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#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109426.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_7109426
loop_
_publ_author_name
'Tamas Panda'
'Tanay Kundu'
'Rahul Banerjee'
_publ_section_title
;
 Structural isomerism leading to variable proton conductivity in
 indium(III) isophthalic acid based frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              6197
_journal_paper_doi               10.1039/c3cc41939h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16 H8 In O8, C2 H8 N'
_chemical_formula_sum            'C18 H16 In N O8'
_chemical_formula_weight         489.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8408(4)
_cell_length_b                   16.5349(3)
_cell_length_c                   9.94883(14)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.29
_cell_volume                     2605.86(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker, Apex CCD area Detector'
_diffrn_measurement_method       SMART
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0725
_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)+(0.1434P)²+2.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                4794
_reflns_number_total             7034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41939h.txt
_cod_data_source_block           In-IA-2D-1_final
_cod_original_cell_volume        2605.86(8)
_cod_database_code               7109426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
C1 C 0.3277(8) 0.0781(8) 0.3897(11) 0.068(3) Uani 1 1 d .
C2 C 0.3581(7) 0.0457(6) 0.5216(10) 0.0498(13) Uani 1 1 d .
C3 C 0.3292(5) 0.0761(4) 0.6418(15) 0.0676(15) Uani 1 1 d .
H3 H 0.2903 0.1182 0.6417 0.081 Uiso 1 1 calc R
C4 C 0.3576(7) 0.0447(7) 0.7635(11) 0.0587(15) Uani 1 1 d .
C5 C 0.4179(6) -0.0149(7) 0.7602(12) 0.0678(17) Uani 1 1 d .
H5 H 0.4395 -0.0325 0.8421 0.081 Uiso 1 1 calc R
C6 C 0.4467(5) -0.0483(4) 0.6538(10) 0.0584(18) Uani 1 1 d .
H6 H 0.4851 -0.0908 0.6581 0.070 Uiso 1 1 calc R
C7 C 0.4160(7) -0.0163(8) 0.5226(14) 0.074(2) Uani 1 1 d .
H7 H 0.4359 -0.0380 0.4423 0.088 Uiso 1 1 calc R
C8 C 0.3271(8) 0.0796(6) 0.8936(7) 0.050(2) Uani 1 1 d .
C9 C 0.3590(5) 0.2695(4) 0.1426(16) 0.0647(18) Uani 1 1 d D
C10 C 0.4017(5) 0.3505(4) 0.1708(7) 0.0498(13) Uani 1 1 d D
C11 C 0.3543(6) 0.4191(5) 0.1922(11) 0.074(2) Uani 1 1 d D
H11 H 0.2956 0.4174 0.1914 0.088 Uiso 1 1 calc R
C12 C 0.3985(6) 0.4926(5) 0.2157(11) 0.0676(15) Uani 1 1 d D
H12 H 0.3685 0.5385 0.2409 0.081 Uiso 1 1 calc R
C13 C 0.4772(6) 0.4968(6) 0.2030(9) 0.0678(17) Uani 1 1 d D
H13 H 0.5034 0.5469 0.2118 0.081 Uiso 1 1 calc R
C14 C 0.5282(5) 0.4270(5) 0.1755(6) 0.0587(15) Uani 1 1 d D
C15 C 0.4888(5) 0.3556(5) 0.1527(16) 0.073(2) Uani 1 1 d D
H15 H 0.5194 0.3106 0.1254 0.087 Uiso 1 1 calc R
C16 C 0.6222(7) 0.4326(7) 0.1534(19) 0.096(3) Uani 1 1 d D
C17 C 0.1285(9) 0.2965(7) 0.6422(18) 0.129(4) Uani 1 1 d .
H17C H 0.0736 0.3139 0.6131 0.194 Uiso 1 1 calc R
H17A H 0.1607 0.2789 0.5658 0.194 Uiso 1 1 calc R
H17B H 0.1571 0.3407 0.6852 0.194 Uiso 1 1 calc R
C18 C 0.0492(11) 0.2568(8) 0.8612(14) 0.129(4) Uani 1 1 d .
H18A H 0.0191 0.3035 0.8296 0.194 Uiso 1 1 calc R
H18B H 0.0791 0.2702 0.9421 0.194 Uiso 1 1 calc R
H18C H 0.0099 0.2139 0.8791 0.194 Uiso 1 1 calc R
In1 In 0.28902(3) 0.12699(2) 0.1433(2) 0.0462(2) Uani 1 1 d .
N1 N 0.1191(15) 0.2263(9) 0.742(2) 0.271(16) Uani 1 1 d .
H1A H 0.1692 0.2145 0.7795 0.325 Uiso 1 1 calc R
H1B H 0.0998 0.1819 0.6994 0.325 Uiso 1 1 calc R
O1 O 0.2838(6) 0.1384(7) 0.3873(9) 0.069(2) Uani 1 1 d .
O2 O 0.3498(5) 0.0430(5) 0.2830(6) 0.069(2) Uani 1 1 d .
O3 O 0.2815(3) 0.2638(3) 0.1359(12) 0.0758(19) Uani 1 1 d .
O4 O 0.4024(3) 0.2072(3) 0.1375(11) 0.0681(13) Uani 1 1 d .
O5 O 0.6563(5) 0.3683(5) 0.145(3) 0.112(2) Uani 1 1 d .
O6 O 0.6618(5) 0.4911(6) 0.1146(11) 0.112(2) Uani 1 1 d .
O7 O 0.2799(8) 0.1415(9) 0.8957(13) 0.099(4) Uani 1 1 d .
O8 O 0.3507(5) 0.0455(5) 1.0003(6) 0.066(2) 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'
In In -0.7276 1.3100 '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 C1 O2 121.4(12) . .
