#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205186.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_7205186
loop_
_publ_author_name
'Jiang, Kai'
'Ma, Lu-Fang'
'Sun, Xiao-Yuan'
'Wang, Li-Ya'
_publ_section_title
;
 Syntheses, structures and luminescent properties of zinc(ii)
 coordination polymers based on bis(imidazole) and dicarboxylate
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              330
_journal_paper_doi               10.1039/c0ce00190b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C18 H18 N4 O5 Zn'
_chemical_formula_weight         435.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4763(14)
_cell_length_b                   13.2934(11)
_cell_length_c                   17.2155(15)
_cell_measurement_reflns_used    4211
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.30
_cell_volume                     3770.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27180
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0336
_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)+(0.0296P)²+5.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2670
_reflns_number_total             3501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00190B.TXT
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7205186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.290873(19) 0.19056(2) 0.120308(18) 0.02758(11) Uani 1 1 d . . .
O1 O 0.16436(13) 0.05679(17) 0.18260(13) 0.0458(6) Uani 1 1 d . . .
O2 O 0.17914(12) 0.16574(15) 0.08559(13) 0.0377(5) Uani 1 1 d . . .
O3 O -0.05192(13) 0.23654(17) -0.09158(14) 0.0462(6) Uani 1 1 d . . .
O4 O -0.17497(12) 0.20422(15) -0.04589(12) 0.0356(5) Uani 1 1 d . . .
O5 O -0.12818(13) -0.06621(19) 0.14961(15) 0.0540(7) Uani 1 1 d . . .
N1 N 0.29611(14) 0.24386(18) 0.22862(13) 0.0322(6) Uani 1 1 d . . .
N2 N 0.30719(14) 0.34094(19) 0.33077(14) 0.0331(6) Uani 1 1 d . . .
N3 N 0.54856(15) 0.45040(18) 0.40040(16) 0.0401(7) Uani 1 1 d . . .
N4 N 0.64793(14) 0.55984(18) 0.39285(14) 0.0330(6) Uani 1 1 d . . .
C1 C 0.05063(16) 0.0894(2) 0.10137(16) 0.0276(6) Uani 1 1 d . . .
C2 C 0.01838(17) 0.1433(2) 0.04001(17) 0.0288(6) Uani 1 1 d . . .
H2 H 0.0508 0.1884 0.0129 0.035 Uiso 1 1 calc R . .
C3 C -0.06264(16) 0.1302(2) 0.01856(16) 0.0275(6) Uani 1 1 d . . .
C4 C -0.10951(17) 0.0606(2) 0.05755(17) 0.0328(7) Uani 1 1 d . . .
H4 H -0.1636 0.0517 0.0436 0.039 Uiso 1 1 calc R . .
C5 C -0.07675(18) 0.0036(2) 0.11733(17) 0.0339(7) Uani 1 1 d . . .
C6 C 0.00261(17) 0.0191(2) 0.14050(17) 0.0326(7) Uani 1 1 d . . .
H6 H 0.0240 -0.0172 0.1819 0.039 Uiso 1 1 calc R . .
C7 C 0.13739(17) 0.1035(2) 0.12647(18) 0.0318(7) Uani 1 1 d . . .
C8 C -0.09735(18) 0.1943(2) -0.04504(16) 0.0296(6) Uani 1 1 d . . .
C9 C -0.0956(2) -0.1340(3) 0.2044(2) 0.0612(11) Uani 1 1 d . . .
H9A H -0.0488 -0.1666 0.1828 0.092 Uiso 1 1 calc R . .
H9B H -0.1357 -0.1837 0.2174 0.092 Uiso 1 1 calc R . .
H9C H -0.0802 -0.0980 0.2504 0.092 Uiso 1 1 calc R . .
C10 C 0.31040(18) 0.3361(2) 0.25321(18) 0.0342(7) Uani 1 1 d . . .
H10 H 0.3213 0.3905 0.2209 0.041 Uiso 1 1 calc R . .
C11 C 0.2833(2) 0.1887(3) 0.29400(19) 0.0517(10) Uani 1 1 d . . .
H11 H 0.2716 0.1203 0.2948 0.062 Uiso 1 1 calc R . .
C12 C 0.2901(2) 0.2468(3) 0.35699(19) 0.0504(9) Uani 1 1 d . . .
H12 H 0.2843 0.2269 0.4085 0.060 Uiso 1 1 calc R . .
