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#$Date: 2016-03-26 12:56:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180217 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110337.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_7110337
loop_
_publ_author_name
'Padmini Ramaswamy'
'Ryotaro Matsuda'
'Wataru Kosaka'
'George Akiyama'
'Hyung Joon Jeon'
'Susumu Kitagawa'
_publ_section_title
;
 Highly proton conductive nanoporous coordination polymers with sulfonic
 acid groups on the pore surface
;
_journal_name_full               Chem.Commun.
_journal_page_first              1144
_journal_paper_doi               10.1039/c3cc47980c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C17 H11 N2 O9 S Zn'
_chemical_formula_weight         484.71
_chemical_name_common            Zincsulfoisophthalate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.818(3)
_cell_length_b                   9.5436(19)
_cell_length_c                   15.309(3)
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.60
_cell_volume                     1813.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1597
_diffrn_reflns_av_sigmaI/netI    0.1652
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11873
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS;Sheldrick,1996
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle-like
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0582
_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)+(0.0199P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2200
_reflns_number_total             3141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47980c.txt
_cod_data_source_block           CompoundII
_cod_original_cell_volume        1813.2(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7110337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.46474(5) 0.07207(5) 0.83707(4) 0.01152(18) Uani 1 1 d .
S1 S 0.13432(10) 0.48794(12) 0.97990(8) 0.0116(3) Uani 1 1 d .
O5 O 0.0637(3) 0.6095(3) 0.9574(2) 0.0152(7) Uani 1 1 d .
O4 O 0.1904(3) 0.4589(4) 1.0845(2) 0.0208(9) Uani 1 1 d .
H4A H 0.1472 0.4288 1.1033 0.031 Uiso 1 1 calc R
O6 O 0.0837(3) 0.3638(3) 0.9228(3) 0.0215(9) Uani 1 1 d .
C14 C 0.3462(4) 0.8569(5) 0.8723(3) 0.0116(10) Uani 1 1 d .
O9 O 0.2720(3) 0.9405(3) 0.8534(3) 0.0205(8) Uani 1 1 d .
O10 O 0.4367(3) 0.8845(3) 0.8710(2) 0.0172(8) Uani 1 1 d .
O3 O 0.5047(3) 0.3677(3) 0.8500(2) 0.0166(8) Uani 1 1 d .
O1 O 0.4010(3) 0.0794(4) 0.6920(3) 0.0167(8) Uani 1 1 d D
O2 O 0.4018(3) 0.2182(3) 0.8829(2) 0.0154(8) Uani 1 1 d .
N1 N 0.6245(3) 0.0615(4) 0.8737(3) 0.0121(9) Uani 1 1 d .
C2 C 0.7918(4) -0.0626(5) 0.9546(3) 0.0159(11) Uani 1 1 d .
H2 H 0.8284 -0.1427 0.9868 0.019 Uiso 1 1 calc R
C3 C 0.8480(4) 0.0482(5) 0.9381(3) 0.0145(11) Uani 1 1 d .
C12 C 0.2377(4) 0.5344(5) 0.9452(3) 0.0092(10) Uani 1 1 d .
C4 C 0.7887(4) 0.1621(5) 0.8843(3) 0.0122(10) Uani 1 1 d .
H4 H 0.8227 0.2356 0.8690 0.015 Uiso 1 1 calc R
C8 C 0.3771(4) 0.4605(5) 0.9016(3) 0.0114(10) Uani 1 1 d .
C7 C 0.4344(4) 0.3428(5) 0.8777(3) 0.0125(10) Uani 1 1 d .
C13 C 0.2993(4) 0.4284(4) 0.9339(3) 0.0103(10) Uani 1 1 d .
H13 H 0.2891 0.3362 0.9477 0.012 Uiso 1 1 calc R
C5 C 0.6784(4) 0.1643(5) 0.8539(3) 0.0127(11) Uani 1 1 d .
H5 H 0.6395 0.2407 0.8178 0.015 Uiso 1 1 calc R
C1 C 0.6814(4) -0.0527(5) 0.9229(3) 0.0151(11) Uani 1 1 d .
H1 H 0.6452 -0.1261 0.9356 0.018 Uiso 1 1 calc R
C6 C 0.9670(4) 0.0517(5) 0.9766(3) 0.0156(11) Uani 1 1 d .
H6 H 0.9977 0.1333 0.9668 0.025(15) Uiso 1 1 calc R
C9 C 0.3955(4) 0.6003(5) 0.8863(3) 0.0107(10) Uani 1 1 d .
H9 H 0.4500 0.6227 0.8687 0.013 Uiso 1 1 calc R
C11 C 0.2514(4) 0.6734(5) 0.9241(3) 0.0129(11) Uani 1 1 d .
H11 H 0.2065 0.7432 0.9279 0.016 Uiso 1 1 calc R
C10 C 0.3323(4) 0.7064(5) 0.8973(3) 0.0103(10) Uani 1 1 d .
