#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036490.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_7036490
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 Cl2 O12 Zn3, 2(C6 H11 N2)'
_chemical_formula_sum            'C36 H34 Cl2 N4 O12 Zn3'
_chemical_formula_weight         981.68
_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/cc1j5j3b
_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                 108.228(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7216(7)
_cell_length_b                   9.4960(7)
_cell_length_c                   18.0900(11)
_cell_measurement_reflns_used    3346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1420
_cell_measurement_theta_min      3.9900
_cell_volume                     2075.7(2)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7356
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.698
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0605
_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)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2561
_reflns_number_total             3626
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7036490
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 0.79669(5) 0.95994(8) 0.07309(3) 0.0197(2) Uani 1 1 d .
Zn2 Zn 1.0000 1.0000 0.0000 0.0174(3) Uani 1 2 d S
Cl1 Cl 0.66224(14) 0.8481(3) 0.10191(11) 0.0580(6) Uani 1 1 d .
O11 O 1.1300(3) 0.8744(5) 0.0530(2) 0.0366(12) Uani 1 1 d .
O12 O 1.2765(3) 0.9163(5) 0.0142(2) 0.0376(12) Uani 1 1 d .
O13 O 1.4728(3) 0.5838(5) 0.3914(2) 0.0372(12) Uani 1 1 d .
O14 O 1.6104(3) 0.5704(5) 0.3399(2) 0.0309(11) Uani 1 1 d .
C11 C 1.3017(4) 0.7925(7) 0.1312(3) 0.0270(15) Uani 1 1 d .
C12 C 1.4144(5) 0.7769(8) 0.1411(3) 0.0382(19) Uani 1 1 d .
H12A H 1.4436 0.8087 0.1030 0.046 Uiso 1 1 calc R
C13 C 1.4822(5) 0.7142(8) 0.2077(3) 0.0375(19) Uani 1 1 d .
H13A H 1.5573 0.7045 0.2142 0.045 Uiso 1 1 calc R
C14 C 1.4410(5) 0.6661(7) 0.2641(3) 0.0273(15) Uani 1 1 d .
C15 C 1.3292(4) 0.6796(9) 0.2526(3) 0.043(2) Uani 1 1 d .
H15A H 1.2996 0.6458 0.2901 0.051 Uiso 1 1 calc R
C16 C 1.2615(5) 0.7415(8) 0.1873(4) 0.041(2) Uani 1 1 d .
H16A H 1.1863 0.7492 0.1808 0.050 Uiso 1 1 calc R
C17 C 1.2304(5) 0.8657(7) 0.0606(3) 0.0269(15) Uani 1 1 d .
C18 C 1.5138(5) 0.6027(7) 0.3375(3) 0.0274(15) Uani 1 1 d .
O21 O 0.8906(3) 0.8440(4) 0.0283(2) 0.0238(9) Uani 1 1 d .
O22 O 0.9403(4) 0.7345(5) 0.1421(3) 0.0496(14) Uani 1 1 d .
C21 C 0.9684(5) 0.6173(7) 0.0360(4) 0.0313(15) Uani 1 1 d .
C22 C 1.0251(5) 0.5043(7) 0.0799(4) 0.0344(16) Uani 1 1 d .
H22A H 1.0420 0.5059 0.1338 0.041 Uiso 1 1 calc R
C23 C 1.0567(5) 0.3894(8) 0.0443(3) 0.0372(17) Uani 1 1 d .
H23A H 1.0953 0.3157 0.0747 0.045 Uiso 1 1 calc R
C24 C 0.9326(5) 0.7379(7) 0.0739(4) 0.0301(16) Uani 1 1 d .
N1 N 0.9417(7) 0.7680(9) 0.3540(4) 0.077(3) Uani 1 1 d .
N2 N 0.8042(7) 0.9037(10) 0.3316(5) 0.081(2) Uani 1 1 d .
C1 C 0.8778(8) 0.8521(12) 0.3021(5) 0.078(3) Uani 1 1 d .
H1A H 0.8834 0.8717 0.2531 0.093 Uiso 1 1 calc R
C2 C 0.8153(12) 0.8589(19) 0.4012(8) 0.137(6) Uani 1 1 d .
H2A H 0.7745 0.8833 0.4339 0.164 Uiso 1 1 calc R
C3 C 0.9006(13) 0.7682(16) 0.4145(7) 0.127(5) Uani 1 1 d .
H3A H 0.9275 0.7135 0.4591 0.153 Uiso 1 1 calc R
C4 C 0.7137(10) 1.0026(14) 0.2944(7) 0.136(5) Uani 1 1 d U
H4A H 0.6729 1.0232 0.3297 0.204 Uiso 1 1 calc R
H4B H 0.6651 0.9609 0.2479 0.204 Uiso 1 1 calc R
H4C H 0.7441 1.0882 0.2815 0.204 Uiso 1 1 calc R
C5 C 1.0353(11) 0.6953(18) 0.3478(8) 0.154(6) Uani 1 1 d .
