#------------------------------------------------------------------------------
#$Date: 2019-07-09 11:47:53 +0300 (Tue, 09 Jul 2019) $
#$Revision: 216890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552072.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_1552072
loop_
_publ_author_name
'Sihai Yang'
'Xiang Lin'
'Alexander J. Blake'
'Gavin S. Walker'
'Peter Hubberstey'
'Neil R. Champness'
'Martin Schroder'
_publ_section_title
;
 Cation-induced kinetic trapping and enhanced hydrogen adsorption in a
 modulated anionic metal-organic framework
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              487
_journal_page_last               493
_journal_paper_doi               10.1038/nchem.333
_journal_volume                  1
_journal_year                    2009
_chemical_formula_moiety
'In (C28 O8 H14) (C2 H8 N), 1.75(C3 H7 N O), 2.5(H2 O)'
_chemical_formula_sum            'C35.25 H37.25 In N2.75 O12.25'
_chemical_formula_weight         810.25
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.682(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.5251(12)
_cell_length_b                   9.8281(3)
_cell_length_c                   10.1059(4)
_cell_measurement_reflns_used    27663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3492.7(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker-Nonius APEXII CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.79
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.125P)²+25.49P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.202
_refine_ls_wR_factor_ref         0.208
_reflns_number_gt                3026
_reflns_number_total             3267
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nchem.333-s2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1552072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In -0.10788(2) 0.0000 0.06605(9) 0.0441(3) Uani 1 2 d S . .
O1 O -0.05991(18) 0.1413(6) 0.1227(8) 0.0621(16) Uani 1 1 d . . .
O2 O -0.11454(16) 0.2368(6) 0.0523(8) 0.0613(15) Uani 1 1 d . . .
O3 O 0.4000(2) 0.5000 0.8486(8) 0.0475(19) Uani 1 2 d S . .
O4 O 0.3429(2) 0.5000 0.8829(9) 0.052(2) Uani 1 2 d S . .
O5 O 0.3540(3) 0.5000 0.1891(10) 0.057(2) Uani 1 2 d S . .
O6 O 0.4079(4) 0.5000 0.3535(12) 0.096(4) Uani 1 2 d S . .
C1 C -0.0798(3) 0.2466(9) 0.0949(9) 0.0516(18) Uani 1 1 d . . .
C2 C -0.0591(2) 0.3800(8) 0.1128(10) 0.0487(18) Uani 1 1 d . . .
C3 C -0.0799(3) 0.5000 0.0914(13) 0.044(2) Uani 1 2 d S . .
H3A H -0.1069 0.5000 0.0637 0.053 Uiso 1 2 calc SR . .
C4 C -0.0201(2) 0.3803(9) 0.1477(10) 0.0492(18) Uani 1 1 d . . .
H4A H -0.0070 0.2959 0.1577 0.059 Uiso 1 1 calc R . .
C5 C 0.0008(3) 0.5000 0.1687(14) 0.050(3) Uani 1 2 d S . .
C6 C 0.0433(3) 0.5000 0.2054(14) 0.046(3) Uani 1 2 d S . .
C7 C 0.0640(2) 0.3782(8) 0.2242(10) 0.0497(19) Uani 1 1 d . . .
H7A H 0.0508 0.2938 0.2122 0.060 Uiso 1 1 calc R . .
C8 C 0.1037(2) 0.3795(8) 0.2606(9) 0.0491(19) Uani 1 1 d . . .
H8A H 0.1173 0.2959 0.2749 0.059 Uiso 1 1 calc R . .
C9 C 0.1233(4) 0.5000 0.2757(13) 0.050(3) Uani 1 2 d S . .
C10 C 0.1657(3) 0.5000 0.3238(14) 0.046(3) Uani 1 2 d S . .
C11A C 0.1859(5) 0.4058(19) 0.4239(19) 0.054(4) Uiso 0.50 1 d P . .
H11A H 0.1734 0.3278 0.4486 0.064 Uiso 0.50 1 d PR . .
C11B C 0.1877(5) 0.5858(18) 0.2630(18) 0.050(4) Uiso 0.50 1 d P . .
H11B H 0.1747 0.6451 0.1897 0.060 Uiso 0.50 1 d PR . .
C12A C 0.2248(5) 0.4077(17) 0.4686(19) 0.056(4) Uiso 0.50 1 d PD . .
