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#$Date: 2017-12-05 05:28:25 +0200 (Tue, 05 Dec 2017) $
#$Revision: 203961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044940.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_7044940
loop_
_publ_author_name
'Atallah, Hala'
'mahmoud, Mahmoud'
'Jelle, Abdinoor'
'Lough, Alan'
'Hmadeh, Mohamad'
_publ_section_title
;
 Highly Stable Indium Based Metal Organic Framework for Efficient Arsenic
 Removal from Water
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03705H
_journal_year                    2017
_chemical_formula_moiety         'C10 H2 In O8, C4 H6 N2'
_chemical_formula_sum            'C14 H8 In N2 O8'
_chemical_formula_weight         447.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5808(3)
_cell_length_b                   12.5808(3)
_cell_length_c                   12.9625(3)
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      67.00
_cell_measurement_theta_min      4.97
_cell_volume                     2051.66(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40927
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.458
_diffrn_reflns_theta_max         67.458
_diffrn_reflns_theta_min         4.971
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    9.561
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         988
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+21.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                668
_reflns_number_total             988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03705h2.cif
_cod_data_source_block           d1584
_cod_original_cell_volume        2051.66(11)
_cod_database_code               7044940
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-x, y+1/2, -z+1/2'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'x, -y-1/2, z-1/2'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.7500 0.7500 0.0182(3) Uani 1 4 d S T P . .
O1 O 0.2379(4) 0.6353(4) 0.9028(3) 0.0311(11) Uani 1 1 d . . . . .
O2 O 0.1029(4) 0.6890(5) 0.8102(3) 0.0387(13) Uani 1 1 d . . . . .
C1 C 0.0653(7) 0.5696(7) 0.9458(4) 0.0368(18) Uani 1 1 d . U . . .
C2 C -0.0033(8) 0.5033(8) 0.8933(7) 0.041(3) Uani 1 2 d S TU P . .
H2 H -0.0049 0.5049 0.8201 0.049 Uiso 1 2 calc R U P . .
C3 C 0.1415(7) 0.6358(6) 0.8845(5) 0.0313(16) Uani 1 1 d . U . . .
C1S C 0.4529(16) 0.4448(14) 0.9561(11) 0.055(3) Uani 0.25 1 d G U P A -1
N1S N 0.5534(18) 0.4275(19) 1.003(2) 0.055(3) Uani 0.25 1 d DG U P A -1
C2S C 0.562(2) 0.497(2) 1.0891(17) 0.055(3) Uani 0.25 1 d G U P A -1
H2SA H 0.6209 0.5020 1.1345 0.066 Uiso 0.25 1 calc R U P A -1
C3S C 0.466(2) 0.557(2) 1.0955(14) 0.055(3) Uani 0.25 1 d G U P A -1
H3SA H 0.4506 0.6093 1.1459 0.066 Uiso 0.25 1 calc R U P A -1
N2S N 0.3991(15) 0.525(2) 1.0133(18) 0.055(3) Uani 0.25 1 d DG U P A -1
H2S H 0.3353 0.5499 1.0001 0.066 Uiso 0.25 1 calc R U P A -1
C4S C 0.414(3) 0.393(3) 0.8698(19) 0.055(3) Uani 0.25 1 d D U P A -1
H4SA H 0.4623 0.3348 0.8509 0.082 Uiso 0.25 1 calc R U P A -1
H4SB H 0.4086 0.4431 0.8123 0.082 Uiso 0.25 1 calc R U P A -1
H4SC H 0.3435 0.3636 0.8850 0.082 Uiso 0.25 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 In1 O2 97.56(8) 3_565 12_667
O2 In1 O2 97.56(8) 3_565 10_567
O2 In1 O2 137.5(2) 12_667 10_567
O2 In1 O2 137.5(2) 3_565 .
O2 In1 O2 97.56(8) 12_667 .
O2 In1 O2 97.56(8) 10_567 .
O2 In1 O1 56.23(18) 3_565 3_565
O2 In1 O1 140.93(17) 12_667 3_565
O2 In1 O1 78.99(17) 10_567 3_565
O2 In1 O1 88.31(18) . 3_565
O2 In1 O1 140.93(17) 3_565 10_567
O2 In1 O1 88.31(18) 12_667 10_567
O2 In1 O1 56.23(18) 10_567 10_567
O2 In1 O1 78.99(17) . 10_567
O1 In1 O1 130.61(14) 3_565 10_567
O2 In1 O1 78.99(17) 3_565 12_667
O2 In1 O1 56.23(18) 12_667 12_667
O2 In1 O1 88.31(18) 10_567 12_667
O2 In1 O1 140.93(17) . 12_667
O1 In1 O1 130.61(14) 3_565 12_667
O1 In1 O1 72.4(2) 10_567 12_667
O2 In1 O1 88.31(18) 3_565 .
O2 In1 O1 78.99(17) 12_667 .
O2 In1 O1 140.93(17) 10_567 .
O2 In1 O1 56.23(18) . .
O1 In1 O1 72.4(2) 3_565 .
O1 In1 O1 130.61(14) 10_567 .
O1 In1 O1 130.61(14) 12_667 .
