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#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120118.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_4120118
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            'C63 H51 Co2 In3 N6 O37'
_chemical_formula_weight         1946.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 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                   18.1997(8)
_cell_length_b                   18.1997(8)
_cell_length_c                   20.0204(10)
_cell_measurement_temperature    296(2)
_cell_volume                     5742.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16072
_diffrn_reflns_theta_full        22.07
_diffrn_reflns_theta_max         22.07
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.940
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1936
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1677
_reflns_number_total             2463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4044642_si_002_1.cif
_cod_data_source_block           CPM-4
_cod_database_code               4120118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'y, x, z+1/2'
'x-y, -y, -z'
'-x, -x+y, z+1/2'
'y, x, -z'
'x-y, -y, z+1/2'
'-x, -x+y, -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
In1 In 0.40891(3) 0.40891(3) 0.0000 0.0397(2) Uani 1 2 d S
Co1 Co 0.0000 0.0000 0.14704(9) 0.0532(5) Uani 1 3 d S
O1 O 0.0726(3) 0.1119(3) 0.1953(3) 0.0748(15) Uani 1 1 d .
O1W O 0.0000 0.0000 0.0000 0.049(3) Uani 1 6 d S
O2 O 0.3138(3) 0.3205(3) 0.0726(2) 0.0552(12) Uani 1 1 d .
O3 O 0.4190(3) 0.4306(3) 0.1194(2) 0.0531(11) Uani 1 1 d .
O4 O 0.5484(3) 0.4490(3) 0.00607(19) 0.0465(11) Uani 1 1 d .
O5 O 0.4571(3) 0.3140(3) 0.0070(2) 0.0633(13) Uani 1 1 d .
O6 O -0.0652(4) -0.1039(4) 0.0793(3) 0.0792(16) Uani 1 1 d .
N1 N -0.1460(5) -0.2503(5) 0.0697(4) 0.094(2) Uani 1 1 d .
C1 C 0.3104(4) 0.3286(4) 0.1891(3) 0.0366(16) Uani 1 1 d .
C2 C -0.1937(6) -0.3312(5) 0.1019(6) 0.132(4) Uani 1 1 d .
H2A H -0.2022 -0.3229 0.1480 0.199 Uiso 1 1 calc R
H2B H -0.1630 -0.3614 0.0991 0.199 Uiso 1 1 calc R
H2C H -0.2477 -0.3635 0.0803 0.199 Uiso 1 1 calc R
C3 C 0.3520(5) 0.3636(5) 0.1245(3) 0.0451(18) Uani 1 1 d .
C4 C -0.1257(7) -0.2488(6) -0.0005(4) 0.092(3) Uani 1 1 d .
H4A H -0.1562 -0.3054 -0.0182 0.138 Uiso 1 1 calc R
H4B H -0.0659 -0.2271 -0.0054 0.138 Uiso 1 1 calc R
H4C H -0.1417 -0.2132 -0.0243 0.138 Uiso 1 1 calc R
C5 C 0.1031(6) 0.1406(6) 0.2500 0.049(3) Uani 1 2 d S
C6 C 0.2320(4) 0.2580(4) 0.1913(3) 0.0440(17) Uani 1 1 d .
H6A H 0.2054 0.2337 0.1511 0.053 Uiso 1 1 calc R
C7 C 0.5815(4) 0.2678(4) 0.0107(3) 0.0332(16) Uani 1 1 d .
C8 C 0.1898(6) 0.2204(6) 0.2500 0.046(2) Uani 1 2 d S
C9 C -0.1091(6) -0.1757(7) 0.1058(5) 0.086(3) Uani 1 1 d .
H9A H -0.1171 -0.1786 0.1518 0.103 Uiso 1 1 calc R
C10 C 0.6036(4) 0.3542(4) 0.0116(3) 0.0431(19) Uani 1 1 d .
C11 C 0.3504(6) 0.3635(5) 0.2500 0.046(3) Uani 1 2 d S
H11A H 0.4045 0.4108 0.2500 0.055 Uiso 1 2 calc SR
C12 C 0.5311(4) 0.3740(5) 0.0080(3) 0.0452(18) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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
O2 In1 O2 82.2(3) 10 .
O2 In1 O4 123.05(15) 10 .
O2 In1 O4 122.75(16) . .
O2 In1 O4 122.75(16) 10 10
O2 In1 O4 123.05(15) . 10
O4 In1 O4 87.7(2) . 10
O2 In1 O5 82.40(15) 10 10
O2 In1 O5 81.59(16) . 10
O4 In1 O5 144.50(17) . 10
O4 In1 O5 56.80(17) 10 10
O2 In1 O5 81.59(16) 10 .
O2 In1 O5 82.40(15) . .
O4 In1 O5 56.80(17) . .
O4 In1 O5 144.50(17) 10 .
O5 In1 O5 158.7(2) 10 .
O2 In1 O3 138.00(18) 10 .
O2 In1 O3 55.75(15) . .
O4 In1 O3 84.99(15) . .
O4 In1 O3 85.10(14) 10 .
O5 In1 O3 90.47(14) 10 .
O5 In1 O3 92.07(14) . .
O2 In1 O3 55.75(15) 10 10
O2 In1 O3 138.00(18) . 10
O4 In1 O3 85.10(14) . 10
O4 In1 O3 84.99(15) 10 10
O5 In1 O3 92.07(14) 10 10
O5 In1 O3 90.47(14) . 10
O3 In1 O3 166.2(2) . 10
O2 In1 C12 103.58(18) 10 10
O2 In1 C12 102.96(19) . 10
O4 In1 C12 116.1(2) . 10
O4 In1 C12 28.41(19) 10 10
O5 In1 C12 28.39(17) 10 10
O5 In1 C12 172.9(2) . 10
O3 In1 C12 87.27(16) . 10
O3 In1 C12 88.55(17) 10 10
O2 In1 C12 102.96(19) 10 .