C13 C 0.31793(18) 0.4312(3) 0.3790(2) 0.0427(8) Uani 1 1 d . . .
H13A H 0.3060 0.4141 0.4326 0.051 Uiso 1 1 calc R . .
H13B H 0.2789 0.4816 0.3627 0.051 Uiso 1 1 calc R . .
C14 C 0.4024(2) 0.4764(3) 0.3751(2) 0.0499(9) Uani 1 1 d . . .
H14A H 0.4134 0.4974 0.3221 0.060 Uiso 1 1 calc R . .
H14B H 0.4043 0.5358 0.4078 0.060 Uiso 1 1 calc R . .
C15 C 0.4665(2) 0.4054(3) 0.4002(2) 0.0557(10) Uani 1 1 d . . .
H15A H 0.4539 0.3817 0.4521 0.067 Uiso 1 1 calc R . .
H15B H 0.4663 0.3476 0.3658 0.067 Uiso 1 1 calc R . .
C16 C 0.56913(18) 0.5462(2) 0.3859(2) 0.0413(8) Uani 1 1 d . . .
H16 H 0.5324 0.5965 0.3727 0.050 Uiso 1 1 calc R . .
C17 C 0.67886(19) 0.4671(2) 0.41272(18) 0.0372(7) Uani 1 1 d . . .
H17 H 0.7334 0.4534 0.4218 0.045 Uiso 1 1 calc R . .
C18 C 0.61857(19) 0.3993(2) 0.41696(19) 0.0408(8) Uani 1 1 d . . .
H18 H 0.6234 0.3313 0.4288 0.049 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O4 100.86(9) . 4 ?
O2 Zn1 N1 112.61(10) . . ?
O4 Zn1 N1 109.97(9) 4 . ?
O2 Zn1 N4 106.80(9) . 3_645 ?
O4 Zn1 N4 113.16(9) 4 3_645 ?
N1 Zn1 N4 112.83(10) . 3_645 ?
C7 O2 Zn1 116.30(18) . . ?
C8 O4 Zn1 111.28(18) . 4_455 ?
C5 O5 C9 117.9(2) . . ?
C10 N1 C11 105.2(3) . . ?
C10 N1 Zn1 129.6(2) . . ?
C11 N1 Zn1 125.1(2) . . ?
C10 N2 C12 107.2(3) . . ?
C10 N2 C13 126.8(3) . . ?
C12 N2 C13 126.1(3) . . ?
C16 N3 C18 107.3(3) . . ?
C16 N3 C15 127.9(3) . . ?
C18 N3 C15 124.8(3) . . ?
C16 N4 C17 105.3(3) . . ?
C16 N4 Zn1 126.9(2) . 3_655 ?
C17 N4 Zn1 127.8(2) . 3_655 ?
C2 C1 C6 119.8(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 C7 118.9(3) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C8 121.5(2) . . ?
C2 C3 C8 119.2(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O5 C5 C6 124.5(3) . . ?
O5 C5 C4 115.4(3) . . ?
C6 C5 C4 120.1(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 O2 124.1(3) . . ?
O1 C7 C1 120.3(3) . . ?
O2 C7 C1 115.5(3) . . ?
O3 C8 O4 123.4(3) . . ?
O3 C8 C3 120.1(3) . . ?
O4 C8 C3 116.5(3) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 111.0(3) . . ?
N1 C10 H10 124.5 . . ?
N2 C10 H10 124.5 . . ?
C12 C11 N1 110.4(3) . . ?
C12 C11 H11 124.8 . . ?
N1 C11 H11 124.8 . . ?
C11 C12 N2 106.2(3) . . ?
C11 C12 H12 126.9 . . ?
N2 C12 H12 126.9 . . ?
N2 C13 C14 114.1(3) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 112.8(3) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 C14 113.2(3) . . ?
N3 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N4 C16 N3 111.3(3) . . ?
N4 C16 H16 124.4 . . ?
N3 C16 H16 124.4 . . ?
C18 C17 N4 109.9(3) . . ?
C18 C17 H17 125.0 . . ?
N4 C17 H17 125.0 . . ?
C17 C18 N3 106.2(3) . . ?
C17 C18 H18 126.9 . . ?
N3 C18 H18 126.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.964(2) . ?
Zn1 O4 1.979(2) 4 ?
Zn1 N1 1.997(2) . ?
Zn1 N4 2.022(2) 3_645 ?
O1 C7 1.232(3) . ?
O2 C7 1.285(3) . ?
