#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120119.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_4120119
loop_
_publ_author_name
'Shou-Tian Zheng'
'Xiang Zhao'
'Samuel Lau'
'Addis Fuhr'
'Pingyun Feng'
'Xianhui Bu'
_publ_section_title
;
 Entrapment of Metal Clusters in Metal-Organic Framework Channels by
 Extended Hooks Anchored at Open Metal Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10270
_journal_page_last               10273
_journal_paper_doi               10.1021/ja4044642
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C42 H24 In3 N0 O16'
_chemical_formula_weight         1129.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.8131(10)
_cell_length_b                   20.8131(10)
_cell_length_c                   23.185(2)
_cell_measurement_temperature    296(2)
_cell_volume                     8697.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28067
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.412
_exptl_crystal_density_diffrn    0.431
_exptl_crystal_F_000             1102
_refine_diff_density_max         0.433
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2805
_reflns_number_total             3810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4044642_si_002_2.cif
_cod_data_source_block           CPM-30
_cod_original_cell_volume        8697.9(10)
_cod_database_code               4120119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-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 0.723076(7) 0.276924(7) 0.7500 0.03994(11) Uani 1 2 d S
O1 O 0.6667 0.3333 0.7500 0.0381(11) Uani 1 6 d S
O2 O 0.79935(11) 0.45360(11) 0.68419(8) 0.0678(6) Uani 1 1 d .
O3 O 0.79948(11) 0.34574(13) 0.68415(8) 0.0684(6) Uani 1 1 d .
C1 C 0.9489(3) 0.4177(2) 0.54826(18) 0.139(2) Uani 1 1 d .
H1A H 0.9661 0.3875 0.5336 0.167 Uiso 1 1 calc R
C2 C 0.9482(3) 0.5306(2) 0.54820(18) 0.136(2) Uani 1 1 d .
H2A H 0.9648 0.5778 0.5334 0.164 Uiso 1 1 calc R
C3 C 0.8986(2) 0.5048(2) 0.59356(16) 0.1230(17) Uani 1 1 d .
H3A H 0.8814 0.5348 0.6086 0.148 Uiso 1 1 calc R
C4 C 0.8991(2) 0.3934(2) 0.59338(16) 0.1203(17) Uani 1 1 d .
H4A H 0.8818 0.3461 0.6083 0.144 Uiso 1 1 calc R
C5 C 0.9728(2) 0.4862(2) 0.52510(13) 0.0895(12) Uani 1 1 d .
C6 C 0.87496(18) 0.4377(2) 0.61635(12) 0.0708(10) Uani 1 1 d .
C7 C 0.81855(17) 0.4094(2) 0.66577(12) 0.0590(9) Uani 1 1 d .
O1W O 0.78264(8) 0.21736(8) 0.7500 0.0911(10) Uani 1 2 d S
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 In1 O1W 180.0 . .
O1 In1 O2 93.58(6) . 6_556
O1W In1 O2 86.42(6) . 6_556
O1 In1 O2 93.58(6) . 3_665
O1W In1 O2 86.42(6) . 3_665
O2 In1 O2 172.84(11) 6_556 3_665
O1 In1 O3 93.64(6) . .
O1W In1 O3 86.36(6) . .
O2 In1 O3 90.36(8) 6_556 .
O2 In1 O3 89.19(8) 3_665 .
O1 In1 O3 93.64(6) . 4_666
O1W In1 O3 86.36(6) . 4_666
O2 In1 O3 89.19(8) 6_556 4_666
O2 In1 O3 90.36(8) 3_665 4_666
O3 In1 O3 172.71(11) . 4_666
In1 O1 In1 120.0 . 2_655
In1 O1 In1 120.0 . 3_665
In1 O1 In1 120.0 2_655 3_665
C7 O2 In1 133.4(2) . 2_655
C7 O3 In1 133.1(2) . .
C5 C1 C4 119.8(4) . .
C5 C2 C3 119.6(4) . .
C6 C3 C2 121.4(3) . .
C6 C4 C1 120.9(3) . .
C1 C5 C2 119.1(3) . .
C1 C5 C5 120.7(5) . 7_766
C2 C5 C5 120.2(5) . 7_766
C3 C6 C4 119.0(3) . .
C3 C6 C7 120.7(3) . .
C4 C6 C7 120.2(3) . .
O2 C7 O3 127.9(3) . .
O2 C7 C6 116.0(3) . .
O3 C7 C6 116.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0335(3) .
In1 O1W 2.147(3) .
In1 O2 2.1509(19) 6_556
In1 O2 2.1509(19) 3_665
In1 O3 2.1526(19) .
In1 O3 2.1526(19) 4_666
O1 In1 2.0335(3) 2_655
O1 In1 2.0335(3) 3_665
O2 C7 1.248(4) .
O2 In1 2.1509(19) 2_655
O3 C7 1.252(4) .
C1 C5 1.362(5) .
C1 C4 1.378(4) .
C2 C5 1.370(5) .
C2 C3 1.380(4) .
C3 C6 1.335(4) .
C4 C6 1.360(4) .
C5 C5 1.522(6) 7_766
C6 C7 1.532(4) .