H12A H 0.2388 0.3361 0.5245 0.067 Uiso 0.50 1 d PR . .
C12B C 0.2267(5) 0.5894(16) 0.3097(14) 0.049(4) Uiso 0.50 1 d PD . .
H12B H 0.2414 0.6547 0.2752 0.058 Uiso 0.50 1 d PR . .
C13 C 0.2455(3) 0.5000 0.4147(12) 0.047(2) Uani 1 2 d SD . .
C14 C 0.2886(3) 0.5000 0.4661(14) 0.045(2) Uani 1 2 d S . .
C15 C 0.3061(3) 0.5000 0.6049(12) 0.041(2) Uani 1 2 d S . .
H15A H 0.2914 0.5000 0.6692 0.049 Uiso 1 2 calc SR . .
C16 C 0.3461(3) 0.5000 0.6507(13) 0.044(3) Uani 1 2 d S . .
C17 C 0.3676(3) 0.5000 0.5584(12) 0.046(3) Uani 1 2 d S . .
H17A H 0.3946 0.5000 0.5906 0.055 Uiso 1 2 calc SR . .
C18 C 0.3501(3) 0.5000 0.4177(13) 0.047(3) Uani 1 2 d S . .
C19 C 0.3106(4) 0.5000 0.3728(13) 0.052(3) Uani 1 2 d S . .
H19A H 0.2984 0.5000 0.2770 0.062 Uiso 1 2 calc SR . .
C20 C 0.3634(3) 0.5000 0.7997(12) 0.046(3) Uani 1 2 d S . .
C21 C 0.3731(4) 0.5000 0.3158(14) 0.054(3) Uiso 1 2 d S . .
N1 N -0.0127(6) 0.0000 0.363(2) 0.127(7) Uiso 1 2 d S . .
H1A H -0.0119 0.0000 0.2729 0.152 Uiso 1 2 calc SR . .
H1B H -0.0377 0.0000 0.3652 0.152 Uiso 1 2 calc SR . .
C22 C 0.0066(8) 0.116(3) 0.433(3) 0.171(9) Uiso 1 1 d . . .
H22A H -0.0013 0.2005 0.3795 0.205 Uiso 1 1 calc R . .
H22B H 0.0346 0.1060 0.4538 0.205 Uiso 1 1 calc R . .
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'
In In -0.7276 1.3100 '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'
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
O5 In1 O1 117.2(3) 3_445 .
O5 In1 O1 117.2(3) 3_445 6
O1 In1 O1 78.8(3) . 6
O5 In1 O4 88.6(4) 3_445 3_444
O1 In1 O4 129.3(2) . 3_444
O1 In1 O4 129.3(2) 6 3_444
O5 In1 O3 147.3(3) 3_445 3_444
O1 In1 O3 87.3(3) . 3_444
O1 In1 O3 87.3(3) 6 3_444
O4 In1 O3 58.7(3) 3_444 3_444
O5 In1 O2 87.73(16) 3_445 6
O1 In1 O2 135.2(2) . 6
O1 In1 O2 56.4(2) 6 6
O4 In1 O2 84.37(16) 3_444 6
O3 In1 O2 88.90(18) 3_444 6
O5 In1 O2 87.73(16) 3_445 .
O1 In1 O2 56.4(2) . .
O1 In1 O2 135.2(2) 6 .
O4 In1 O2 84.37(16) 3_444 .
O3 In1 O2 88.90(18) 3_444 .
O2 In1 O2 168.0(3) 6 .
O5 In1 C20 117.6(4) 3_445 3_444
O1 In1 C20 109.9(3) . 3_444
O1 In1 C20 109.9(3) 6 3_444
O4 In1 C20 29.0(3) 3_444 3_444
O3 In1 C20 29.7(3) 3_444 3_444
O2 In1 C20 86.12(18) 6 3_444
O2 In1 C20 86.12(18) . 3_444
O5 In1 C1 103.7(2) 3_445 .
O1 In1 C1 28.4(3) . .
O1 In1 C1 107.3(3) 6 .
O4 In1 C1 107.4(2) 3_444 .
O3 In1 C1 87.7(2) 3_444 .
O2 In1 C1 163.5(2) 6 .
C20 In1 C1 98.7(2) 3_444 .
