#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507909.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_1507909
loop_
_publ_author_name
'Liu, Lu'
'Li, Xiaoli'
'Xu, Chunying'
'Han, Gang'
'Zhao, Ying'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Construction of six coordination networks based on a flexible
 bis(methylbenzimidazole) ligand and isomeric benzenedicarboxylates
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              66
_journal_page_last               74
_journal_paper_doi               10.1016/j.ica.2012.04.043
_journal_volume                  391
_journal_year                    2012
_chemical_formula_moiety         'C27 H24 N4 O4 Zn'
_chemical_formula_sum            'C27 H24 N4 O4 Zn'
_chemical_formula_weight         533.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.491(2)
_cell_length_b                   17.454(4)
_cell_length_c                   12.621(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2426.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29375
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+1.4899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                5338
_reflns_number_total             5817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-391-66-74-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core 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_cell_volume        2426.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.73775(3) 0.150754(18) 1.20856(3) 0.02681(12) Uani 1 1 d .
N1 N 0.6929(2) 0.06281(13) 1.09954(19) 0.0280(5) Uani 1 1 d .
N2 N 0.6734(2) -0.04920(13) 1.01300(19) 0.0281(5) Uani 1 1 d .
N3 N 1.0337(2) 0.21624(13) 1.0952(2) 0.0301(5) Uani 1 1 d .
N4 N 0.8655(2) 0.20414(13) 1.1469(2) 0.0305(5) Uani 1 1 d .
O1 O 0.59182(19) 0.21337(13) 1.16625(17) 0.0384(5) Uani 1 1 d .
O2 O 0.6254(2) 0.26183(14) 1.33554(18) 0.0459(6) Uani 1 1 d .
O3 O 0.33261(19) 0.36527(13) 0.86051(17) 0.0360(5) Uani 1 1 d .
O4 O 0.1750(2) 0.42841(15) 0.8858(2) 0.0476(6) Uani 1 1 d .
C1 C 0.7180(2) -0.01158(16) 1.1105(2) 0.0276(5) Uani 1 1 d .
C3 C 0.6298(2) 0.07458(16) 0.9888(2) 0.0276(5) Uani 1 1 d .
C4 C 0.5816(3) 0.14102(17) 0.9320(3) 0.0353(6) Uani 1 1 d .
H4 H 0.5893 0.1883 0.9674 0.042 Uiso 1 1 calc R
C5 C 0.5218(3) 0.13379(19) 0.8207(3) 0.0418(7) Uani 1 1 d .
H5 H 0.4895 0.1773 0.7804 0.050 Uiso 1 1 calc R
C6 C 0.5085(3) 0.0628(2) 0.7670(3) 0.0400(7) Uani 1 1 d .
H6 H 0.4673 0.0603 0.6921 0.048 Uiso 1 1 calc R
C7 C 0.5550(3) -0.00315(18) 0.8223(2) 0.0344(6) Uani 1 1 d .
H7 H 0.5460 -0.0504 0.7869 0.041 Uiso 1 1 calc R
C8 C 0.6163(2) 0.00432(16) 0.9338(2) 0.0283(6) Uani 1 1 d .
C10 C 0.7865(3) -0.04934(18) 1.2147(3) 0.0389(7) Uani 1 1 d .
H10A H 0.8686 -0.0582 1.2135 0.058 Uiso 1 1 calc R
H10B H 0.7488 -0.0974 1.2220 0.058 Uiso 1 1 calc R
H10C H 0.7866 -0.0169 1.2762 0.058 Uiso 1 1 calc R
C11 C 0.7003(3) -0.12805(16) 0.9879(3) 0.0309(6) Uani 1 1 d .
H11A H 0.6349 -0.1478 0.9273 0.037 Uiso 1 1 calc R
H11B H 0.7075 -0.1604 1.0520 0.037 Uiso 1 1 calc R
C12 C 0.8195(3) -0.12913(17) 0.9563(3) 0.0348(6) Uani 1 1 d .
