#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036497.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_7036497
loop_
_publ_author_name
'Zhang, Zong-Hui'
'Liu, Bing'
'Xu, Ling'
'Jiao, Huan'
_publ_section_title
;
 Combination effect of ionic liquid components on the structure and
 properties in 1,4-benzenedicarboxylate based zinc metal-organic
 frameworks.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17980
_journal_page_last               17989
_journal_paper_doi               10.1039/c5dt02672e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H12 I2 O12 Zn3, 2(C6 H11 N2)'
_chemical_formula_sum            'C36 H34 I2 N4 O12 Zn3'
_chemical_formula_weight         1164.58
_chemical_name_systematic
; 
 ? 
;
_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
_audit_block_doi                 10.5517/cc1j5jbk
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.270(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2282(8)
_cell_length_b                   9.3686(3)
_cell_length_c                   18.6590(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2169.20(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9024
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0702
_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)+(0.0537P)²+3.9071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                2841
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02672e2.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036490--7036500.cif.
;
_cod_original_cell_volume        2169.20(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7036497
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 0.80504(5) 0.96751(7) 0.06861(3) 0.02244(19) Uani 1 1 d .
Zn2 Zn 1.0000 1.0000 0.0000 0.0203(2) Uani 1 2 d S
I1 I 0.64947(5) 0.83850(7) 0.09152(4) 0.0696(2) Uani 1 1 d .
O11 O 0.8954(3) 1.0785(4) 0.1553(2) 0.0354(10) Uani 1 1 d .
O12 O 1.0261(4) 1.0925(4) 0.1054(2) 0.0405(11) Uani 1 1 d .
O13 O 1.2352(3) 1.4019(5) 0.4832(2) 0.0389(11) Uani 1 1 d .
O14 O 1.3731(3) 1.3751(5) 0.4426(2) 0.0393(11) Uani 1 1 d .
C11 C 1.0652(5) 1.1718(6) 0.2310(3) 0.0312(14) Uani 1 1 d .
C12 C 1.0273(5) 1.2112(8) 0.2882(4) 0.0442(18) Uani 1 1 d .
H12A H 0.9553 1.1963 0.2821 0.053 Uiso 1 1 calc R
C13 C 1.0960(5) 1.2731(8) 0.3550(4) 0.0469(19) Uani 1 1 d .
H13A H 1.0695 1.3025 0.3927 0.056 Uiso 1 1 calc R
C14 C 1.2037(5) 1.2909(6) 0.3652(3) 0.0306(14) Uani 1 1 d .
C15 C 1.2406(5) 1.2487(7) 0.3076(3) 0.0395(16) Uani 1 1 d .
H15A H 1.3130 1.2602 0.3138 0.047 Uiso 1 1 calc R
C16 C 1.1720(5) 1.1903(8) 0.2416(4) 0.0427(17) Uani 1 1 d .
H16A H 1.1982 1.1627 0.2034 0.051 Uiso 1 1 calc R
C17 C 0.9900(5) 1.1089(6) 0.1580(3) 0.0285(13) Uani 1 1 d .
C18 C 1.2768(5) 1.3615(6) 0.4360(3) 0.0279(13) Uani 1 1 d .
O21 O 0.8935(3) 0.8469(4) 0.0269(2) 0.0271(9) Uani 1 1 d .
O22 O 0.9413(5) 0.7346(5) 0.1384(3) 0.0543(14) Uani 1 1 d .
C21 C 0.9686(5) 0.6147(6) 0.0334(3) 0.0299(14) Uani 1 1 d .
C22 C 1.0335(6) 0.5092(6) 0.0785(4) 0.0376(16) Uani 1 1 d .
H22A H 1.0564 0.5161 0.1315 0.045 Uiso 1 1 calc R
C23 C 0.9358(5) 0.6059(6) -0.0449(4) 0.0361(15) Uani 1 1 d .
