#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342064.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_4342064
loop_
_publ_author_name
'Sanda, Suresh'
'Biswas, Soumava'
'Konar, Sanjit'
_publ_section_title
;
 Study of Proton Conductivity of a 2D Flexible MOF and a 1D Coordination
 Polymer at Higher Temperature.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1218
_journal_page_last               1222
_journal_paper_doi               10.1021/ic502098h
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C15 H9 N2 O4 S2 Zn, 2(O)'
_chemical_formula_sum            'C15 H9 N2 O6 S2 Zn'
_chemical_formula_weight         442.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.363(4)
_cell_angle_beta                 99.060(4)
_cell_angle_gamma                112.882(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3806(6)
_cell_length_b                   9.3367(8)
_cell_length_c                   14.1223(11)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.38
_cell_volume                     881.53(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8070
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0560
_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)+(0.0500P)²+5.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                3949
_reflns_number_total             4035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502098h_si_003.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342064--4342065.cif.
;
_cod_original_cell_volume        881.53(12)
_cod_database_code               4342064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.81391(7) 0.80525(5) 0.22013(3) 0.01561(15) Uani 1 1 d .
S1 S 0.72829(16) 0.58846(12) 0.11461(8) 0.0199(2) Uani 1 1 d .
S2 S 0.80514(18) 0.97353(13) 0.10244(8) 0.0252(3) Uani 1 1 d .
O1 O 1.0910(5) 0.9035(4) 0.2959(2) 0.0235(6) Uani 1 1 d .
O2 O 1.0319(5) 0.6896(4) 0.3719(3) 0.0278(7) Uani 1 1 d .
O3 O 0.7049(5) 0.8267(4) 0.3357(2) 0.0291(7) Uani 1 1 d .
O4 O 0.3934(5) 0.7823(4) 0.2639(3) 0.0309(8) Uani 1 1 d .
C1 C 0.6085(6) 0.4203(5) 0.1654(3) 0.0177(8) Uani 1 1 d .
C2 C 0.5273(7) 0.2768(5) 0.1078(3) 0.0221(9) Uani 1 1 d .
H2 H 0.5493 0.2722 0.0450 0.026 Uiso 1 1 calc R
C3 C 0.4156(7) 0.1440(5) 0.1458(3) 0.0247(9) Uani 1 1 d .
H3 H 0.3570 0.0502 0.1067 0.030 Uiso 1 1 calc R
N1 N 0.3883(6) 0.1450(5) 0.2372(3) 0.0254(8) Uani 1 1 d .
C5 C 0.4689(8) 0.2824(6) 0.2963(4) 0.0321(11) Uani 1 1 d .
H5 H 0.4477 0.2826 0.3595 0.039 Uiso 1 1 calc R
C6 C 0.5795(8) 0.4176(6) 0.2621(4) 0.0300(10) Uani 1 1 d .
H6 H 0.6369 0.5096 0.3028 0.036 Uiso 1 1 calc R
C7 C 0.9298(6) 1.1639(5) 0.1515(3) 0.0220(9) Uani 1 1 d .
C8 C 0.9522(8) 1.2142(6) 0.2474(4) 0.0319(11) Uani 1 1 d .
H8 H 0.9007 1.1423 0.2908 0.038 Uiso 1 1 calc R
C9 C 1.0510(11) 1.3714(7) 0.2787(5) 0.0477(16) Uani 1 1 d .
H9 H 1.0641 1.4044 0.3431 0.057 Uiso 1 1 calc R
N2 N 1.1260(8) 1.4740(7) 0.2191(4) 0.0471(13) Uani 1 1 d .
C11 C 1.1135(9) 1.4290(7) 0.1248(5) 0.0395(13) Uani 1 1 d .
H11 H 1.1739 1.5018 0.0835 0.047 Uiso 1 1 calc R
C12 C 1.0132(8) 1.2788(7) 0.0929(4) 0.0359(12) Uani 1 1 d .
H12 H 0.9986 1.2499 0.0278 0.043 Uiso 1 1 calc R
C13 C 1.1400(6) 0.8243(5) 0.3630(3) 0.0184(8) Uani 1 1 d .
C14 C 1.3291(6) 0.9151(4) 0.4322(3) 0.0141(7) Uani 1 1 d .
C15 C 1.3140(6) 0.9962(5) 0.5117(3) 0.0183(8) Uani 1 1 d .
H15 H 1.1898 0.9938 0.5190 0.022 Uiso 1 1 calc R
C16 C 1.5164(6) 0.9178(5) 0.4181(3) 0.0166(8) Uani 1 1 d .
C17 C 0.5340(6) 0.8323(5) 0.3314(3) 0.0183(8) Uani 1 1 d .
O9 O 0.3364(13) 0.3730(11) 0.4961(6) 0.107(3) Uani 1 1 d .
O11 O 0.8579(17) 0.4637(14) 0.4874(9) 0.153(4) 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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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'
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 90.27(14) . .
O3 Zn1 S1 129.12(11) . .
O1 Zn1 S1 119.24(10) . .
O3 Zn1 S2 117.26(11) . .
O1 Zn1 S2 104.41(10) . .
S1 Zn1 S2 95.72(4) . .
C1 S1 Zn1 111.26(15) . .
C7 S2 Zn1 109.85(17) . .
C13 O1 Zn1 116.6(3) . .