O3 C8 1.232(3) . ?
O4 C8 1.286(3) . ?
O4 Zn1 1.979(2) 4_455 ?
O5 C5 1.374(3) . ?
O5 C9 1.411(4) . ?
N1 C10 1.318(4) . ?
N1 C11 1.359(4) . ?
N2 C10 1.338(4) . ?
N2 C12 1.359(4) . ?
N2 C13 1.469(4) . ?
N3 C16 1.341(4) . ?
N3 C18 1.369(4) . ?
N3 C15 1.478(4) . ?
N4 C16 1.316(4) . ?
N4 C17 1.377(4) . ?
N4 Zn1 2.022(2) 3_655 ?
C1 C2 1.382(4) . ?
C1 C6 1.398(4) . ?
C1 C7 1.505(4) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 C8 1.500(4) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 C12 1.336(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.518(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.481(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.343(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 O2 C7 -175.8(2) 4 . . . ?
N1 Zn1 O2 C7 -58.7(2) . . . . ?
N4 Zn1 O2 C7 65.7(2) 3_645 . . . ?
O2 Zn1 N1 C10 -104.4(3) . . . . ?
O4 Zn1 N1 C10 7.3(3) 4 . . . ?
N4 Zn1 N1 C10 134.6(3) 3_645 . . . ?
O2 Zn1 N1 C11 74.3(3) . . . . ?
O4 Zn1 N1 C11 -174.1(3) 4 . . . ?
N4 Zn1 N1 C11 -46.8(3) 3_645 . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
C7 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C8 176.3(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C8 C3 C4 C5 -178.6(3) . . . . ?
C9 O5 C5 C6 -7.0(5) . . . . ?
C9 O5 C5 C4 172.9(3) . . . . ?
C3 C4 C5 O5 -177.4(3) . . . . ?
C3 C4 C5 C6 2.6(5) . . . . ?
O5 C5 C6 C1 177.3(3) . . . . ?
C4 C5 C6 C1 -2.6(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C7 C1 C6 C5 -178.7(3) . . . . ?
Zn1 O2 C7 O1 -3.3(4) . . . . ?
Zn1 O2 C7 C1 177.03(18) . . . . ?
C2 C1 C7 O1 178.1(3) . . . . ?
C6 C1 C7 O1 -3.0(4) . . . . ?
C2 C1 C7 O2 -2.2(4) . . . . ?
C6 C1 C7 O2 176.7(3) . . . . ?
Zn1 O4 C8 O3 -8.2(4) 4_455 . . . ?
Zn1 O4 C8 C3 169.60(18) 4_455 . . . ?
C4 C3 C8 O3 -161.7(3) . . . . ?
C2 C3 C8 O3 19.9(4) . . . . ?
C4 C3 C8 O4 20.5(4) . . . . ?
C2 C3 C8 O4 -157.9(3) . . . . ?
C11 N1 C10 N2 0.0(4) . . . . ?
Zn1 N1 C10 N2 178.87(19) . . . . ?
C12 N2 C10 N1 0.1(4) . . . . ?
C13 N2 C10 N1 -178.4(3) . . . . ?
C10 N1 C11 C12 -0.2(4) . . . . ?
Zn1 N1 C11 C12 -179.1(2) . . . . ?
N1 C11 C12 N2 0.3(4) . . . . ?
C10 N2 C12 C11 -0.3(4) . . . . ?
C13 N2 C12 C11 178.3(3) . . . . ?
C10 N2 C13 C14 -65.2(4) . . . . ?
C12 N2 C13 C14 116.4(4) . . . . ?
N2 C13 C14 C15 -59.4(4) . . . . ?
C16 N3 C15 C14 4.7(5) . . . . ?
C18 N3 C15 C14 -176.1(3) . . . . ?
C13 C14 C15 N3 -177.0(3) . . . . ?
C17 N4 C16 N3 0.1(4) . . . . ?
Zn1 N4 C16 N3 -178.4(2) 3_655 . . . ?
C18 N3 C16 N4 -0.5(4) . . . . ?
C15 N3 C16 N4 178.7(3) . . . . ?
C16 N4 C17 C18 0.4(4) . . . . ?
Zn1 N4 C17 C18 178.9(2) 3_655 . . . ?
N4 C17 C18 N3 -0.7(4) . . . . ?
C16 N3 C18 C17 0.7(4) . . . . ?
C15 N3 C18 C17 -178.6(3) . . . . ?