H12A H 0.8173 -0.0893 0.9022 0.042 Uiso 1 1 calc R
H12B H 0.8864 -0.1181 1.0212 0.042 Uiso 1 1 calc R
C13 C 0.8408(3) -0.20608(17) 0.9088(3) 0.0332(6) Uani 1 1 d .
H13A H 0.8212 -0.2466 0.9535 0.040 Uiso 1 1 calc R
H13B H 0.7864 -0.2109 0.8346 0.040 Uiso 1 1 calc R
C15 C 0.9752(3) 0.17587(17) 1.1564(2) 0.0310(6) Uani 1 1 d .
C16 C 1.0281(3) 0.1089(2) 1.2247(3) 0.0499(9) Uani 1 1 d .
H16A H 0.9922 0.1038 1.2843 0.075 Uiso 1 1 calc R
H16B H 1.1141 0.1158 1.2541 0.075 Uiso 1 1 calc R
H16C H 1.0123 0.0635 1.1800 0.075 Uiso 1 1 calc R
C17 C 0.9572(3) 0.27602(16) 1.0443(2) 0.0295(6) Uani 1 1 d .
C18 C 0.9718(3) 0.33530(17) 0.9760(3) 0.0384(7) Uani 1 1 d .
H18 H 1.0408 0.3392 0.9517 0.046 Uiso 1 1 calc R
C19 C 0.8792(3) 0.38803(19) 0.9460(3) 0.0452(8) Uani 1 1 d .
H19 H 0.8862 0.4290 0.9011 0.054 Uiso 1 1 calc R
C21 C 0.5675(2) 0.25817(15) 1.2379(2) 0.0278(5) Uani 1 1 d .
C23 C 0.4601(2) 0.31022(15) 1.1941(2) 0.0269(5) Uani 1 1 d .
C24 C 0.4177(2) 0.32769(15) 1.0825(2) 0.0273(5) Uani 1 1 d .
H24 H 0.4546 0.3056 1.0333 0.033 Uiso 1 1 calc R
C25 C 0.3208(2) 0.37773(15) 1.0429(2) 0.0280(5) Uani 1 1 d .
C26 C 0.2654(3) 0.40965(17) 1.1177(3) 0.0347(6) Uani 1 1 d .
H26 H 0.2005 0.4432 1.0924 0.042 Uiso 1 1 calc R
C27 C 0.3060(3) 0.39200(19) 1.2289(3) 0.0409(7) Uani 1 1 d .
H27 H 0.2678 0.4132 1.2778 0.049 Uiso 1 1 calc R
C28 C 0.4030(3) 0.34290(17) 1.2673(3) 0.0349(6) Uani 1 1 d .
H28 H 0.4305 0.3315 1.3423 0.042 Uiso 1 1 calc R
C31 C 0.2702(3) 0.39325(16) 0.9213(2) 0.0315(6) Uani 1 1 d .
C34 C 0.8523(2) 0.26752(15) 1.0783(2) 0.0273(5) Uani 1 1 d .
C35 C 0.7594(3) 0.32133(18) 1.0467(3) 0.0359(6) Uani 1 1 d .
H35 H 0.6893 0.3168 1.0691 0.043 Uiso 1 1 calc R
C36 C 0.7749(3) 0.38154(19) 0.9812(3) 0.0426(7) Uani 1 1 d .
H36 H 0.7145 0.4186 0.9601 0.051 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
O3 Zn1 O1 123.43(9) 4_666 .
O3 Zn1 N1 121.67(10) 4_666 .
O1 Zn1 N1 101.91(10) . .
O3 Zn1 N4 100.26(10) 4_666 .
O1 Zn1 N4 107.00(10) . .
N1 Zn1 N4 98.99(10) . .
C1 N1 C3 106.5(2) . .
C1 N1 Zn1 131.57(19) . .
C3 N1 Zn1 121.87(18) . .
C1 N2 C8 107.8(2) . .
C1 N2 C11 127.0(2) . .
C8 N2 C11 124.2(2) . .
C15 N3 C17 107.5(2) . .