H5A H 1.0413 0.6066 0.3753 0.185 Uiso 1 1 calc R
H5B H 1.0236 0.6739 0.2934 0.185 Uiso 1 1 calc R
C6 C 1.1365(12) 0.7687(19) 0.3772(10) 0.194(9) Uani 1 1 d .
H6A H 1.1961 0.7097 0.3740 0.291 Uiso 1 1 calc R
H6B H 1.1478 0.7937 0.4306 0.291 Uiso 1 1 calc R
H6C H 1.1342 0.8526 0.3472 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'
Cl Cl 0.1484 0.1585 '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
O14 Zn1 O12 110.1(2) 2_755 3_775
O14 Zn1 O21 109.80(16) 2_755 .
O12 Zn1 O21 101.53(16) 3_775 .
O14 Zn1 Cl1 112.72(13) 2_755 .
O12 Zn1 Cl1 105.76(13) 3_775 .
O21 Zn1 Cl1 116.18(14) . .
O11 Zn2 O11 180.0 . 3_775
O11 Zn2 O13 95.37(18) . 4_575
O11 Zn2 O13 84.63(18) 3_775 4_575
O11 Zn2 O13 84.63(18) . 2_755
O11 Zn2 O13 95.37(18) 3_775 2_755
O13 Zn2 O13 180.00(9) 4_575 2_755
O11 Zn2 O21 91.41(15) . 3_775
O11 Zn2 O21 88.59(15) 3_775 3_775
O13 Zn2 O21 88.16(16) 4_575 3_775
O13 Zn2 O21 91.84(16) 2_755 3_775
O11 Zn2 O21 88.59(15) . .
O11 Zn2 O21 91.41(15) 3_775 .
O13 Zn2 O21 91.84(16) 4_575 .
O13 Zn2 O21 88.16(16) 2_755 .
O21 Zn2 O21 180.00(18) 3_775 .
C17 O11 Zn2 138.7(4) . .
C17 O12 Zn1 124.4(4) . 3_775
C18 O13 Zn2 144.6(4) . 2_745
C18 O14 Zn1 120.0(4) . 2_745
C16 C11 C12 118.5(5) . .
C16 C11 C17 122.4(5) . .
C12 C11 C17 119.1(5) . .
C13 C12 C11 119.7(6) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C12 C13 C14 121.1(6) . .
C12 C13 H13A 119.4 . .
C14 C13 H13A 119.4 . .
C13 C14 C15 118.4(5) . .
C13 C14 C18 121.7(5) . .
C15 C14 C18 119.8(5) . .
C16 C15 C14 121.0(6) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C15 C16 C11 121.2(6) . .
C15 C16 H16A 119.4 . .
C11 C16 H16A 119.4 . .
O11 C17 O12 125.2(5) . .
O11 C17 C11 117.1(5) . .
O12 C17 C11 117.7(5) . .
O13 C18 O14 125.4(5) . .
O13 C18 C14 117.2(5) . .
O14 C18 C14 117.4(5) . .
C24 O21 Zn1 110.5(4) . .
C24 O21 Zn2 120.2(3) . .
Zn1 O21 Zn2 103.16(18) . .
C23 C21 C22 118.1(6) 3_765 .
C23 C21 C24 121.2(6) 3_765 .
C22 C21 C24 120.7(6) . .
C21 C22 C23 120.9(6) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C21 C23 C22 121.1(6) 3_765 .
C21 C23 H23A 119.5 3_765 .
C22 C23 H23A 119.5 . .
O22 C24 O21 123.6(6) . .
O22 C24 C21 121.1(6) . .
O21 C24 C21 115.4(6) . .
C1 N1 C3 105.6(10) . .
C1 N1 C5 126.4(10) . .
C3 N1 C5 127.9(12) . .
C1 N2 C2 113.6(10) . .
C1 N2 C4 127.4(10) . .
C2 N2 C4 119.0(12) . .
N2 C1 N1 107.4(8) . .
N2 C1 H1A 126.3 . .
N1 C1 H1A 126.3 . .
N2 C2 C3 102.7(12) . .
N2 C2 H2A 128.7 . .
C3 C2 H2A 128.7 . .
C2 C3 N1 110.5(11) . .
C2 C3 H3A 124.7 . .
N1 C3 H3A 124.7 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N1 114.9(14) . .
C6 C5 H5A 108.5 . .
N1 C5 H5A 108.5 . .
C6 C5 H5B 108.5 . .
N1 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
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 O14 1.952(4) 2_755
Zn1 O12 1.955(4) 3_775
Zn1 O21 1.976(4) .
Zn1 Cl1 2.2096(18) .
Zn2 O11 2.021(4) .
Zn2 O11 2.021(4) 3_775
Zn2 O13 2.046(4) 4_575
Zn2 O13 2.046(4) 2_755
Zn2 O21 2.200(4) 3_775
Zn2 O21 2.200(4) .
O11 C17 1.244(6) .
O12 C17 1.260(7) .
O12 Zn1 1.955(4) 3_775
O13 C18 1.254(7) .
O13 Zn2 2.046(4) 2_745
O14 C18 1.253(6) .
O14 Zn1 1.952(4) 2_745
C11 C16 1.360(8) .
C11 C12 1.396(7) .