H23A H 0.8930 0.6774 -0.0750 0.043 Uiso 1 1 calc R
C24 C 0.9348(5) 0.7380(6) 0.0720(4) 0.0301(14) Uani 1 1 d .
N1 N 0.6893(8) 1.3659(10) 0.1198(7) 0.090(3) Uani 1 1 d .
N2 N 0.5693(7) 1.2616(9) 0.1512(4) 0.083(2) Uani 1 1 d .
C1 C 0.6136(10) 1.2729(12) 0.0989(6) 0.084(3) Uani 1 1 d .
H1A H 0.5934 1.2215 0.0535 0.101 Uiso 1 1 calc R
C2 C 0.6988(13) 1.4135(15) 0.1849(8) 0.124(5) Uani 1 1 d .
H2A H 0.7502 1.4783 0.2136 0.149 Uiso 1 1 calc R
C3 C 0.6216(12) 1.3537(16) 0.2051(7) 0.117(5) Uani 1 1 d .
H3A H 0.6068 1.3732 0.2494 0.140 Uiso 1 1 calc R
C4 C 0.7586(14) 1.4145(14) 0.0783(10) 0.159(7) Uani 1 1 d .
H4A H 0.8069 1.4867 0.1075 0.239 Uiso 1 1 calc R
H4B H 0.7150 1.4533 0.0298 0.239 Uiso 1 1 calc R
H4C H 0.7996 1.3353 0.0703 0.239 Uiso 1 1 calc R
C5 C 0.4766(13) 1.1670(16) 0.1485(10) 0.146(6) Uani 1 1 d .
H5A H 0.4619 1.1009 0.1061 0.175 Uiso 1 1 calc R
H5B H 0.4952 1.1118 0.1953 0.175 Uiso 1 1 calc R
C6 C 0.3859(15) 1.248(2) 0.1400(11) 0.194(8) Uani 1 1 d U
H6A H 0.3276 1.1865 0.1393 0.291 Uiso 1 1 calc R
H6B H 0.3663 1.3002 0.0928 0.291 Uiso 1 1 calc R
H6C H 0.4008 1.3138 0.1818 0.291 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'
I I -0.4742 1.8119 '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
O11 Zn1 O13 108.79(19) . 4_585
O11 Zn1 O21 110.91(17) . .
O13 Zn1 O21 102.29(17) 4_585 .
O11 Zn1 I1 114.42(13) . .
O13 Zn1 I1 104.54(13) 4_585 .
O21 Zn1 I1 114.78(11) . .
O14 Zn2 O14 180.0 2_745 4_585
O14 Zn2 O12 84.52(19) 2_745 .
O14 Zn2 O12 95.48(19) 4_585 .
O14 Zn2 O12 95.48(19) 2_745 3_775
O14 Zn2 O12 84.52(19) 4_585 3_775
O12 Zn2 O12 180.000(1) . 3_775
O14 Zn2 O21 91.08(16) 2_745 3_775
O14 Zn2 O21 88.92(15) 4_585 3_775
O12 Zn2 O21 92.00(15) . 3_775
O12 Zn2 O21 88.00(15) 3_775 3_775
O14 Zn2 O21 88.92(15) 2_745 .
O14 Zn2 O21 91.08(16) 4_585 .
O12 Zn2 O21 88.00(15) . .
O12 Zn2 O21 92.00(15) 3_775 .
O21 Zn2 O21 180.00(19) 3_775 .
C17 O11 Zn1 117.8(4) . .
C17 O12 Zn2 145.3(4) . .
C18 O13 Zn1 124.2(4) . 4_686
C18 O14 Zn2 138.2(4) . 2_755
C16 C11 C12 119.2(6) . .
C16 C11 C17 120.5(5) . .
C12 C11 C17 120.2(6) . .
C11 C12 C13 120.5(6) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C14 C13 C12 119.8(6) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C13 C14 C15 118.8(5) . .
C13 C14 C18 119.8(5) . .
C15 C14 C18 121.3(6) . .
