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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/7/11/03/7110336.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_7110336
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            'C21 H12 N3 O10 S Zn'
_chemical_formula_weight         563.77
_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                 90.784(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.642(4)
_cell_length_b                   16.575(8)
_cell_length_c                   19.660(9)
_cell_measurement_reflns_used    5338
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.61
_cell_volume                     3142(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS;Sheldrick,1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1490P)²+3.1092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                4499
_reflns_number_total             5338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47980c.txt
_cod_data_source_block           CompoundI
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7110336
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 0.41781(6) 0.07892(4) 0.06253(3) 0.0342(3) Uani 1 1 d .
S1 S -0.0091(2) 0.23596(16) -0.19794(10) 0.0697(6) Uani 1 1 d .
O1 O 0.2593(4) 0.0945(3) 0.0039(2) 0.0379(9) Uani 1 1 d .
N1 N 0.4453(5) -0.0085(3) 0.1347(2) 0.0364(10) Uani 1 1 d .
N2 N 0.5587(5) -0.3219(3) 0.3741(3) 0.0403(11) Uani 1 1 d .
O3 O 0.1232(6) 0.2681(6) -0.1897(4) 0.110(3) Uani 1 1 d .
O4 O -0.1169(7) 0.2897(6) -0.2139(4) 0.127(4) Uani 1 1 d .
O7 O -0.4015(5) 0.0757(2) 0.0191(2) 0.0404(10) Uiso 1 1 d .
O5 O -0.0064(18) 0.1721(7) -0.2471(4) 0.209(8) Uani 1 1 d .
H5 H 0.0457 0.1362 -0.2337 0.314 Uiso 1 1 calc R
C1 C -0.0520(6) 0.1883(4) -0.1190(3) 0.0479(15) Uani 1 1 d .
O6 O 0.1159(4) 0.0781(3) 0.0911(2) 0.0453(11) Uani 1 1 d .
C2 C 0.1390(6) 0.0942(3) 0.0311(3) 0.0349(12) Uani 1 1 d .
C6 C 0.0221(5) 0.1213(3) -0.0170(3) 0.0331(11) Uani 1 1 d .
C7 C 0.4927(6) -0.1269(4) 0.2343(3) 0.0402(13) Uani 1 1 d .
C8 C 0.3688(7) -0.0821(4) 0.2311(3) 0.0481(16) Uani 1 1 d .
H8 H 0.2997 -0.0913 0.2628 0.058 Uiso 1 1 calc R
C10 C 0.0536(5) 0.1575(4) -0.0776(3) 0.0395(13) Uani 1 1 d .
H10 H 0.1455 0.1614 -0.0911 0.047 Uiso 1 1 calc R
C13 C 0.5648(7) -0.0494(4) 0.1377(3) 0.0442(14) Uani 1 1 d .
H13 H 0.6323 -0.0382 0.1057 0.053 Uiso 1 1 calc R
C16 C 0.3495(6) -0.0248(4) 0.1815(3) 0.0483(15) Uani 1 1 d .
H16 H 0.2666 0.0039 0.1802 0.058 Uiso 1 1 calc R
C18 C 0.5921(7) -0.1077(4) 0.1865(3) 0.0437(13) Uani 1 1 d .
H18 H 0.6773 -0.1341 0.1873 0.052 Uiso 1 1 calc R
C3 C -0.1898(6) 0.1830(4) -0.0987(3) 0.0429(14) Uani 1 1 d .
H3 H -0.2599 0.2063 -0.1251 0.051 Uiso 1 1 calc R
C9 C -0.1167(5) 0.1099(3) 0.0021(3) 0.0321(11) Uani 1 1 d .
H9 H -0.1383 0.0811 0.0411 0.039 Uiso 1 1 calc R
C5 C -0.2218(5) 0.1432(4) -0.0396(3) 0.0356(12) Uani 1 1 d .
O2 O -0.4553(4) 0.1886(3) -0.0351(3) 0.0533(12) Uani 1 1 d .
C4 C -0.3718(5) 0.1356(4) -0.0180(3) 0.0385(13) Uani 1 1 d .
C14 C 0.4049(7) -0.2405(5) 0.3074(4) 0.0554(17) Uani 1 1 d .
H14 H 0.3146 -0.2301 0.2927 0.066 Uiso 1 1 calc R
C12 C 0.5152(7) -0.1931(4) 0.2841(3) 0.0435(14) Uani 1 1 d .
C15 C 0.6483(7) -0.2121(4) 0.3080(4) 0.0491(15) Uani 1 1 d .
H15 H 0.7242 -0.1819 0.2942 0.059 Uiso 1 1 calc R
O100 O 0.8818(8) 0.0865(5) 0.1797(4) 0.100(2) Uani 1 1 d .
O200 O 0.913(2) -0.0348(9) 0.2786(7) 0.213(7) Uani 1 1 d .
