(7) 0.1850(8) 0.101 Uani d D 1
H H13A -0.4734 0.3774 0.2205 0.121 Uiso calc R 1
H H13B -0.4625 0.3359 0.1181 0.121 Uiso calc R 1
C C14 0.0926(8) 0.1266(4) 0.7271(5) 0.0464(16) Uani d U 1
H H14A 0.1520 0.1669 0.7649 0.056 Uiso calc R 1
C C15 -0.0419(11) 0.0139(6) 0.6833(6) 0.080 Uani d U 1
H H15A -0.0898 -0.0373 0.6848 0.097 Uiso calc R 1
C C16 -0.0421(10) 0.0598(5) 0.6052(6) 0.064 Uani d U 1
H H16A -0.0927 0.0468 0.5425 0.077 Uiso calc R 1
C C17 0.0665(12) 0.0246(7) 0.8540(7) 0.087 Uani d . 1
H H17A 0.0191 -0.0257 0.8626 0.105 Uiso calc R 1
C C18 0.1471(12) 0.0584(6) 0.9271(7) 0.090(3) Uani d . 1
H H18A 0.1964 0.1087 0.9214 0.108 Uiso calc R 1
H H18B 0.1579 0.0333 0.9873 0.108 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
O2 Zn O3 4_566 . 109.4(2)
O2 Zn N1 4_566 . 117.8(3)
O3 Zn N1 . . 110.7(2)
O2 Zn N3 4_566 . 109.3(2)
O3 Zn N3 . . 99.9(2)
N1 Zn N3 . . 108.4(2)
C7 O2 Zn . 4_565 119.0(4)
C8 O3 Zn . . 115.6(4)
C9 N1 C11 . . 106.5(8)
C9 N1 Zn . . 125.7(6)
C11 N1 Zn . . 127.8(6)
C10 N2 C9 . . 111.1(8)
C10 N2 C12 . . 138.3(9)
C9 N2 C12 . . 110.1(9)
C14 N3 C16 . . 106.9(6)
C14 N3 Zn . . 127.4(5)
C16 N3 Zn . . 125.2(5)
C14 N4 C15 . . 106.8(7)
C14 N4 C17 . . 131.2(8)
C15 N4 C17 . . 122.0(8)
C2 C1 C6 . . 122.9(11)
C2 C1 H1A . . 118.6
C6 C1 H1A . . 118.6
C3 C2 C1 . . 121.7(8)
C3 C2 H2A . . 119.2
C1 C2 H2A . . 119.2
C2 C3 C4 . . 119.4(6)
C2 C3 C7 . . 120.1(6)
C4 C3 C7 . . 120.4(6)
C3 C4 C5 . . 118.9(7)
C3 C4 C8 . . 122.5(6)
C5 C4 C8 . . 118.5(6)
C4 C5 C6 . . 120.8(7)
C4 C5 H5A . . 119.6
C6 C5 H5A . . 119.6
C1 C6 C5 . . 116.3(9)
C1 C6 H6A . . 121.8
C5 C6 H6A . . 121.8
O1 C7 O2 . . 123.2(6)
O1 C7 C3 . . 122.2(6)
O2 C7 C3 . . 114.6(6)
O4 C8 O3 . . 123.5(7)
O4 C8 C4 . . 120.5(6)
O3 C8 C4 . . 116.0(6)
N1 C9 N2 . . 106.8(8)
N1 C9 H9A . . 126.6
N2 C9 H9A . . 126.6
N2 C10 C11 . . 105.9(10)
N2 C10 H10A . . 127.0
C11 C10 H10A . . 127.0
C10 C11 N1 . . 109.5(10)
C10 C11 H11A . . 125.3
N1 C11 H11A . . 125.3
C13 C12 N2 . . 120.6(11)
C13 C12 H12A . . 119.7
N2 C12 H12A . . 119.7
C12 C13 H13A . . 120.0
C12 C13 H13B . . 120.0
H13A C13 H13B . . 120.0
N3 C14 N4 . . 110.6(6)
N3 C14 H14A . . 124.7
N4 C14 H14A . . 124.7
C16 C15 N4 . . 107.5(9)
C16 C15 H15A . . 126.3
N4 C15 H15A . . 126.3
C15 C16 N3 . . 108.3(8)
C15 C16 H16A . . 125.9
N3 C16 H16A . . 125.9
C18 C17 N4 . . 124.9(10)
C18 C17 H17A . . 117.5
N4 C17 H17A . . 117.5
C17 C18 H18A . . 120.0
C17 C18 H18B . . 120.0
H18A C18 H18B . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn O2 4_566 1.912(5)
Zn O3 . 1.965(5)