C16 C15 C14 120.8(6) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C11 C16 C15 120.8(6) . .
C11 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
O12 C17 O11 125.9(5) . .
O12 C17 C11 116.8(6) . .
O11 C17 C11 117.4(5) . .
O14 C18 O13 125.9(5) . .
O14 C18 C14 117.4(5) . .
O13 C18 C14 116.7(5) . .
C24 O21 Zn1 111.4(4) . .
C24 O21 Zn2 119.9(4) . .
Zn1 O21 Zn2 103.45(15) . .
C23 C21 C22 120.3(5) . .
C23 C21 C24 121.1(5) . .
C22 C21 C24 118.7(5) . .
C23 C22 C21 119.9(6) 3_765 .
C23 C22 H22A 120.0 3_765 .
C21 C22 H22A 120.0 . .
C21 C23 C22 119.8(6) . 3_765
C21 C23 H23A 120.1 . .
C22 C23 H23A 120.1 3_765 .
O22 C24 O21 122.7(5) . .
O22 C24 C21 122.6(5) . .
O21 C24 C21 114.6(5) . .
C2 N1 C1 109.9(11) . .
C2 N1 C4 122.0(13) . .
C1 N1 C4 128.1(12) . .
C1 N2 C3 105.3(11) . .
C1 N2 C5 126.7(11) . .
C3 N2 C5 128.1(12) . .
N1 C1 N2 109.5(9) . .
N1 C1 H1A 125.2 . .
N2 C1 H1A 125.2 . .
N1 C2 C3 107.2(12) . .
N1 C2 H2A 126.4 . .
C3 C2 H2A 126.4 . .
N2 C3 C2 108.1(11) . .
N2 C3 H3A 126.0 . .
C2 C3 H3A 126.0 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N2 110.2(14) . .
C6 C5 H5A 109.6 . .
N2 C5 H5A 109.6 . .
C6 C5 H5B 109.6 . .
N2 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.947(4) .
Zn1 O13 1.968(4) 4_585
Zn1 O21 1.970(4) .
Zn1 I1 2.5472(8) .
Zn2 O14 2.022(4) 2_745
Zn2 O14 2.022(4) 4_585
Zn2 O12 2.065(4) .
Zn2 O12 2.065(4) 3_775
Zn2 O21 2.187(4) 3_775
Zn2 O21 2.187(4) .
O11 C17 1.266(7) .
O12 C17 1.242(7) .
O13 C18 1.248(7) .
O13 Zn1 1.968(4) 4_686
O14 C18 1.243(7) .
O14 Zn2 2.022(4) 2_755
C11 C16 1.368(9) .
C11 C12 1.377(8) .
C11 C17 1.501(8) .
C12 C13 1.389(8) .
C12 H12A 0.9300 .
C13 C14 1.380(9) .
C13 H13A 0.9300 .
C14 C15 1.384(8) .
C14 C18 1.494(8) .
C15 C16 1.365(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
O21 C24 1.315(7) .
O22 C24 1.212(7) .
C21 C23 1.374(8) .
C21 C22 1.387(8) .
C21 C24 1.509(8) .
C22 C23 1.378(8) 3_765
C22 H22A 0.9300 .
C23 C22 1.378(8) 3_765
C23 H23A 0.9300 .
N1 C2 1.260(14) .
N1 C1 1.282(13) .
N1 C4 1.463(15) .
N2 C1 1.305(12) .
N2 C3 1.325(13) .
N2 C5 1.499(15) .
C1 H1A 0.9300 .
C2 C3 1.328(17) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.38(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
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_4
O13 Zn1 O11 C17 -84.7(4) 4_585 .
O21 Zn1 O11 C17 27.1(5) . .
I1 Zn1 O11 C17 158.8(4) . .
O14 Zn2 O12 C17 -111.4(8) 2_745 .
O14 Zn2 O12 C17 68.6(8) 4_585 .
O12 Zn2 O12 C17 37(100) 3_775 .
O21 Zn2 O12 C17 157.7(7) 3_775 .