O2 In1 C12 103.58(18) . .
O4 In1 C12 28.41(19) . .
O4 In1 C12 116.1(2) 10 .
O5 In1 C12 172.9(2) 10 .
O5 In1 C12 28.39(17) . .
O3 In1 C12 88.55(17) . .
O3 In1 C12 87.27(16) 10 .
C12 In1 C12 144.5(3) 10 .
O2 In1 C3 28.47(18) 10 10
O2 In1 C3 110.7(2) . 10
O4 In1 C3 104.72(17) . 10
O4 In1 C3 104.41(17) 10 10
O5 In1 C3 86.92(17) 10 10
O5 In1 C3 85.69(18) . 10
O3 In1 C3 166.5(2) . 10
O3 In1 C3 27.28(17) 10 10
C12 In1 C3 96.57(19) 10 10
C12 In1 C3 95.6(2) . 10
O2 In1 C3 110.7(2) 10 .
O2 In1 C3 28.47(18) . .
O4 In1 C3 104.41(17) . .
O4 In1 C3 104.72(17) 10 .
O5 In1 C3 85.69(18) 10 .
O5 In1 C3 86.92(17) . .
O3 In1 C3 27.28(17) . .
O3 In1 C3 166.5(2) 10 .
C12 In1 C3 95.6(2) 10 .
C12 In1 C3 96.57(19) . .
C3 In1 C3 139.2(3) 10 .
O1 Co1 O1 99.3(2) 3 .
O1 Co1 O1 99.3(2) 3 5
O1 Co1 O1 99.3(2) . 5
O1 Co1 O6 88.6(2) 3 .
O1 Co1 O6 169.0(3) . .
O1 Co1 O6 86.9(2) 5 .
O1 Co1 O6 86.9(2) 3 5
O1 Co1 O6 88.6(2) . 5
O1 Co1 O6 169.0(3) 5 5
O6 Co1 O6 84.1(2) . 5
O1 Co1 O6 169.0(3) 3 3
O1 Co1 O6 86.9(2) . 3
O1 Co1 O6 88.6(2) 5 3
O6 Co1 O6 84.1(2) . 3
O6 Co1 O6 84.1(2) 5 3
C5 O1 Co1 141.5(6) . .
C3 O2 In1 95.7(4) . .
C3 O3 In1 87.9(4) . .
C12 O4 In1 91.1(4) . .
C12 O5 In1 89.7(4) . .
C9 O6 Co1 115.8(6) . .
C9 N1 C2 121.4(9) . .
C9 N1 C4 119.7(9) . .
C2 N1 C4 118.2(8) . .
C6 C1 C11 117.5(7) . .
C6 C1 C3 120.4(6) . .
C11 C1 C3 122.1(6) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 C3 O2 120.7(6) . .
O3 C3 C1 123.0(6) . .
O2 C3 C1 116.3(6) . .
O3 C3 In1 64.8(4) . .
O2 C3 In1 55.8(3) . .
C1 C3 In1 172.2(5) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O1 C5 O1 127.6(10) . 4
O1 C5 C8 116.2(5) . .
O1 C5 C8 116.2(5) 4 .
C1 C6 C8 123.7(7) . .
C1 C6 H6A 118.1 . .
C8 C6 H6A 118.1 . .
C10 C7 C10 118.0(6) 3_655 .
C6 C8 C6 116.3(9) 4 .
C6 C8 C5 121.8(4) 4 .
C6 C8 C5 121.8(4) . .
O6 C9 N1 123.1(9) . .
O6 C9 H9A 118.5 . .
N1 C9 H9A 118.5 . .
C7 C10 C7 122.0(6) 5_665 .
C7 C10 C12 120.4(6) 5_665 .
C7 C10 C12 117.4(6) . .
C1 C11 C1 121.3(9) . 4
C1 C11 H11A 119.3 . .
C1 C11 H11A 119.3 4 .
O5 C12 O4 122.4(6) . .
O5 C12 C10 118.6(7) . .
O4 C12 C10 119.1(6) . .
O5 C12 In1 61.9(4) . .
O4 C12 In1 60.5(3) . .
C10 C12 In1 179.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.216(4) 10
In1 O2 2.216(4) .
In1 O4 2.267(5) .
In1 O4 2.267(5) 10
In1 O5 2.299(5) 10
In1 O5 2.299(5) .
In1 O3 2.415(4) .
In1 O3 2.415(4) 10
In1 C12 2.605(7) 10
In1 C12 2.605(7) .
In1 C3 2.666(7) 10
In1 C3 2.666(7) .
Co1 O1 2.034(5) 3
Co1 O1 2.034(5) .
Co1 O1 2.034(5) 5
Co1 O6 2.139(6) .
Co1 O6 2.139(6) 5
Co1 O6 2.139(6) 3
O1 C5 1.221(6) .
O2 C3 1.277(7) .
O3 C3 1.223(8) .
O4 C12 1.240(8) .
O5 C12 1.239(7) .
O6 C9 1.257(9) .
N1 C9 1.380(10) .
N1 C2 1.436(11) .
N1 C4 1.449(8) .
C1 C6 1.362(9) .
C1 C11 1.399(7) .
C1 C3 1.474(9) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 O1 1.221(6) 4
C5 C8 1.520(13) .
C6 C8 1.383(8) .
C6 H6A 0.9300 .
C7 C10 1.369(9) 3_655
C7 C10 1.415(9) .
C8 C6 1.383(8) 4
C9 H9A 0.9300 .
C10 C7 1.369(9) 5_665
C10 C12 1.533(10) .
C11 C1 1.399(7) 4
C11 H11A 0.9300 .