C15 N3 C13 127.4(2) . 3_757
C17 N3 C13 124.7(2) . 3_757
C15 N4 C34 106.5(2) . .
C15 N4 Zn1 123.80(19) . .
C34 N4 Zn1 129.16(19) . .
C21 O1 Zn1 119.49(18) . .
C31 O3 Zn1 113.17(18) . 4_565
N1 C1 N2 111.3(2) . .
N1 C1 C10 124.9(3) . .
N2 C1 C10 123.8(3) . .
C4 C3 N1 130.9(3) . .
C4 C3 C8 120.3(3) . .
N1 C3 C8 108.7(2) . .
C5 C4 C3 117.2(3) . .
C4 C5 C6 121.8(3) . .
C7 C6 C5 121.5(3) . .
C6 C7 C8 116.6(3) . .
N2 C8 C7 131.7(3) . .
N2 C8 C3 105.7(2) . .
C7 C8 C3 122.6(3) . .
N2 C11 C12 109.1(2) . .
C13 C12 C11 111.8(2) . .
N3 C13 C12 113.0(2) 3_757 .
N4 C15 N3 111.6(2) . .
N4 C15 C16 124.7(3) . .
N3 C15 C16 123.7(3) . .
C18 C17 N3 132.2(3) . .
C18 C17 C34 122.5(3) . .
N3 C17 C34 105.3(2) . .
C19 C18 C17 116.7(3) . .
C18 C19 C36 121.6(3) . .
O2 C21 O1 125.1(3) . .
O2 C21 C23 119.5(3) . .
O1 C21 C23 115.4(2) . .
C24 C23 C28 119.1(3) . .
C24 C23 C21 121.3(2) . .
C28 C23 C21 119.6(2) . .
C23 C24 C25 121.1(3) . .
C24 C25 C26 118.7(3) . .
C24 C25 C31 121.1(2) . .
C26 C25 C31 120.0(3) . .
C27 C26 C25 120.7(3) . .
C28 C27 C26 120.0(3) . .
C27 C28 C23 120.3(3) . .
O4 C31 O3 124.4(3) . .
O4 C31 C25 120.7(3) . .
O3 C31 C25 114.9(2) . .
N4 C34 C35 131.0(3) . .
N4 C34 C17 109.0(2) . .
C35 C34 C17 119.9(3) . .
C36 C35 C34 117.8(3) . .
C35 C36 C19 121.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.937(2) 4_666
Zn1 O1 1.944(2) .
Zn1 N1 2.027(2) .
Zn1 N4 2.068(2) .
N1 C1 1.329(3) .
N1 C3 1.394(4) .
N2 C1 1.359(4) .
N2 C8 1.388(4) .
N2 C11 1.465(3) .
N3 C15 1.357(4) .
N3 C17 1.397(4) .
N3 C13 1.468(3) 3_757
N4 C15 1.327(4) .
N4 C34 1.386(4) .
O1 C21 1.285(3) .
O2 C21 1.224(3) .
O3 C31 1.287(4) .
O3 Zn1 1.937(2) 4_565
O4 C31 1.222(4) .
C1 C10 1.481(4) .
C3 C4 1.392(4) .
C3 C8 1.395(4) .
C4 C5 1.382(5) .
C5 C6 1.400(5) .
C6 C7 1.373(5) .
C7 C8 1.389(4) .
C11 C12 1.531(4) .
C12 C13 1.519(4) .
C13 N3 1.468(3) 3_757
C15 C16 1.476(4) .
C17 C18 1.387(4) .
C17 C34 1.399(4) .
C18 C19 1.376(5) .
C19 C36 1.397(5) .
C21 C23 1.505(4) .
C23 C24 1.387(4) .
C23 C28 1.398(4) .
C24 C25 1.390(4) .
C25 C26 1.396(4) .
C25 C31 1.503(4) .
C26 C27 1.381(4) .
C27 C28 1.380(4) .
C34 C35 1.392(4) .
C35 C36 1.379(5) .