O21 Zn2 O12 C17 -22.3(7) . .
C16 C11 C12 C13 2.0(11) . .
C17 C11 C12 C13 -178.2(6) . .
C11 C12 C13 C14 -2.2(12) . .
C12 C13 C14 C15 1.2(11) . .
C12 C13 C14 C18 178.1(6) . .
C13 C14 C15 C16 0.0(10) . .
C18 C14 C15 C16 -176.9(6) . .
C12 C11 C16 C15 -0.8(11) . .
C17 C11 C16 C15 179.4(6) . .
C14 C15 C16 C11 -0.1(11) . .
Zn2 O12 C17 O11 -12.6(12) . .
Zn2 O12 C17 C11 168.1(5) . .
Zn1 O11 C17 O12 11.1(8) . .
Zn1 O11 C17 C11 -169.7(4) . .
C16 C11 C17 O12 -9.0(9) . .
C12 C11 C17 O12 171.2(6) . .
C16 C11 C17 O11 171.6(6) . .
C12 C11 C17 O11 -8.1(9) . .
Zn2 O14 C18 O13 -22.6(10) 2_755 .
Zn2 O14 C18 C14 157.3(5) 2_755 .
Zn1 O13 C18 O14 13.7(9) 4_686 .
Zn1 O13 C18 C14 -166.2(4) 4_686 .
C13 C14 C18 O14 180.0(6) . .
C15 C14 C18 O14 -3.2(9) . .
C13 C14 C18 O13 -0.2(9) . .
C15 C14 C18 O13 176.7(6) . .
O11 Zn1 O21 C24 73.6(4) . .
O13 Zn1 O21 C24 -170.6(4) 4_585 .
I1 Zn1 O21 C24 -58.0(4) . .
O11 Zn1 O21 Zn2 -56.5(2) . .
O13 Zn1 O21 Zn2 59.4(2) 4_585 .
I1 Zn1 O21 Zn2 171.93(8) . .
O14 Zn2 O21 C24 5.3(4) 2_745 .
O14 Zn2 O21 C24 -174.7(4) 4_585 .
O12 Zn2 O21 C24 -79.3(4) . .
O12 Zn2 O21 C24 100.7(4) 3_775 .
O21 Zn2 O21 C24 165(44) 3_775 .
O14 Zn2 O21 Zn1 129.96(19) 2_745 .
O14 Zn2 O21 Zn1 -50.04(19) 4_585 .
O12 Zn2 O21 Zn1 45.41(19) . .
O12 Zn2 O21 Zn1 -134.59(19) 3_775 .
O21 Zn2 O21 Zn1 -70(14) 3_775 .
C23 C21 C22 C23 -0.8(11) . 3_765
C24 C21 C22 C23 179.0(6) . 3_765
C22 C21 C23 C22 0.8(11) . 3_765
C24 C21 C23 C22 -178.9(6) . 3_765
Zn1 O21 C24 O22 -18.2(7) . .
Zn2 O21 C24 O22 102.6(6) . .
Zn1 O21 C24 C21 159.0(4) . .
Zn2 O21 C24 C21 -80.1(5) . .
C23 C21 C24 O22 163.2(6) . .
C22 C21 C24 O22 -16.6(9) . .
C23 C21 C24 O21 -14.0(8) . .
C22 C21 C24 O21 166.2(5) . .
C2 N1 C1 N2 1.9(15) . .
C4 N1 C1 N2 -178.7(11) . .
C3 N2 C1 N1 0.5(14) . .
C5 N2 C1 N1 178.8(11) . .
C1 N1 C2 C3 -3.4(17) . .
C4 N1 C2 C3 177.1(13) . .
C1 N2 C3 C2 -2.5(16) . .
C5 N2 C3 C2 179.2(13) . .
N1 C2 C3 N2 3.7(18) . .
C1 N2 C5 C6 -110.2(17) . .
C3 N2 C5 C6 68(2) . .