O1 C1 C2 119.6(10) . .
O2 C1 C2 119.0(10) . .
C3 C2 C7 119.2(10) . .
C3 C2 C1 121.7(9) . .
C7 C2 C1 119.2(10) . .
C2 C3 C4 120.8(6) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 118.2(9) . .
C5 C4 C8 121.4(10) . .
C3 C4 C8 120.3(10) . .
C6 C5 C4 125.3(11) . .
C6 C5 H5 117.4 . .
C4 C5 H5 117.4 . .
C5 C6 C7 117.2(7) . .
C5 C6 H6 121.4 . .
C7 C6 H6 121.4 . .
C2 C7 C6 119.2(10) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
O8 C8 O7 121.6(9) . .
O8 C8 C4 117.4(9) . .
O7 C8 C4 121.1(10) . .
O8 C8 In1 54.2(5) . 1_556
O7 C8 In1 67.4(7) . 1_556
C4 C8 In1 171.5(8) . 1_556
O3 C9 O4 119.1(6) . .
O3 C9 C10 121.2(6) . .
O4 C9 C10 119.4(7) . .
C11 C10 C15 120.7(8) . .
C11 C10 C9 120.7(8) . .
C15 C10 C9 117.9(7) . .
C10 C11 C12 117.5(9) . .
C10 C11 H11 121.3 . .
C12 C11 H11 121.3 . .
C13 C12 C11 121.3(9) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 122.2(9) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C15 C14 C13 118.3(8) . .
C15 C14 C16 119.0(8) . .
C13 C14 C16 122.3(9) . .
C14 C15 C10 119.1(9) . .
C14 C15 H15 120.4 . .
C10 C15 H15 120.4 . .
O5 C16 O6 116.8(11) . .
O5 C16 C14 113.7(10) . .
O6 C16 C14 127.2(11) . .
N1 C17 H17C 109.5 . .
N1 C17 H17A 109.5 . .
H17C C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O5 In1 O2 117.3(6) 4_455 .
O5 In1 O8 118.3(6) 4_455 1_554
O2 In1 O8 79.96(17) . 1_554
O5 In1 O4 141.4(2) 4_455 .
O2 In1 O4 92.2(3) . .
O8 In1 O4 89.4(3) 1_554 .
O5 In1 O3 84.9(3) 4_455 .
O2 In1 O3 132.6(3) . .
O8 In1 O3 128.1(4) 1_554 .
O4 In1 O3 56.54(18) . .
O5 In1 O1 87.4(7) 4_455 .
O2 In1 O1 55.3(3) . .
O8 In1 O1 135.2(3) 1_554 .
O4 In1 O1 90.4(4) . .
O3 In1 O1 87.3(4) . .
O5 In1 O7 86.9(8) 4_455 1_554
O2 In1 O7 135.9(3) . 1_554
O8 In1 O7 56.0(3) 1_554 1_554
O4 In1 O7 87.9(5) . 1_554
O3 In1 O7 82.4(5) . 1_554
O1 In1 O7 168.7(2) . 1_554
O5 In1 C8 104.1(7) 4_455 1_554
O2 In1 C8 107.8(3) . 1_554
O8 In1 C8 27.8(3) 1_554 1_554
O4 In1 C8 88.2(4) . 1_554
O3 In1 C8 105.9(4) . 1_554
O1 In1 C8 163.0(3) . 1_554
O7 In1 C8 28.2(3) 1_554 1_554
C17 N1 C18 106.9(10) . .
C17 N1 H1A 110.3 . .
C18 N1 H1A 110.3 . .
C17 N1 H1B 110.3 . .
C18 N1 H1B 110.3 . .
H1A N1 H1B 108.6 . .
C1 O1 In1 86.4(8) . .
C1 O2 In1 96.9(7) . .
C9 O3 In1 91.3(4) . .
C9 O4 In1 92.7(4) . .
C16 O5 In1 114.8(7) . 4
C8 O7 In1 84.5(7) . 1_556
C8 O8 In1 98.0(6) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.216(14) .
C1 O2 1.260(12) .
C1 C2 1.497(15) .
C2 C3 1.375(16) .
C2 C7 1.377(15) .
C3 C4 1.392(17) .
C3 H3 0.9300 .
C4 C5 1.373(15) .
C4 C8 1.498(13) .
C5 C6 1.278(14) .
C5 H5 0.9300 .
C6 C7 1.490(16) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O8 1.259(12) .
C8 O7 1.268(15) .
C8 In1 2.673(8) 1_556
C9 O3 1.232(8) .
C9 O4 1.240(8) .
C9 C10 1.527(10) .
C10 C11 1.375(11) .
C10 C15 1.394(11) .
C11 C12 1.422(13) .
C11 H11 0.9300 .
C12 C13 1.255(13) .
C12 H12 0.9300 .
C13 C14 1.435(11) .
C13 H13 0.9300 .
C14 C15 1.355(12) .
C14 C16 1.508(12) .
C15 H15 0.9300 .
C16 O5 1.196(12) .
C16 O6 1.217(13) .
C17 N1 1.534(18) .
C17 H17C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C18 N1 1.70(2) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
In1 O5 2.103(8) 4_455
In1 O2 2.189(7) .
In1 O8 2.190(8) 1_554
In1 O4 2.232(5) .
In1 O3 2.266(5) .
In1 O1 2.437(10) .
In1 O7 2.479(14) 1_554
In1 C8 2.673(8) 1_554
N1 H1A 0.9000 .
N1 H1B 0.9000 .
O5 In1 2.103(8) 4
O7 In1 2.479(14) 1_556
O8 In1 2.190(8) 1_556