O5 In1 C1 103.7(2) 3_445 6
O1 In1 C1 107.3(3) . 6
O4 In1 C1 107.4(2) 3_444 6
O3 In1 C1 87.7(2) 3_444 6
O2 In1 C1 28.0(2) 6 6
O2 In1 C1 163.5(2) . 6
C20 In1 C1 98.7(2) 3_444 6
C1 In1 C1 135.6(4) . 6
C1 O1 In1 95.2(5) . .
C1 O2 In1 88.7(5) . .
C20 O3 In1 89.0(6) . 3_556
C20 O4 In1 93.5(7) . 3_556
C21 O5 In1 108.9(9) . 3
O2 C1 O1 119.7(8) . .
O2 C1 C2 123.4(8) . .
O1 C1 C2 116.9(7) . .
O2 C1 In1 63.3(5) . .
O1 C1 In1 56.3(4) . .
C2 C1 In1 173.0(6) . .
C4 C2 C3 121.7(8) . .
C4 C2 C1 119.2(8) . .
C3 C2 C1 119.1(7) . .
C2 C3 C2 116.3(10) . 6_565
C2 C3 H3A 121.9 . .
C2 C3 H3A 121.9 6_565 .
C2 C4 C5 122.1(8) . .
C2 C4 H4A 118.9 . .
C5 C4 H4A 118.9 . .
C4 C5 C4 116.0(11) 6_565 .
C4 C5 C6 122.0(5) 6_565 .
C4 C5 C6 122.0(5) . .
C7 C6 C7 117.5(10) . 6_565
C7 C6 C5 121.2(5) . .
C7 C6 C5 121.2(5) 6_565 .
C8 C7 C6 120.8(8) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C9 C8 C7 120.7(8) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C8 C9 C8 119.6(11) 6_565 .
C8 C9 C10 120.0(6) 6_565 .
C8 C9 C10 120.0(6) . .
C11B C10 C11B 73.2(16) . 6_565
C11B C10 C11A 71.1(10) . 6_565
C11B C10 C11A 116.9(13) 6_565 6_565
C11B C10 C11A 116.9(13) . .
C11B C10 C11A 71.1(10) 6_565 .
C11A C10 C11A 81.3(16) 6_565 .
C11B C10 C9 121.3(11) . .
C11B C10 C9 121.3(11) 6_565 .
C11A C10 C9 121.6(10) 6_565 .
C11A C10 C9 121.6(10) . .
C12A C11A C10 121.1(15) . .
C12A C11A C11B 90.5(14) . 6_565
C12A C11A C11A 89.2(11) . 6_565
C11B C11A C11A 87.1(9) 6_565 6_565
C12A C11A H11A 116.8 . .
C10 C11A H11A 120.9 . .
C11B C11A H11A 116.4 6_565 .
C11A C11A H11A 143.0 6_565 .
C12B C11B C10 121.5(15) . .
C12B C11B C11A 88.5(14) . 6_565
C12B C11B C11B 91.5(10) . 6_565
C11A C11B C11B 92.9(9) 6_565 6_565
C12B C11B H11B 119.9 . .
C10 C11B H11B 118.5 . .
C11A C11B H11B 126.0 6_565 .
C11B C11B H11B 127.3 6_565 .
C11A C12A C13 120.5(16) . .
C11A C12A C12B 89.6(14) . 6_565
C11A C12A C12A 90.8(11) . 6_565
C12B C12A C12A 89.0(8) 6_565 6_565
C11A C12A H12A 121.7 . .
C13 C12A H12A 116.8 . .
C12B C12A H12A 115.8 6_565 .
C12A C12A H12A 137.2 6_565 .
C11B C12B C13 119.5(14) . .
C11B C12B C12A 91.3(14) . 6_565
C11B C12B C12B 88.5(10) . 6_565
C12A C12B C12B 91.0(9) 6_565 6_565
C11B C12B H12B 121.4 . .
C13 C12B H12B 119.1 . .
C12A C12B H12B 121.6 6_565 .
C12B C12B H12B 132.0 6_565 .
C12A C13 C12A 82.0(17) 6_565 .
C12A C13 C12B 120.0(13) 6_565 6_565
C12A C13 C12B 71.3(10) . 6_565
C12A C13 C12B 71.3(10) 6_565 .
C12A C13 C12B 120.0(13) . .
