#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053627.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_7053627
loop_
_publ_author_name
'Aijaz, Arshad'
'Lama, Prem'
'Sañudo, E. Carolina'
'Mishra, Rupali'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination polymers of various architectures built with mixed
 imidazole/benzimidazole and carboxylate donor ligands and different metal
 ions: syntheses, structural features and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2502
_journal_paper_doi               10.1039/c0nj00302f
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C20 H14 N4 O4 Zn'
_chemical_formula_sum            'C20 H14 N4 O4 Zn'
_chemical_formula_weight         439.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   25.391(4)
_cell_length_b                   19.896(5)
_cell_length_c                   7.556(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.20
_cell_volume                     3817(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9903
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.7968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0347
_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)+(0.0372P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2936
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00302f.txt
_cod_data_source_block           7
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7053627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'
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
Zn1 Zn 0.131230(13) 1.438117(16) 0.84296(7) 0.04078(12) Uani 1 1 d .
O1 O 0.07589(11) 1.40811(14) 0.6871(4) 0.0588(8) Uani 1 1 d .
O2 O 0.11314(12) 1.30920(16) 0.6416(5) 0.0743(9) Uani 1 1 d .
O3 O 0.18112(10) 1.49841(11) 0.7282(3) 0.0532(7) Uani 1 1 d .
O4 O 0.12198(11) 1.57983(13) 0.7118(4) 0.0522(7) Uani 1 1 d .
N1 N -0.10017(12) 1.51450(15) 0.0521(4) 0.0434(7) Uani 1 1 d .
N2 N -0.05640(12) 1.43934(14) 0.2065(4) 0.0426(7) Uani 1 1 d .
N3 N 0.18388(12) 1.87485(14) 0.4486(4) 0.0390(7) Uani 1 1 d .
N4 N 0.22835(11) 1.78533(13) 0.5321(4) 0.0365(7) Uani 1 1 d .
C1 C -0.11451(15) 1.5191(2) 0.2278(5) 0.0478(9) Uani 1 1 d .
H1 H -0.1388 1.5496 0.2734 0.057 Uiso 1 1 calc R
C2 C -0.08832(14) 1.47332(19) 0.3230(6) 0.0481(9) Uani 1 1 d .
H2 H -0.0912 1.4659 0.4442 0.058 Uiso 1 1 calc R
C3 C -0.06539(15) 1.4654(2) 0.0448(5) 0.0486(9) Uani 1 1 d .
H3 H -0.0492 1.4507 -0.0585 0.058 Uiso 1 1 calc R
C4 C -0.01857(16) 1.38825(19) 0.2476(5) 0.0476(10) Uani 1 1 d .
C5 C 0.00974(15) 1.39224(19) 0.4034(5) 0.0434(10) Uani 1 1 d .
H5 H 0.0029 1.4267 0.4834 0.052 Uiso 1 1 calc R
C6 C 0.04782(15) 1.34575(18) 0.4404(5) 0.0454(9) Uani 1 1 d .
C7 C 0.05758(15) 1.29421(19) 0.3231(7) 0.0606(11) Uani 1 1 d .
H7 H 0.0832 1.2622 0.3490 0.073 Uiso 1 1 calc R
C8 C 0.0293(2) 1.2899(2) 0.1663(7) 0.0783(15) Uani 1 1 d .
H8 H 0.0364 1.2558 0.0856 0.094 Uiso 1 1 calc R
C9 C -0.01001(19) 1.3370(2) 0.1303(7) 0.0717(14) Uani 1 1 d .
H9 H -0.0301 1.3336 0.0279 0.086 Uiso 1 1 calc R
C10 C 0.08133(15) 1.3534(2) 0.6025(5) 0.0477(10) Uani 1 1 d .
C11 C 0.23378(15) 1.89311(17) 0.4997(5) 0.0478(10) Uani 1 1 d .
H11 H 0.2466 1.9369 0.4983 0.057 Uiso 1 1 calc R
C12 C 0.26127(15) 1.83954(17) 0.5515(5) 0.0461(10) Uani 1 1 d .
H12 H 0.2958 1.8390 0.5926 0.055 Uiso 1 1 calc R
C13 C 0.18230(14) 1.80889(17) 0.4701(5) 0.0401(8) Uani 1 1 d .
H13 H 0.1531 1.7823 0.4454 0.048 Uiso 1 1 calc R
C14 C 0.24021(14) 1.71677(15) 0.5767(5) 0.0364(8) Uani 1 1 d .
