#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023252.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_7023252
loop_
_publ_author_name
'Sun, Di'
'Xu, Meng-Zhen'
'Liu, Shan-Shan'
'Yuan, Shuai'
'Lu, Hai-Feng'
'Feng, Sheng-Yu'
'Sun, Dao-Feng'
_publ_section_title
;
 Eight Zn(II) coordination networks based on flexible
 1,4-di(1H-imidazol-1-yl)butane and different dicarboxylates: crystal
 structures, water clusters, and topologies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12324
_journal_page_last               12333
_journal_paper_doi               10.1039/c3dt51114f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C11 H11 N2 O5 S Zn'
_chemical_formula_weight         348.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   11.664(5)
_cell_length_b                   11.683(5)
_cell_length_c                   19.847(8)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.67
_cell_volume                     2705(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.8258
_exptl_absorpt_correction_T_min  0.7545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0368
_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)+(0.0784P)²+0.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1867
_reflns_number_total             2373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51114f.txt
_cod_data_source_block           p5
_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_cell_volume        2704.7(19)
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7023252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
Zn1 Zn 0.06721(4) 0.31231(3) 0.407370(19) 0.0330(2) Uani 1 1 d .
S1 S -0.18304(8) 0.51354(8) 0.26177(4) 0.0376(3) Uani 1 1 d .
C1 C -0.0234(3) 0.2557(4) 0.54374(18) 0.0463(10) Uani 1 1 d .
H1 H -0.0694 0.3206 0.5458 0.056 Uiso 1 1 calc R
C2 C 0.0652(11) 0.1156(13) 0.5056(8) 0.059(3) Uani 0.50 1 d PU
H2A H 0.1048 0.0654 0.4752 0.071 Uiso 0.50 1 d PR
C2A C 0.1126(12) 0.1459(13) 0.5133(8) 0.056(3) Uani 0.50 1 d PU
H2AA H 0.1751 0.1152 0.4874 0.067 Uiso 0.50 1 d PR
C3 C 0.0308(11) 0.0892(12) 0.5677(7) 0.062(3) Uani 0.50 1 d PU
H3A H 0.0369 0.0159 0.5893 0.075 Uiso 0.50 1 d PR
C3A C 0.0869(10) 0.1162(12) 0.5752(7) 0.057(3) Uani 0.50 1 d PU
H3AA H 0.1264 0.0620 0.6032 0.068 Uiso 0.50 1 d PR
C4 C -0.0618(4) 0.1892(5) 0.6612(2) 0.0649(15) Uani 1 1 d .
H4A H -0.1137 0.1251 0.6672 0.078 Uiso 1 1 calc R
H4B H -0.1063 0.2590 0.6649 0.078 Uiso 1 1 calc R
C5 C 0.0246(4) 0.1871(4) 0.7152(2) 0.0513(11) Uani 1 1 d .
H5A H 0.0740 0.2533 0.7103 0.062 Uiso 1 1 calc R
H5B H 0.0717 0.1193 0.7098 0.062 Uiso 1 1 calc R
C6 C -0.1163(3) 0.4696(3) 0.39262(18) 0.0352(8) Uani 1 1 d .
C7 C -0.1896(3) 0.5382(3) 0.34675(16) 0.0333(8) Uani 1 1 d .
C8 C -0.2639(3) 0.6236(3) 0.36224(17) 0.0422(9) Uani 1 1 d .
H8 H -0.2776 0.6490 0.4059 0.051 Uiso 1 1 calc R
C9 C -0.3178(3) 0.6692(3) 0.30494(18) 0.0401(9) Uani 1 1 d .
H9 H -0.3716 0.7279 0.3066 0.048 Uiso 1 1 calc R
C10 C -0.2827(3) 0.6184(3) 0.24667(17) 0.0328(8) Uani 1 1 d .
C11 C -0.3164(3) 0.6483(3) 0.17732(18) 0.0370(8) Uani 1 1 d .
N1 N 0.0360(3) 0.2273(3) 0.49089(15) 0.0400(8) Uani 1 1 d .
N2 N -0.0118(3) 0.1832(3) 0.59388(15) 0.0474(9) Uani 1 1 d .
O1 O -0.0475(2) 0.4026(2) 0.36271(13) 0.0463(7) Uani 1 1 d .
O1W O 0.1944(2) 0.4149(2) 0.43653(13) 0.0478(7) Uani 1 1 d .