C12B C13 C12B 77.4(15) 6_565 .
C12A C13 C14 119.5(10) 6_565 .
C12A C13 C14 119.5(10) . .
C12B C13 C14 120.5(10) 6_565 .
C12B C13 C14 120.5(10) . .
C15 C14 C19 119.7(11) . .
C15 C14 C13 120.1(11) . .
C19 C14 C13 120.2(12) . .
C14 C15 C16 119.4(10) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C17 C16 C15 120.6(11) . .
C17 C16 C20 122.0(10) . .
C15 C16 C20 117.3(10) . .
C16 C17 C18 120.3(11) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C19 C18 C17 118.9(11) . .
C19 C18 C21 120.2(12) . .
C17 C18 C21 120.9(11) . .
C18 C19 C14 121.0(12) . .
C18 C19 H19A 119.5 . .
C14 C19 H19A 119.5 . .
O4 C20 O3 118.8(10) . .
O4 C20 C16 120.7(10) . .
O3 C20 C16 120.4(10) . .
O4 C20 In1 57.5(6) . 3_556
O3 C20 In1 61.4(6) . 3_556
C16 C20 In1 178.2(8) . 3_556
O6 C21 O5 123.3(13) . .
O6 C21 C18 121.0(13) . .
O5 C21 C18 115.7(12) . .
C22 N1 C22 106(3) . 6
C22 N1 H1A 110.5 . .
C22 N1 H1A 110.5 6 .
C22 N1 H1B 110.4 . .
C22 N1 H1B 110.4 6 .
H1A N1 H1B 108.6 . .
N1 C22 C22 101.8(19) . 2_556
N1 C22 H22A 111.4 . .
C22 C22 H22A 111.4 2_556 .
N1 C22 H22B 111.4 . .
C22 C22 H22B 111.4 2_556 .
H22A C22 H22B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O5 2.101(8) 3_445
In1 O1 2.187(6) .
In1 O1 2.187(6) 6
In1 O4 2.205(8) 3_444
In1 O3 2.292(8) 3_444
In1 O2 2.340(6) 6
In1 O2 2.340(6) .
O1 C1 1.252(11) .
O2 C1 1.229(10) .
O3 C20 1.292(14) .
O4 C20 1.269(15) .
O5 C21 1.282(17) .
O6 C21 1.223(17) .
C1 C2 1.500(12) .
C2 C4 1.371(11) .
C2 C3 1.389(10) .
C3 C2 1.389(10) 6_565
C3 H3A 0.9500 .
C4 C5 1.387(10) .
C4 H4A 0.9500 .
C5 C4 1.387(10) 6_565
C5 C6 1.495(16) .
C6 C7 1.400(10) .
C6 C7 1.400(10) 6_565
C7 C8 1.399(11) .
C7 H7A 0.9500 .
C8 C9 1.370(10) .
C8 H8A 0.9500 .
C9 C8 1.370(10) 6_565
C9 C10 1.493(16) .
C10 C11B 1.41(2) .
C10 C11B 1.41(2) 6_565
C10 C11A 1.42(2) 6_565
C10 C11A 1.42(2) .
C11A C12A 1.37(3) .
C11A H11A 0.9600 .
C11B C12B 1.38(2) .
C11B H11B 0.9600 .
C12A C13 1.382(9) .
C12A C12B 1.63(2) 6_565
C12A H12A 0.9599 .
C12B C13 1.405(9) .
C12B C12A 1.63(2) 6_565
C12B H12B 0.9599 .
C13 C12A 1.382(9) 6_565
C13 C12B 1.405(9) 6_565
C13 C14 1.519(15) .
C14 C15 1.376(18) .
C14 C19 1.394(18) .
C15 C16 1.407(15) .
C15 H15A 0.9500 .
C16 C17 1.373(17) .
C16 C20 1.467(17) .
C17 C18 1.393(18) .
C17 H17A 0.9500 .
C18 C19 1.390(17) .
C18 C21 1.495(18) .
C19 H19A 0.9500 .
C20 In1 2.611(11) 3_556
N1 C22 1.43(3) .
N1 C22 1.43(3) 6
N1 H1A 0.9200 .
N1 H1B 0.9200 .
C22 C22 1.55(5) 2_556
C22 H22A 0.9900 .
C22 H22B 0.9900 .