C15 C 0.20033(15) 1.67305(17) 0.6157(5) 0.0393(9) Uani 1 1 d .
H15 H 0.1656 1.6877 0.6132 0.047 Uiso 1 1 calc R
C16 C 0.21165(14) 1.60647(16) 0.6595(5) 0.0366(8) Uani 1 1 d .
C17 C 0.26359(15) 1.58659(18) 0.6676(5) 0.0471(9) Uani 1 1 d .
H17 H 0.2719 1.5426 0.6988 0.057 Uiso 1 1 calc R
C18 C 0.30322(15) 1.63149(19) 0.6298(6) 0.0512(10) Uani 1 1 d .
H18 H 0.3381 1.6176 0.6374 0.061 Uiso 1 1 calc R
C19 C 0.29214(14) 1.6961(2) 0.5813(6) 0.0440(9) Uani 1 1 d .
H19 H 0.3191 1.7257 0.5519 0.053 Uiso 1 1 calc R
C20 C 0.16743(16) 1.55943(16) 0.7038(5) 0.0401(8) Uani 1 1 d .
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
O1 Zn1 O3 113.11(13) . .
O1 Zn1 N1 109.94(13) . 2_586
O3 Zn1 N1 108.52(11) . 2_586
O1 Zn1 N3 122.37(12) . 5_545
O3 Zn1 N3 97.50(11) . 5_545
N1 Zn1 N3 104.14(13) 2_586 5_545
C10 O1 Zn1 119.6(3) . .
C20 O3 Zn1 118.2(2) . .
C3 N1 C1 105.5(3) . .
C3 N1 Zn1 125.4(3) . 2_584
C1 N1 Zn1 128.6(3) . 2_584
C3 N2 C2 107.0(3) . .
C3 N2 C4 125.7(3) . .
C2 N2 C4 127.3(3) . .
C13 N3 C11 104.8(3) . .
C13 N3 Zn1 130.7(2) . 5_554
C11 N3 Zn1 124.2(2) . 5_554
C13 N4 C12 107.0(3) . .
C13 N4 C14 126.5(3) . .
C12 N4 C14 126.4(3) . .
C2 C1 N1 109.9(3) . .
C2 C1 H1 125.0 . .
N1 C1 H1 125.0 . .
C1 C2 N2 106.5(4) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 111.2(4) . .
N1 C3 H3 124.4 . .
N2 C3 H3 124.4 . .
C9 C4 C5 120.8(4) . .
C9 C4 N2 119.6(4) . .
C5 C4 N2 119.5(4) . .
C6 C5 C4 120.2(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 119.9(4) . .
C5 C6 C10 120.0(4) . .
C7 C6 C10 120.0(4) . .
C6 C7 C8 120.1(4) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 119.7(4) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C4 C9 C8 119.2(4) . .
C4 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
O2 C10 O1 124.3(4) . .
O2 C10 C6 119.7(4) . .
O1 C10 C6 115.9(3) . .
C12 C11 N3 110.7(3) . .
C12 C11 H11 124.6 . .
N3 C11 H11 124.6 . .
C11 C12 N4 106.2(3) . .
C11 C12 H12 126.9 . .
N4 C12 H12 126.9 . .
N3 C13 N4 111.2(3) . .
N3 C13 H13 124.4 . .
N4 C13 H13 124.4 . .
C15 C14 C19 120.8(3) . .
C15 C14 N4 120.0(3) . .
C19 C14 N4 119.2(3) . .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 118.7(3) . .
C17 C16 C20 121.8(3) . .
C15 C16 C20 119.4(3) . .
C18 C17 C16 120.3(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 121.1(4) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C14 118.9(3) . .
C18 C19 H19 120.5 . .
C14 C19 H19 120.5 . .
O4 C20 O3 124.4(3) . .
O4 C20 C16 120.6(3) . .
O3 C20 C16 115.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.928(3) .
Zn1 O3 1.948(2) .
Zn1 N1 2.002(3) 2_586
Zn1 N3 2.002(3) 5_545
O1 C10 1.269(4) .
O2 C10 1.230(4) .
O3 C20 1.276(4) .
O4 C20 1.225(4) .
N1 C3 1.318(5) .
N1 C1 1.380(5) .
N1 Zn1 2.002(3) 2_584
N2 C3 1.347(5) .
