#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:37:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236496.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_7236496
loop_
_publ_author_name
'Krüger, Martin'
'Albat, Martin'
'Inge, A. Ken'
'Stock, Norbert'
_publ_section_title
;
 Investigation of the effect of polar functional groups on the crystal
 structures of indium MOFs
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4622
_journal_paper_doi               10.1039/C7CE01067B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C36 H12 In3 N9 O28'
_chemical_formula_weight         1363.01
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.89470(10)
_cell_length_b                   24.89470(10)
_cell_length_c                   24.89470(10)
_cell_measurement_reflns_used    25161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9000
_cell_measurement_theta_min      1.9400
_cell_volume                     15428.39(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.942
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45559
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       cube
_exptl_crystal_F_000             5296
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(18)
_refine_ls_extinction_coef       0.00023(7)
_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   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+9.0465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2843
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01067b2.cif
_cod_data_source_block           In-bdc-NH2NO2
_cod_original_cell_volume        15428.39(19)
_cod_database_code               7236496
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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_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 0.29366(2) 0.29366(2) 0.60621(2) 0.02806(18) Uani 1 2 d S T P . .
O1 O 0.32655(19) 0.32655(19) 0.67345(19) 0.0262(16) Uani 1 6 d S T P . .
O2 O 0.2629(2) 0.2629(2) 0.5345(2) 0.0643(19) Uani 1 2 d S T P . .
O3 O 0.2035(3) 0.2035(3) 0.5647(4) 0.118(4) Uani 1 2 d S T P . .
O4 O 0.1385(2) 0.2014(3) 0.28640(17) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.2868(4) 0.37108(19) 0.5669(2) 0.090(2) Uani 1 1 d . . . . .
C1 C 0.2285(5) 0.2285(5) 0.5282(5) 0.100(5) Uani 1 2 d S T P . .
C2 C 0.2153(4) 0.2153(4) 0.4704(5) 0.089(4) Uani 1 2 d S T P C .
C3 C 0.1766(6) 0.2418(5) 0.4426(4) 0.136(5) Uani 1 1 d . U . . .
H3 H 0.1561 0.2677 0.4599 0.204 Uiso 0.5 1 calc R U P A 1
C4 C 0.1669(10) 0.2309(9) 0.3885(7) 0.134(5) Uani 0.5 1 d . U P C .
H4 H 0.1444 0.2535 0.3691 0.201 Uiso 1 1 calc R U . B 1
C5 C 0.1891(3) 0.1891(3) 0.3642(3) 0.055(2) Uani 1 2 d S T P . .
C6 C 0.1741(2) 0.1741(2) 0.3074(3) 0.0432(18) Uani 1 2 d S T P C .
C7 C 0.2860(5) 0.4178(2) 0.5822(2) 0.059(3) Uani 1 2 d S T P . .
C8 C 0.2850(6) 0.4604(3) 0.5396(3) 0.074(3) Uani 1 2 d S TU P . .
N1 N 0.1252(14) 0.2719(11) 0.4702(9) 0.226(12) Uani 0.5 1 d . U P C 2
O6 O 0.1361(11) 0.2970(12) 0.5088(9) 0.219(11) Uani 0.5 1 d . U P C 2
O7 O 0.0725(11) 0.2653(16) 0.4525(9) 0.232(13) Uani 0.5 1 d . U P C 2
N2 N 0.1437(14) 0.2753(12) 0.3671(8) 0.24(2) Uani 0.5 1 d . . P C 2
C9A C 0.2713(9) 0.5120(6) 0.5525(6) 0.076(4) Uani 0.5 1 d D U P . .
H9A H 0.2621 0.5206 0.5876 0.114 Uiso 0.25 1 calc R U P D 1
N3 N 0.2307(10) 0.5257(11) 0.5951(8) 0.110(6) Uani 0.25 1 d D U P E 2
O8 O 0.1976(18) 0.4862(13) 0.6182(12) 0.139(11) Uani 0.25 1 d D U P E 2
O9 O 0.2200(17) 0.5760(11) 0.6124(11) 0.129(8) Uani 0.25 1 d D U P E 2
C9B C 0.3186(12) 0.5062(11) 0.5472(9) 0.154(13) Uani 0.5 1 d D U P . .
H9B H 0.3399 0.5095 0.5776 0.231 Uiso 0.25 1 calc R U P E 1
N4 N 0.3563(19) 0.5218(18) 0.5865(16) 0.178(17) Uani 0.25 1 d D U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7613 1.2434 '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 In1 O2 176.5(3) . .