O2 In1 C3 28.5(2) 3_565 3_565
O2 In1 C3 121.6(3) 12_667 3_565
O2 In1 C3 87.5(2) 10_567 3_565
O2 In1 C3 113.6(2) . 3_565
O1 In1 C3 27.8(2) 3_565 3_565
O1 In1 C3 143.4(2) 10_567 3_565
O1 In1 C3 105.24(19) 12_667 3_565
O1 In1 C3 79.56(17) . 3_565
O2 In1 C3 87.5(2) 3_565 12_667
O2 In1 C3 28.5(2) 12_667 12_667
O2 In1 C3 113.6(2) 10_567 12_667
O2 In1 C3 121.6(3) . 12_667
O1 In1 C3 143.4(2) 3_565 12_667
O1 In1 C3 79.56(17) 10_567 12_667
O1 In1 C3 27.8(2) 12_667 12_667
O1 In1 C3 105.24(19) . 12_667
C3 In1 C3 115.89(15) 3_565 12_667
O2 In1 C3 121.6(3) 3_565 10_567
O2 In1 C3 113.6(2) 12_667 10_567
O2 In1 C3 28.5(2) 10_567 10_567
O2 In1 C3 87.5(2) . 10_567
O1 In1 C3 105.24(19) 3_565 10_567
O1 In1 C3 27.8(2) 10_567 10_567
O1 In1 C3 79.56(17) 12_667 10_567
O1 In1 C3 143.4(2) . 10_567
C3 In1 C3 115.89(15) 3_565 10_567
C3 In1 C3 97.3(3) 12_667 10_567
O2 In1 C3 113.6(2) 3_565 .
O2 In1 C3 87.5(2) 12_667 .
O2 In1 C3 121.6(3) 10_567 .
O2 In1 C3 28.5(2) . .
O1 In1 C3 79.56(17) 3_565 .
O1 In1 C3 105.24(19) 10_567 .
O1 In1 C3 143.4(2) 12_667 .
O1 In1 C3 27.8(2) . .
C3 In1 C3 97.3(3) 3_565 .
C3 In1 C3 115.88(15) 12_667 .
C3 In1 C3 115.89(15) 10_567 .
C3 O1 In1 84.4(4) . .
C3 O2 In1 97.7(4) . .
C2 C1 C1 119.5(4) . 6_457
C2 C1 C3 118.4(5) . .
C1 C1 C3 121.7(4) 6_457 .
C1 C2 C1 120.9(8) 14_665 .
C1 C2 H2 119.5 14_665 .
C1 C2 H2 119.5 . .
O1 C3 O2 121.6(6) . .
O1 C3 C1 121.6(7) . .
O2 C3 C1 116.7(7) . .
O1 C3 In1 67.8(3) . .
O2 C3 In1 53.9(3) . .
C1 C3 In1 169.7(5) . .
C4S C1S N1S 126.0(5) . .
C4S C1S N2S 126.0(5) . .
N1S C1S N2S 108.0 . .
C1S N1S C2S 108.0 . .
C3S C2S N1S 108.0 . .
C3S C2S H2SA 126.0 . .
N1S C2S H2SA 126.0 . .
C2S C3S N2S 108.0 . .
C2S C3S H3SA 126.0 . .
N2S C3S H3SA 126.0 . .
C3S N2S C1S 108.0 . .
C3S N2S H2S 126.0 . .
C1S N2S H2S 126.0 . .
C1S C4S H4SA 109.5 . .
C1S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C1S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.151(5) 3_565
In1 O2 2.151(5) 12_667
In1 O2 2.151(5) 10_567
In1 O2 2.151(5) .
In1 O1 2.455(4) 3_565
In1 O1 2.455(4) 10_567
In1 O1 2.455(4) 12_667
In1 O1 2.455(4) .
In1 C3 2.639(6) 3_565
In1 C3 2.639(6) 12_667
In1 C3 2.639(6) 10_567
In1 C3 2.639(6) .
O1 C3 1.235(9) .
O2 C3 1.270(9) .
C1 C2 1.380(8) .
C1 C1 1.407(11) 6_457
C1 C3 1.498(9) .
C2 C1 1.380(8) 14_665
C2 H2 0.9500 .
C1S C4S 1.39(3) .
C1S N1S 1.4200 .
C1S N2S 1.4200 .
N1S C2S 1.4200 .
C2S C3S 1.4200 .
C2S H2SA 0.9500 .
C3S N2S 1.4200 .
C3S H3SA 0.9500 .
N2S H2S 0.8800 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2S H2S O1 0.88 2.06 2.85(2) 148.1
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
C1 C1 C2 C1 2(3) 6_457 14_665
C3 C1 C2 C1 175.1(8) . 14_665
In1 O1 C3 O2 -1.8(7) . .
In1 O1 C3 C1 175.2(7) . .
In1 O2 C3 O1 2.1(8) . .
In1 O2 C3 C1 -175.0(6) . .
C2 C1 C3 O1 -127.5(10) . .
C1 C1 C3 O1 45.8(17) 6_457 .
C2 C1 C3 O2 49.6(14) . .
C1 C1 C3 O2 -137.1(12) 6_457 .
C2 C1 C3 In1 27(4) . .
C1 C1 C3 In1 -160(3) 6_457 .
C4S C1S N1S C2S -179.99(14) . .
N2S C1S N1S C2S 0.0 . .
C1S N1S C2S C3S 0.0 . .
N1S C2S C3S N2S 0.0 . .
C2S C3S N2S C1S 0.0 . .
C4S C1S N2S C3S 179.99(14) . .
N1S C1S N2S C3S 0.0 . .