C11 C17 1.487(8) .
C12 C13 1.377(8) .
C12 H12A 0.9300 .
C13 C14 1.363(8) .
C13 H13A 0.9300 .
C14 C15 1.378(7) .
C14 C18 1.488(7) .
C15 C16 1.358(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
O21 C24 1.306(7) .
O22 C24 1.206(7) .
C21 C23 1.387(8) 3_765
C21 C22 1.395(8) .
C21 C24 1.479(9) .
C22 C23 1.389(9) .
C22 H22A 0.9300 .
C23 C21 1.387(8) 3_765
C23 H23A 0.9300 .
N1 C1 1.305(11) .
N1 C3 1.354(15) .
N1 C5 1.410(14) .
N2 C1 1.309(11) .
N2 C2 1.295(13) .
N2 C4 1.476(12) .
C1 H1A 0.9300 .
C2 C3 1.347(16) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.413(17) .
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
O11 Zn2 O11 C17 -150(100) 3_775 .
O13 Zn2 O11 C17 78.5(6) 4_575 .
O13 Zn2 O11 C17 -101.5(6) 2_755 .
O21 Zn2 O11 C17 -9.8(6) 3_775 .
O21 Zn2 O11 C17 170.2(6) . .
C16 C11 C12 C13 -1.7(11) . .
C17 C11 C12 C13 177.5(7) . .
C11 C12 C13 C14 0.4(12) . .
C12 C13 C14 C15 1.0(11) . .
C12 C13 C14 C18 -177.8(6) . .
C13 C14 C15 C16 -1.1(11) . .
C18 C14 C15 C16 177.7(7) . .
C14 C15 C16 C11 -0.2(12) . .
C12 C11 C16 C15 1.6(11) . .
C17 C11 C16 C15 -177.6(7) . .
Zn2 O11 C17 O12 -24.1(11) . .
Zn2 O11 C17 C11 154.4(5) . .
Zn1 O12 C17 O11 8.1(10) 3_775 .
Zn1 O12 C17 C11 -170.4(4) 3_775 .
C16 C11 C17 O11 -2.6(10) . .
C12 C11 C17 O11 178.3(6) . .
C16 C11 C17 O12 176.0(7) . .
C12 C11 C17 O12 -3.1(10) . .
Zn2 O13 C18 O14 -4.4(13) 2_745 .
Zn2 O13 C18 C14 174.3(5) 2_745 .
Zn1 O14 C18 O13 8.5(9) 2_745 .
Zn1 O14 C18 C14 -170.2(4) 2_745 .
C13 C14 C18 O13 168.0(7) . .
C15 C14 C18 O13 -10.8(10) . .
C13 C14 C18 O14 -13.2(10) . .
C15 C14 C18 O14 168.0(6) . .
O14 Zn1 O21 C24 74.3(4) 2_755 .
O12 Zn1 O21 C24 -169.2(4) 3_775 .
Cl1 Zn1 O21 C24 -55.1(4) . .
O14 Zn1 O21 Zn2 -55.5(2) 2_755 .
O12 Zn1 O21 Zn2 61.00(19) 3_775 .
Cl1 Zn1 O21 Zn2 175.14(9) . .
O11 Zn2 O21 C24 8.3(5) . .
O11 Zn2 O21 C24 -171.7(5) 3_775 .
O13 Zn2 O21 C24 103.6(5) 4_575 .
O13 Zn2 O21 C24 -76.4(5) 2_755 .
O21 Zn2 O21 C24 -158(100) 3_775 .
O11 Zn2 O21 Zn1 131.89(18) . .
O11 Zn2 O21 Zn1 -48.11(18) 3_775 .
O13 Zn2 O21 Zn1 -132.78(18) 4_575 .
O13 Zn2 O21 Zn1 47.22(18) 2_755 .
O21 Zn2 O21 Zn1 -34(76) 3_775 .
C23 C21 C22 C23 0.8(11) 3_765 .
C24 C21 C22 C23 178.6(6) . .
C21 C22 C23 C21 -0.8(11) . 3_765
Zn1 O21 C24 O22 -20.2(8) . .
Zn2 O21 C24 O22 99.8(7) . .
Zn1 O21 C24 C21 158.2(4) . .
Zn2 O21 C24 C21 -81.8(6) . .
C23 C21 C24 O22 169.3(6) 3_765 .
C22 C21 C24 O22 -8.4(10) . .
C23 C21 C24 O21 -9.2(9) 3_765 .
C22 C21 C24 O21 173.1(6) . .
C2 N2 C1 N1 0.2(14) . .
C4 N2 C1 N1 -179.4(10) . .
C3 N1 C1 N2 2.0(13) . .
C5 N1 C1 N2 -176.7(12) . .
C1 N2 C2 C3 -2.2(17) . .
C4 N2 C2 C3 177.3(11) . .
N2 C2 C3 N1 3.5(18) . .
C1 N1 C3 C2 -3.5(17) . .
C5 N1 C3 C2 175.2(14) . .
C1 N1 C5 C6 90.7(16) . .
C3 N1 C5 C6 -87.8(19) . .