C17 O3 Zn1 122.7(3) . .
C2 C1 C6 117.5(4) . .
C2 C1 S1 119.0(3) . .
C6 C1 S1 123.4(3) . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
N1 C3 C2 122.1(4) . .
N1 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 N1 C5 120.5(4) . .
C6 C5 N1 119.8(5) . .
C6 C5 H5 120.1 . .
N1 C5 H5 120.1 . .
C5 C6 C1 120.9(5) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
C12 C7 C8 115.7(4) . .
C12 C7 S2 119.3(4) . .
C8 C7 S2 124.9(4) . .
C9 C8 C7 120.1(5) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
N2 C9 C8 120.8(6) . .
N2 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 N2 C11 121.0(6) . .
C12 C11 N2 118.7(5) . .
C12 C11 H11 120.6 . .
N2 C11 H11 120.6 . .
C11 C12 C7 123.5(5) . .
C11 C12 H12 118.3 . .
C7 C12 H12 118.3 . .
O2 C13 O1 122.2(4) . .
O2 C13 C14 122.8(4) . .
O1 C13 C14 114.8(4) . .
C15 C14 C16 121.0(4) . .
C15 C14 C13 117.0(4) . .
C16 C14 C13 122.0(4) . .
C14 C15 C16 121.0(4) . 2_876
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 2_876 .
C15 C16 C14 118.0(4) 2_876 .
C15 C16 C17 120.8(4) 2_876 1_655
C14 C16 C17 121.2(4) . 1_655
O4 C17 O3 126.9(4) . .
O4 C17 C16 119.3(4) . 1_455
O3 C17 C16 113.7(4) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.969(4) .
Zn1 O1 1.994(3) .
Zn1 S1 2.2984(11) .
Zn1 S2 2.3249(12) .
S1 C1 1.714(4) .
S2 C7 1.719(5) .
O1 C13 1.307(5) .
O2 C13 1.221(5) .
O3 C17 1.274(5) .
O4 C17 1.223(6) .
C1 C2 1.410(6) .
C1 C6 1.414(6) .
C2 C3 1.371(6) .
C2 H2 0.9300 .
C3 N1 1.338(6) .
C3 H3 0.9300 .
N1 C5 1.377(7) .
C5 C6 1.358(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.379(7) .
C7 C8 1.386(7) .
C8 C9 1.385(8) .
C8 H8 0.9300 .
C9 N2 1.306(9) .
C9 H9 0.9300 .
N2 C11 1.366(8) .
C11 C12 1.332(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.495(6) .
C14 C15 1.383(6) .
C14 C16 1.418(5) .
C15 C16 1.408(6) 2_876
C15 H15 0.9300 .
C16 C15 1.408(6) 2_876
C16 C17 1.496(6) 1_655
C17 C16 1.496(6) 1_455
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_4
O3 Zn1 S1 C1 -19.9(2) .
O1 Zn1 S1 C1 97.65(19) .
S2 Zn1 S1 C1 -152.31(16) .
O3 Zn1 S2 C7 57.1(2) .
O1 Zn1 S2 C7 -40.81(19) .
S1 Zn1 S2 C7 -162.99(17) .
O3 Zn1 O1 C13 66.9(3) .
S1 Zn1 O1 C13 -69.7(3) .
S2 Zn1 O1 C13 -174.8(3) .
O1 Zn1 O3 C17 155.8(4) .
S1 Zn1 O3 C17 -74.9(4) .
S2 Zn1 O3 C17 49.4(4) .
Zn1 S1 C1 C2 173.7(3) .
Zn1 S1 C1 C6 -3.9(4) .
C6 C1 C2 C3 3.7(7) .
S1 C1 C2 C3 -174.0(4) .
C1 C2 C3 N1 -3.0(7) .
C2 C3 N1 C5 1.5(7) .
C3 N1 C5 C6 -1.0(7) .
N1 C5 C6 C1 1.9(8) .
C2 C1 C6 C5 -3.2(7) .
S1 C1 C6 C5 174.4(4) .
Zn1 S2 C7 C12 154.0(4) .
Zn1 S2 C7 C8 -27.0(5) .
C12 C7 C8 C9 0.8(8) .
S2 C7 C8 C9 -178.2(4) .
C7 C8 C9 N2 -0.7(9) .
C8 C9 N2 C11 -1.6(10) .
C9 N2 C11 C12 3.7(9) .
N2 C11 C12 C7 -3.7(9) .
C8 C7 C12 C11 1.5(8) .
S2 C7 C12 C11 -179.5(5) .
Zn1 O1 C13 O2 8.5(6) .
Zn1 O1 C13 C14 -166.7(3) .
O2 C13 C14 C15 -87.7(5) .
O1 C13 C14 C15 87.5(5) .
O2 C13 C14 C16 91.8(5) .
O1 C13 C14 C16 -93.0(5) .
C16 C14 C15 C16 -0.9(7) 2_876
C13 C14 C15 C16 178.6(4) 2_876
C15 C14 C16 C15 0.9(7) 2_876
C13 C14 C16 C15 -178.6(4) 2_876
C15 C14 C16 C17 -179.1(4) 1_655
C13 C14 C16 C17 1.5(6) 1_655
Zn1 O3 C17 O4 22.8(7) .
Zn1 O3 C17 C16 -153.7(3) 1_455