O1 In1 O4 92.4(2) . 48
O2 In1 O4 90.04(19) . 48
O1 In1 O4 92.4(2) . 36
O2 In1 O4 90.04(19) . 36
O4 In1 O4 88.1(5) 48 36
O1 In1 O5 92.6(2) . .
O2 In1 O5 84.9(2) . .
O4 In1 O5 92.6(3) 48 .
O4 In1 O5 174.9(2) 36 .
O1 In1 O5 92.6(2) . 13
O2 In1 O5 84.9(2) . 13
O4 In1 O5 174.9(2) 48 13
O4 In1 O5 92.6(3) 36 13
O5 In1 O5 86.4(5) . 13
In1 O1 In1 119.989(9) 8_656 11_566
In1 O1 In1 119.989(9) 8_656 .
In1 O1 In1 119.989(9) 11_566 .
C1 O2 In1 128.7(8) . .
C6 O4 In1 133.8(5) . 30_455
C7 O5 In1 135.0(5) . .
O2 C1 O3 126.7(12) . .
O2 C1 C2 115.4(13) . .
O3 C1 C2 117.9(13) . .
C3 C2 C3 115.4(10) 13 .
C3 C2 C1 122.3(5) 13 .
C3 C2 C1 122.3(5) . .
C2 C3 C4 121.4(13) . .
C2 C3 N1 124.3(12) . .
C4 C3 N1 111.1(16) . .
C5 C4 N2 129.6(17) . .
C5 C4 C3 121.5(17) . .
N2 C4 C3 107.2(15) . .
C4 C5 C4 116.5(19) . 13
C4 C5 C6 121.3(9) . .
C4 C5 C6 121.3(9) 13 .
O4 C6 O4 127.7(8) 13 .
O4 C6 C5 116.1(4) 13 .
O4 C6 C5 116.1(4) . .
O5 C7 O5 126.0(8) . 20_566
O5 C7 C8 117.0(4) . .
O5 C7 C8 117.0(4) 20_566 .
C9A C8 C9A 112.3(16) 20_566 .
C9A C8 C9B 117.2(12) 20_566 .
C9A C8 C9B 50.5(14) . .
C9A C8 C9B 50.5(14) 20_566 20_566
C9A C8 C9B 117.2(12) . 20_566
C9B C8 C9B 82(2) . 20_566
C9A C8 C7 120.2(7) 20_566 .
C9A C8 C7 120.2(7) . .
C9B C8 C7 117.4(11) . .
C9B C8 C7 117.4(11) 20_566 .
O6 N1 O7 123(3) . .
O6 N1 C3 114(3) . .
O7 N1 C3 123(2) . .
C8 C9A C9A 119.9(7) . 17
C8 C9A N3 123.1(16) . .
C9A C9A N3 109.7(10) 17 .
O9 N3 O8 114(3) . .
O9 N3 C9A 125(3) . .
O8 N3 C9A 122(3) . .
O9 O9 N3 115.5(13) 17 .
N4 C9B C8 135(2) . .
N4 C9B C9B 107.2(18) . 17
C8 C9B C9B 118.1(9) . 17
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0355(4) .
In1 O2 2.087(6) .
In1 O4 2.152(4) 48
In1 O4 2.152(4) 36
In1 O5 2.168(4) .
In1 O5 2.168(4) 13
O1 In1 2.0355(4) 8_656
O1 In1 2.0355(4) 11_566
O2 C1 1.221(17) .
O3 C1 1.268(18) .
O4 C6 1.234(6) .
O4 In1 2.152(4) 30_455
O5 C7 1.224(6) .
C1 C2 1.511(15) .
C2 C3 1.358(13) 13
C2 C3 1.358(13) .
C3 C4 1.392(18) .
C3 N1 1.64(3) .
C4 C5 1.325(19) .
C4 N2 1.36(3) .
C5 C4 1.325(19) 13
C5 C6 1.509(10) .
C6 O4 1.234(6) 13
C7 O5 1.224(6) 20_566
C7 C8 1.499(11) .
C8 C9A 1.365(16) 20_566
C8 C9A 1.365(16) .
C8 C9B 1.43(3) .
C8 C9B 1.43(3) 20_566
N1 O6 1.18(3) .
N1 O7 1.39(4) .
C9A C9A 1.43(3) 17
C9A N3 1.51(2) .
N3 O9 1.35(2) .
N3 O8 1.41(3) .
O9 O9 1.28(5) 17
C9B N4 1.412(14) .
C9B C9B 1.44(4) 17