N100 N 0.1115 0.1065 0.7246 0.0173(9) Uiso 1 1 d .
C100 C 0.0367 0.0813 0.7695 0.0270(13) Uiso 1 1 d .
C101 C 0.1302 0.2583 0.7138 0.0242(12) Uiso 1 1 d .
O100 O 0.0819 0.1090 0.8490 1.84(11) Uiso 1 1 d .
C102 C 0.1796 0.0724 0.7672 1.55(11) Uiso 1 1 d .
H1A H 0.418(5) 0.017(5) 0.660(4) 0.045(19) Uiso 1 1 d D
H1B H 0.334(2) 0.056(6) 0.665(4) 0.06(2) Uiso 1 1 d 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'
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'
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
O2 Zn1 O10 113.08(13) . 1_545
O2 Zn1 O1 109.28(15) . .
O10 Zn1 O1 106.63(14) 1_545 .
O2 Zn1 N1 123.02(15) . .
O10 Zn1 N1 101.55(15) 1_545 .
O1 Zn1 N1 101.73(16) . .
O6 S1 O5 114.3(2) . .
O6 S1 O4 112.7(2) . .
O5 S1 O4 112.68(19) . .
O6 S1 C12 105.09(19) . .
O5 S1 C12 105.8(2) . .
O4 S1 C12 105.3(2) . .
O9 C14 O10 125.4(4) . .
O9 C14 C10 119.2(4) . .
O10 C14 C10 115.4(4) . .
C14 O9 C102 147.8(3) . 1_565
C14 O10 Zn1 120.0(3) . 1_565
C7 O2 Zn1 114.7(3) . .
C5 N1 C1 117.8(4) . .
C5 N1 Zn1 123.0(3) . .
C1 N1 Zn1 119.1(3) . .
C1 C2 C3 119.9(5) . .
C4 C3 C2 117.8(5) . .
C4 C3 C6 118.6(4) . .
C2 C3 C6 123.5(5) . .
C13 C12 C11 120.9(4) . .
C13 C12 S1 118.2(3) . .
C11 C12 S1 120.8(3) . .
C5 C4 C3 119.1(4) . .
C9 C8 C13 119.5(4) . .
C9 C8 C7 121.1(4) . .
C13 C8 C7 119.3(4) . .
O3 C7 O2 123.1(4) . .
O3 C7 C8 120.9(4) . .
O2 C7 C8 115.9(4) . .
C12 C13 C8 119.6(4) . .
N1 C5 C4 123.4(5) . .
N1 C1 C2 121.8(4) . .
C6 C6 C3 125.3(6) 3_757 .
C10 C9 C8 120.2(4) . .
C10 C11 C12 119.5(4) . .
C11 C10 C9 120.0(4) . .
C11 C10 C14 119.8(4) . .
C9 C10 C14 120.0(4) . .
C102 N100 C100 108.125(16) . .
C102 N100 C101 104.176(9) . .
C100 N100 C101 113.336(1) . .
O100 C100 N100 107.02(2) . .
O100 C100 C102 86.94(3) . .
N100 C100 C102 26.534(11) . .
N100 C101 C102 27.773(11) . .
N100 C102 O9 153.32(11) . 1_545
N100 C102 C101 48.051(4) . .
O9 C102 C101 156.50(11) 1_545 .
N100 C102 C100 45.341(13) . .
O9 C102 C100 113.09(10) 1_545 .
C101 C102 C100 78.540(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.932(3) .
Zn1 O10 1.949(3) 1_545
Zn1 O1 1.999(4) .
Zn1 N1 2.027(4) .
S1 O6 1.456(3) .
S1 O5 1.457(3) .
S1 O4 1.467(3) .
S1 C12 1.786(4) .
C14 O9 1.229(5) .
C14 O10 1.287(5) .
C14 C10 1.520(6) .
O9 C102 1.864(3) 1_565
O10 Zn1 1.949(3) 1_565
O3 C7 1.241(5) .
O2 C7 1.287(5) .
N1 C5 1.344(5) .
N1 C1 1.361(6) .
C2 C1 1.385(7) .
C2 C3 1.399(6) .
C3 C4 1.392(6) .
C3 C6 1.483(7) .
C12 C13 1.380(6) .
C12 C11 1.397(6) .
C4 C5 1.385(6) .
C8 C9 1.397(6) .
C8 C13 1.401(6) .
C8 C7 1.509(6) .
C6 C6 1.320(9) 3_757
C9 C10 1.395(6) .
C11 C10 1.386(6) .
N100 C102 0.9359(3) .
N100 C100 1.4902(3) .
N100 C101 1.4939(3) .
C100 O100 1.1286(4) .
C100 C102 1.9911(4) .
C101 C102 1.9474(4) .
C102 O9 1.864(3) 1_545