N2 C2 1.374(5) .
N2 C4 1.433(5) .
N3 C13 1.323(4) .
N3 C11 1.373(5) .
N3 Zn1 2.002(3) 5_554
N4 C13 1.344(4) .
N4 C12 1.372(5) .
N4 C14 1.437(4) .
C1 C2 1.338(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.369(6) .
C4 C5 1.381(5) .
C5 C6 1.367(5) .
C5 H5 0.9300 .
C6 C7 1.378(6) .
C6 C10 1.499(5) .
C7 C8 1.389(7) .
C7 H7 0.9300 .
C8 C9 1.395(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C11 C12 1.333(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.367(5) .
C14 C19 1.382(5) .
C15 C16 1.395(5) .
C15 H15 0.9300 .
C16 C17 1.378(5) .
C16 C20 1.500(5) .
C17 C18 1.376(5) .
C17 H17 0.9300 .
C18 C19 1.366(5) .
C18 H18 0.9300 .
C19 H19 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
O3 Zn1 O1 C10 92.8(3) .
N1 Zn1 O1 C10 -145.7(3) 2_586
N3 Zn1 O1 C10 -23.2(4) 5_545
O1 Zn1 O3 C20 77.4(3) .
N1 Zn1 O3 C20 -44.9(3) 2_586
N3 Zn1 O3 C20 -152.6(3) 5_545
C3 N1 C1 C2 0.1(4) .
Zn1 N1 C1 C2 172.5(2) 2_584
N1 C1 C2 N2 0.6(4) .
C3 N2 C2 C1 -1.0(4) .
C4 N2 C2 C1 176.0(3) .
C1 N1 C3 N2 -0.8(4) .
Zn1 N1 C3 N2 -173.5(2) 2_584
C2 N2 C3 N1 1.2(4) .
C4 N2 C3 N1 -175.9(3) .
C3 N2 C4 C9 -37.2(6) .
C2 N2 C4 C9 146.3(4) .
C3 N2 C4 C5 141.3(4) .
C2 N2 C4 C5 -35.2(5) .
C9 C4 C5 C6 1.7(6) .
N2 C4 C5 C6 -176.7(4) .
C4 C5 C6 C7 -0.8(6) .
C4 C5 C6 C10 175.1(3) .
C5 C6 C7 C8 0.8(6) .
C10 C6 C7 C8 -175.1(4) .
C6 C7 C8 C9 -1.6(8) .
C5 C4 C9 C8 -2.5(7) .
N2 C4 C9 C8 175.9(4) .
C7 C8 C9 C4 2.5(8) .
Zn1 O1 C10 O2 18.4(6) .
Zn1 O1 C10 C6 -158.6(2) .
C5 C6 C10 O2 175.2(4) .
C7 C6 C10 O2 -8.9(6) .
C5 C6 C10 O1 -7.7(5) .
C7 C6 C10 O1 168.3(4) .
C13 N3 C11 C12 -0.4(4) .
Zn1 N3 C11 C12 -174.9(3) 5_554
N3 C11 C12 N4 0.4(5) .
C13 N4 C12 C11 -0.3(4) .
C14 N4 C12 C11 -178.0(3) .
C11 N3 C13 N4 0.2(4) .
Zn1 N3 C13 N4 174.1(2) 5_554
C12 N4 C13 N3 0.0(4) .
C14 N4 C13 N3 177.7(3) .
C13 N4 C14 C15 -22.3(5) .
C12 N4 C14 C15 154.9(4) .
C13 N4 C14 C19 158.4(4) .
C12 N4 C14 C19 -24.3(5) .
C19 C14 C15 C16 -0.6(6) .
N4 C14 C15 C16 -179.8(3) .
C14 C15 C16 C17 2.0(5) .
C14 C15 C16 C20 179.3(3) .
C15 C16 C17 C18 -1.3(6) .
C20 C16 C17 C18 -178.5(4) .
C16 C17 C18 C19 -0.9(6) .
C17 C18 C19 C14 2.3(6) .
C15 C14 C19 C18 -1.5(6) .
N4 C14 C19 C18 177.7(4) .
Zn1 O3 C20 O4 -16.4(5) .
Zn1 O3 C20 C16 164.8(2) .
C17 C16 C20 O4 173.1(4) .
C15 C16 C20 O4 -4.2(5) .
C17 C16 C20 O3 -8.1(5) .
C15 C16 C20 O3 174.6(3) .
