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#$Date: 2019-11-22 22:57:37 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003302.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_4003302
loop_
_publ_author_name
'Cairns, Amy J.'
'Eckert, Juergen'
'Wojtas, Lukasz'
'Thommes, Matthias'
'Wallacher, Dirk'
'Georgiev, Peter A.'
'Forster, Paul M.'
'Belmabkhout, Youssef'
'Ollivier, Jacques'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Gaining Insights on the H2--Sorbent Interactions: Robust soc-MOF Platform
 as a Case Study
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7353
_journal_paper_doi               10.1021/acs.chemmater.6b02817
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C24 H25.5 Br In3 N3 O21.25'
_chemical_formula_weight         1120.34
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4530(4)
_cell_length_b                   22.4530(4)
_cell_length_c                   22.4530(4)
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      132.928
_cell_measurement_theta_min      5.566
_cell_volume                     11319.4(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24026
_diffrn_reflns_theta_full        67.40
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    11.022
_exptl_absorpt_correction_T_max  0.4053
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+5.1113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                3128
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b02817_si_003.cif
_cod_data_source_block           In-soc-MOF-1a''
_cod_original_sg_symbol_H-M      P-43n
_cod_original_formula_sum        'C24 H25.50 Br In3 N3 O21.25'
_cod_database_code               4003302
loop_
_symmetry_equiv_pos_as_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+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.322303(18) 0.739164(17) 0.806326(18) 0.00966(15) Uani 1 1 d .
C1 C 0.4612(3) 0.7950(4) 0.6047(3) 0.0270(18) Uani 1 1 d .
H1 H 0.4257 0.7967 0.5819 0.032 Uiso 1 1 calc R
C2 C 0.4588(3) 0.7866(3) 0.6662(3) 0.0187(15) Uani 1 1 d .
C3 C 0.5112(3) 0.7861(3) 0.6994(3) 0.0160(14) Uani 1 1 d .
H3 H 0.5095 0.7805 0.7413 0.019 Uiso 1 1 calc R
C4 C 0.5163(3) 0.8010(5) 0.5774(3) 0.037(2) Uani 1 1 d .
C5 C 0.3990(3) 0.7798(3) 0.6951(3) 0.0160(14) Uani 1 1 d .
C6 C 0.5652(3) 0.7936(3) 0.6718(3) 0.0209(15) Uani 1 1 d .
C7 C 0.5680(3) 0.8019(4) 0.6098(3) 0.036(2) Uani 1 1 d .
H7 H 0.6052 0.8081 0.5907 0.043 Uiso 1 1 calc R
C8 C 0.6231(3) 0.7946(3) 0.7052(3) 0.0175(14) Uani 1 1 d .
N1 N 0.5229(3) 0.8042(4) 0.5138(3) 0.042(2) Uani 1 1 d .
O1 O 0.39696(19) 0.7614(2) 0.7478(2) 0.0207(10) Uani 1 1 d .
O2 O 0.6214(2) 0.7802(2) 0.7592(2) 0.0206(10) Uani 1 1 d .
O3 O 0.3543(2) 0.7935(2) 0.6627(2) 0.0203(11) Uani 1 1 d .
O4 O 0.6677(2) 0.8106(2) 0.6758(2) 0.0267(11) Uani 1 1 d .
O11 O 0.2596(2) 0.7404(2) 0.7404(2) 0.0130(14) Uani 1 3 d S
Br1 Br 0.40162(15) 0.7368(2) 0.89179(16) 0.0347(8) Uani 0.33 1 d P
O10 O 0.3880(5) 0.7360(6) 0.8716(5) 0.031(3) Uani 0.67 1 d PU
O12 O 0.1467(9) 0.8533(9) 0.8533(9) 0.086(9) Uiso 0.50 3 d SP
O13 O 0.398(4) 0.602(4) 0.602(4) 0.212 Uiso 0.25 3 d SP
O14 O 0.8349(10) 0.4971(11) 0.6896(10) 0.100(6) Uiso 0.50 1 d P
H141 H 0.8538 0.5420 0.7064 0.120 Uiso 0.50 1 d PR
O15 O 0.5041(15) 0.6444(14) 0.7226(15) 0.060(8) Uiso 0.25 1 d P
O16 O 0.513(4) 0.901(4) 0.847(4) 0.24(4) Uiso 0.33 1 d P
O17 O 0.484(5) 0.870(5) 0.870(5) 0.15(3) Uiso 0.17 1 d P
O18 O 0.3695(11) 0.6305(11) 0.6305(11) 0.110(13) Uiso 0.50 3 d SP
O19 O 0.446(4) 0.897(4) 0.841(4) 0.11(2) Uiso 0.17 1 d P
O21 O 0.512(4) 0.900(4) 0.896(4) 0.13(3) Uiso 0.17 1 d P
O22 O 0.561(5) 0.913(5) 0.988(5) 0.06(2) Uiso 0.08 1 d P
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'
N N 0.0311 0.0180 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
O11 In1 O10 178.0(4) . .