C17 C 0.4314(8) -0.3018(4) 0.3516(3) 0.0493(15) Uiso 1 1 d .
H17 H 0.3566 -0.3317 0.3672 0.059 Uiso 1 1 calc R
C11 C 0.6664(7) -0.2763(4) 0.3522(3) 0.0493(15) Uiso 1 1 d .
H11 H 0.7555 -0.2887 0.3675 0.059 Uiso 1 1 calc R
C103 C 0.5095 0.0743 0.3589 0.90(10) Uani 1 1 d .
O101 O 0.6296 0.0638 0.3126 0.72(6) Uani 1 1 d .
C101 C 0.3301 -0.0261 0.3972 0.60(5) Uani 1 1 d .
C102 C 0.5561 -0.0419 0.4096 0.60(5) Uani 1 1 d .
N100 N 0.4814 0.0005 0.3959 0.90(10) 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'
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
O1 Zn1 O7 116.75(18) . 1_655
O1 Zn1 N1 127.39(18) . .
O7 Zn1 N1 100.13(18) 1_655 .
O1 Zn1 N2 109.49(18) . 2_655
O7 Zn1 N2 101.20(18) 1_655 2_655
N1 Zn1 N2 97.6(2) . 2_655
O3 S1 O4 117.4(6) . .
O3 S1 O5 109.7(8) . .
O4 S1 O5 109.8(9) . .
O3 S1 C1 106.8(4) . .
O4 S1 C1 107.1(4) . .
O5 S1 C1 105.3(4) . .
C2 O1 Zn1 117.8(4) . .
C13 N1 C16 118.0(5) . .
C13 N1 Zn1 119.5(4) . .
C16 N1 Zn1 122.4(4) . .
C17 N2 C11 117.2(6) . .
C17 N2 Zn1 119.1(4) . 2_645
C11 N2 Zn1 123.7(4) . 2_645
C4 O7 Zn1 116.1(4) . 1_455
C10 C1 C3 120.2(6) . .
C10 C1 S1 119.4(4) . .
C3 C1 S1 120.4(5) . .
O6 C2 O1 125.1(5) . .
O6 C2 C6 120.9(5) . .
O1 C2 C6 113.9(5) . .
C10 C6 C9 120.8(5) . .
C10 C6 C2 119.7(5) . .
C9 C6 C2 119.5(5) . .
C18 C7 C8 116.3(6) . .
C18 C7 C12 121.3(6) . .
C8 C7 C12 122.4(6) . .
C16 C8 C7 120.2(6) . .
C6 C10 C1 119.9(5) . .
N1 C13 C18 122.6(6) . .
N1 C16 C8 122.7(6) . .
C13 C18 C7 120.2(6) . .
C5 C3 C1 119.8(5) . .
C6 C9 C5 118.2(5) . .
C3 C5 C9 120.8(5) . .
C3 C5 C4 120.1(5) . .
C9 C5 C4 119.1(5) . .
O2 C4 O7 124.2(5) . .
O2 C4 C5 119.0(5) . .
O7 C4 C5 116.7(5) . .
C17 C14 C12 119.4(6) . .
C15 C12 C14 117.4(6) . .
C15 C12 C7 120.9(6) . .
C14 C12 C7 121.6(6) . .
C11 C15 C12 119.5(6) . .
N2 C17 C14 124.0(7) . .
N2 C11 C15 122.5(6) . .
N100 C103 O101 111.057(18) . .
C102 N100 C103 124.54(2) . .
C102 N100 C101 117.39(3) . .
C103 N100 C101 115.952(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.918(4) .
Zn1 O7 1.951(5) 1_655
Zn1 N1 2.043(5) .
Zn1 N2 2.073(5) 2_655
S1 O3 1.390(7) .
S1 O4 1.401(7) .
S1 O5 1.435(10) .
S1 C1 1.795(7) .
O1 C2 1.283(7) .
N1 C13 1.338(8) .
N1 C16 1.339(8) .
N2 C17 1.341(9) .
N2 C11 1.359(9) .
N2 Zn1 2.073(5) 2_645
O7 C4 1.268(7) .
O7 Zn1 1.951(5) 1_455
C1 C10 1.392(8) .
C1 C3 1.395(9) .
O6 C2 1.234(7) .
C2 C6 1.528(8) .
C6 C10 1.373(8) .
C6 C9 1.407(7) .
C7 C18 1.389(9) .
C7 C8 1.408(9) .
C7 C12 1.484(9) .
C8 C16 1.373(10) .
C13 C18 1.385(9) .
C3 C5 1.375(9) .
C9 C5 1.408(7) .
C5 C4 1.517(7) .
O2 C4 1.236(7) .
C14 C17 1.359(10) .
C14 C12 1.404(9) .
C12 C15 1.397(9) .
C15 C11 1.382(10) .
C103 N100 1.4505(5) .
C103 O101 1.4930(5) .
C101 N100 1.5245(6) .
C102 N100 1.0394(3) .