H1WB H 0.1842 0.4329 0.4776 0.057 Uiso 1 1 d R
H1WA H 0.1945 0.4762 0.4122 0.072 Uiso 1 1 d R
O2 O -0.1247(3) 0.4770(2) 0.45402(12) 0.0523(8) Uani 1 1 d .
O3 O -0.2770(3) 0.5941(3) 0.12937(14) 0.0732(10) Uani 1 1 d .
O4 O -0.3820(3) 0.7332(2) 0.17212(12) 0.0482(7) 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'
S S 0.1246 0.1234 '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 O4 95.74(11) . 6_656
O1 Zn1 N1 122.52(12) . .
O4 Zn1 N1 120.40(13) 6_656 .
O1 Zn1 O1W 108.81(12) . .
O4 Zn1 O1W 107.34(12) 6_656 .
N1 Zn1 O1W 101.34(13) . .
C7 S1 C10 91.26(17) . .
N1 C1 N2 113.0(4) . .
C2A C2 C3 99(3) . .
C2A C2 N1 76(2) . .
C3 C2 N1 109.9(11) . .
C2A C2 C3A 68(2) . .
C3 C2 C3A 31.3(7) . .
N1 C2 C3A 104.3(13) . .
C2 C2A C3A 83(3) . .
C2 C2A N1 76(2) . .
C3A C2A N1 109.6(11) . .
C2 C2A C3 56(2) . .
C3A C2A C3 27.6(8) . .
N1 C2A C3 96.8(11) . .
C3A C3 N2 84(2) . .
C3A C3 C2 80(2) . .
N2 C3 C2 106.6(10) . .
C3A C3 C2A 55.1(16) . .
N2 C3 C2A 98.5(11) . .
C2 C3 C2A 24.8(8) . .
C3 C3A C2A 97(2) . .
C3 C3A C2 69.1(18) . .
C2A C3A C2 28.5(8) . .
C3 C3A N2 65.0(18) . .
C2A C3A N2 106.3(9) . .
C2 C3A N2 96.4(11) . .
N2 C4 C5 113.1(3) . .
C4 C5 C5 114.2(5) . 3_556
O2 C6 O1 124.0(3) . .
O2 C6 C7 121.7(3) . .
O1 C6 C7 114.3(3) . .
C8 C7 C6 128.8(3) . .
C8 C7 S1 112.0(3) . .
C6 C7 S1 119.2(3) . .
C7 C8 C9 112.4(3) . .
C10 C9 C8 112.8(3) . .
C9 C10 C11 127.5(3) . .
C9 C10 S1 111.5(3) . .
C11 C10 S1 120.9(3) . .
O3 C11 O4 124.7(3) . .
O3 C11 C10 120.0(3) . .
O4 C11 C10 115.2(3) . .
C1 N1 C2A 105.2(7) . .
C1 N1 C2 101.7(7) . .
C2A N1 C2 28.3(7) . .
C1 N1 Zn1 130.5(3) . .
C2A N1 Zn1 120.0(7) . .
C2 N1 Zn1 127.6(7) . .
C3 N2 C1 106.2(7) . .
C3 N2 C3A 30.8(7) . .
C1 N2 C3A 103.8(6) . .
C3 N2 C4 123.6(7) . .
C1 N2 C4 128.4(4) . .
C3A N2 C4 125.5(6) . .
C6 O1 Zn1 124.3(2) . .
C11 O4 Zn1 129.4(2) . 6_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.920(2) .
Zn1 O4 1.922(3) 6_656
Zn1 N1 1.966(3) .
Zn1 O1W 1.993(3) .
S1 C7 1.713(3) .
S1 C10 1.715(3) .
C1 N1 1.300(5) .
C1 N2 1.314(5) .
C2 C2A 0.674(17) .
C2 C3 1.334(16) .
C2 N1 1.380(15) .
C2 C3A 1.40(2) .
C2A C3A 1.312(15) .
C2A N1 1.379(16) .
C2A C3 1.59(2) .
C3 C3A 0.741(15) .
C3 N2 1.312(15) .
C3A N2 1.440(13) .
C4 N2 1.459(5) .
C4 C5 1.472(6) .
C5 C5 1.495(8) 3_556
C6 O2 1.226(4) .
C6 O1 1.269(4) .
C6 C7 1.484(5) .
C7 C8 1.357(5) .
C8 C9 1.405(5) .
C9 C10 1.363(5) .
C10 C11 1.474(5) .
C11 O3 1.232(4) .
C11 O4 1.257(4) .
O4 Zn1 1.922(3) 6_566