O11 In1 O4 92.2(2) . 15_466
O10 In1 O4 89.3(4) . 15_466
O11 In1 O3 91.4(2) . 7_665
O10 In1 O3 87.1(4) . 7_665
O4 In1 O3 176.34(18) 15_466 7_665
O11 In1 O1 95.15(18) . .
O10 In1 O1 83.6(4) . .
O4 In1 O1 89.1(2) 15_466 .
O3 In1 O1 91.31(19) 7_665 .
O11 In1 O2 95.33(19) . 22_466
O10 In1 O2 86.0(4) . 22_466
O4 In1 O2 88.6(2) 15_466 22_466
O3 In1 O2 90.4(2) 7_665 22_466
O1 In1 O2 169.33(16) . 22_466
O11 In1 Br1 179.18(13) . .
O10 In1 Br1 2.4(4) . .
O4 In1 Br1 88.05(16) 15_466 .
O3 In1 Br1 88.35(16) 7_665 .
O1 In1 Br1 85.64(14) . .
O2 In1 Br1 83.88(14) 22_466 .
C4 C1 C2 119.1(6) . .
C4 C1 H1 120.5 . .
C2 C1 H1 120.5 . .
C3 C2 C1 119.9(6) . .
C3 C2 C5 121.5(6) . .
C1 C2 C5 118.5(6) . .
C6 C3 C2 120.2(6) . .
C6 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C7 C4 C1 121.5(7) . .
C7 C4 N1 116.1(6) . .
C1 C4 N1 122.4(7) . .
O1 C5 O3 126.1(6) . .
O1 C5 C2 118.3(6) . .
O3 C5 C2 115.6(6) . .
C3 C6 C7 120.2(6) . .
C3 C6 C8 122.8(6) . .
C7 C6 C8 117.0(6) . .
C4 C7 C6 119.1(7) . .
C4 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
O4 C8 O2 127.3(6) . .
O4 C8 C6 115.7(6) . .
O2 C8 C6 116.9(6) . .
N1 N1 C4 115.1(8) 3_656 .
C5 O1 In1 132.0(4) . .
C8 O2 In1 130.7(4) . 24_665
C5 O3 In1 135.3(4) . 10_656
C8 O4 In1 135.7(4) . 16_656
In1 O11 In1 119.985(10) . 10_656
In1 O11 In1 119.985(10) . 7_665
In1 O11 In1 119.985(10) 10_656 7_665
O10 Br1 In1 9.3(16) . .
Br1 O10 In1 168(2) . .
O17 O16 O21 59(8) . .
O17 O16 O19 53(8) . .
O21 O16 O19 94(9) . .
O16 O17 O21 62(9) . .
O16 O17 O19 81(10) . .
O21 O17 O19 113(10) . .
O17 O19 O16 45(6) . .
O17 O21 O16 59(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O11 2.043(4) .
In1 O10 2.081(11) .
In1 O4 2.145(4) 15_466
In1 O3 2.146(4) 7_665
In1 O1 2.188(5) .
In1 O2 2.197(5) 22_466
In1 Br1 2.619(3) .
C1 C4 1.386(10) .
C1 C2 1.394(10) .
C1 H1 0.9500 .
C2 C3 1.392(10) .
C2 C5 1.501(9) .
C3 C6 1.373(10) .
C3 H3 0.9500 .
C4 C7 1.371(11) .
C4 N1 1.438(10) .
C5 O1 1.253(8) .
C5 O3 1.276(9) .
C6 C7 1.405(11) .
C6 C8 1.500(10) .
C7 H7 0.9500 .
C8 O4 1.253(9) .
C8 O2 1.256(9) .
N1 N1 1.199(12) 3_656
O2 In1 2.197(5) 24_665
O3 In1 2.146(4) 10_656
O4 In1 2.145(4) 16_656
O11 In1 2.043(4) 10_656
O11 In1 2.043(4) 7_665
Br1 O10 0.547(9) .
O13 O18 1.10(15) .
O14 H141 1.1559 .
O16 O17 1.09(13) .
O16 O21 1.12(11) .
O16 O19 1.51(12) .
O17 O21 1.09(12) .
O17 O19 1.22(12) .