Zn N1 . 1.991(6)
Zn N3 . 2.031(5)
O1 C7 . 1.226(8)
O2 C7 . 1.299(8)
O2 Zn 4_565 1.912(5)
O3 C8 . 1.282(8)
O4 C8 . 1.232(8)
N1 C9 . 1.335(9)
N1 C11 . 1.363(12)
N2 C10 . 1.299(12)
N2 C9 . 1.365(11)
N2 C12 . 1.541(12)
N3 C14 . 1.303(8)
N3 C16 . 1.392(9)
N4 C14 . 1.348(9)
N4 C15 . 1.377(10)
N4 C17 . 1.379(10)
C1 C2 . 1.350(13)
C1 C6 . 1.385(12)
C1 H1A . 0.9300
C2 C3 . 1.351(10)
C2 H2A . 0.9300
C3 C4 . 1.406(8)
C3 C7 . 1.495(7)
C4 C5 . 1.404(9)
C4 C8 . 1.483(9)
C5 C6 . 1.420(11)
C5 H5A . 0.9300
C6 H6A . 0.9300
C9 H9A . 0.9300
C10 C11 . 1.356(14)
C10 H10A . 0.9300
C11 H11A . 0.9300
C12 C13 . 1.272(8)
C12 H12A . 0.9300
C13 H13A . 0.9300
C13 H13B . 0.9300
C14 H14A . 0.9300
C15 C16 . 1.330(11)
C15 H15A . 0.9300
C16 H16A . 0.9300
C17 C18 . 1.250(12)
C17 H17A . 0.9300
C18 H18A . 0.9300
C18 H18B . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9A O1 ? 0.93 2.51 3.435(10) 170 y
C14 H14A O4 4_566 0.93 2.25 3.166(8) 167 y
C18 H18A O4 4_566 0.93 2.49 3.405(11) 169 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
O2 Zn O3 C8 4_566 -64.4(5)
N1 Zn O3 C8 . 67.0(5)
N3 Zn O3 C8 . -179.0(5)
O2 Zn N1 C9 4_566 121.9(6)
O3 Zn N1 C9 . -5.0(7)
N3 Zn N1 C9 . -113.5(7)
O2 Zn N1 C11 4_566 -58.4(8)
O3 Zn N1 C11 . 174.7(7)
N3 Zn N1 C11 . 66.2(8)
O2 Zn N3 C14 4_566 0.9(6)
O3 Zn N3 C14 . 115.7(6)
N1 Zn N3 C14 . -128.6(6)
O2 Zn N3 C16 4_566 -169.2(5)
O3 Zn N3 C16 . -54.5(6)
N1 Zn N3 C16 . 61.3(6)
C6 C1 C2 C3 . -0.8(13)
C1 C2 C3 C4 . 1.3(10)
C1 C2 C3 C7 . -176.2(8)
C2 C3 C4 C5 . -1.1(10)
C7 C3 C4 C5 . 176.3(7)
C2 C3 C4 C8 . 178.8(7)
C7 C3 C4 C8 . -3.7(10)
C3 C4 C5 C6 . 0.5(12)
C8 C4 C5 C6 . -179.4(8)
C2 C1 C6 C5 . 0.2(15)
C4 C5 C6 C1 . -0.1(14)
Zn O2 C7 O1 4_565 8.7(9)
Zn O2 C7 C3 4_565 -173.8(4)
C2 C3 C7 O1 . 129.9(8)
C4 C3 C7 O1 . -47.6(10)
C2 C3 C7 O2 . -47.7(9)
C4 C3 C7 O2 . 134.8(7)
Zn O3 C8 O4 . -1.2(9)
Zn O3 C8 C4 . 176.4(4)
C3 C4 C8 O4 . -52.7(10)
C5 C4 C8 O4 . 127.3(7)
C3 C4 C8 O3 . 129.7(7)
C5 C4 C8 O3 . -50.4(9)
C11 N1 C9 N2 . -3.2(10)
Zn N1 C9 N2 . 176.6(5)
C10 N2 C9 N1 . 2.0(11)
C12 N2 C9 N1 . 175.0(7)
C9 N2 C10 C11 . 0.1(12)
C12 N2 C10 C11 . -169.9(11)
N2 C10 C11 N1 . -2.1(12)
C9 N1 C11 C10 . 3.4(11)
Zn N1 C11 C10 . -176.4(6)
C10 N2 C12 C13 . 12.3(19)
C9 N2 C12 C13 . -157.8(10)
C16 N3 C14 N4 . 1.4(8)
Zn N3 C14 N4 . -170.2(4)
C15 N4 C14 N3 . -0.5(9)
C17 N4 C14 N3 . 177.9(8)
C14 N4 C15 C16 . -0.8(10)
C17 N4 C15 C16 . -179.3(8)
N4 C15 C16 N3 . 1.6(10)
C14 N3 C16 C15 . -1.9(9)
Zn N3 C16 C15 . 169.9(6)
C14 N4 C17 C18 . -1.1(17)
C15 N4 C17 C18 . 177.0(11)
