#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105695.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_7105695
loop_
_publ_author_name
'Zhao Jin'
'Huan-Yu Zhao'
'Xiao-Jun Zhao'
'Qiqn-Rong Fang'
'Jeffrey Long'
'Guang-Shan Zhu'
_publ_section_title
;
A novel 3D metal–organic framework (MOF) with 2D rhombic channels:
C14 H9 In N0 O6
;
_journal_name_full               Chem.Commun.
_journal_page_first              8612
_journal_paper_doi               10.1039/c0cc01031f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C14 H9 In N0 O6'
_chemical_formula_weight         388.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            32
_cell_length_a                   19.2396(9)
_cell_length_b                   20.3017(9)
_cell_length_c                   46.143(2)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.29
_cell_volume                     18023.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            23211
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1347P)²+525.0533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                3397
_reflns_number_total             3980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01031F.TXT
_cod_data_source_block           JUC-77
_cod_original_cell_volume        18023.4(14)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7105695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 1.0000 0.5000 1.0000 0.0382(3) Uani 1 2 d S . .
In2 In 1.1250 0.6250 1.013434(17) 0.0410(3) Uani 1 2 d S . .
C1 C 1.0309(5) 0.6134(4) 0.95769(19) 0.048(2) Uani 1 1 d . . .
C2 C 1.0283(5) 0.6444(5) 0.9278(2) 0.057(2) Uani 1 1 d . . .
C3 C 0.9935(7) 0.6140(6) 0.9055(2) 0.073(3) Uani 1 1 d . . .
H3 H 0.9718 0.5737 0.9086 0.087 Uiso 1 1 calc R . .
C4 C 1.0617(6) 0.7047(6) 0.9234(2) 0.071(3) Uani 1 1 d . . .
H4 H 1.0839 0.7260 0.9387 0.085 Uiso 1 1 calc R . .
C5 C 0.9910(8) 0.6429(8) 0.8786(3) 0.096(5) Uani 1 1 d . . .
H5 H 0.9659 0.6236 0.8637 0.115 Uiso 1 1 calc R . .
C6 C 1.0613(7) 0.7323(7) 0.8961(3) 0.095(5) Uani 1 1 d . . .
H6 H 1.0847 0.7716 0.8927 0.114 Uiso 1 1 calc R . .
C7 C 1.0269(7) 0.7021(8) 0.8742(3) 0.096(5) Uani 1 1 d . . .
C8 C 0.8244(8) 0.7349(8) 1.0853(3) 0.098(5) Uani 1 1 d . . .
C9 C 0.8895(9) 0.7547(9) 1.0870(4) 0.124(7) Uani 1 1 d . . .
H9 H 0.9007 0.7918 1.0979 0.149 Uiso 1 1 calc R . .
C10 C 0.8065(7) 0.6784(8) 1.0703(3) 0.096(4) Uani 1 1 d . . .
H10 H 0.7608 0.6636 1.0701 0.115 Uiso 1 1 calc R . .
C11 C 0.9423(7) 0.7196(6) 1.0725(3) 0.090(4) Uani 1 1 d . . .
H11 H 0.9882 0.7337 1.0734 0.108 Uiso 1 1 calc R . .
C12 C 0.8567(6) 0.6447(6) 1.0560(2) 0.069(3) Uani 1 1 d . . .
H12 H 0.8448 0.6077 1.0452 0.083 Uiso 1 1 calc R . .
C13 C 0.9244(6) 0.6641(5) 1.0572(2) 0.060(3) Uani 1 1 d . . .
C14 C 0.9796(5) 0.6267(4) 1.0404(2) 0.051(2) Uani 1 1 d . . .
O1 O 1.0086(4) 0.5557(3) 0.96034(13) 0.0563(17) Uani 1 1 d . . .
O2 O 1.0543(4) 0.6474(3) 0.97818(14) 0.0576(16) Uani 1 1 d . . .
O3 O 1.0196(6) 0.7296(7) 0.8471(2) 0.139(5) Uani 1 1 d . . .
O4 O 1.0414(4) 0.6446(3) 1.04350(14) 0.0579(17) Uani 1 1 d . . .
O5 O 0.9582(3) 0.5819(3) 1.02431(14) 0.0541(16) Uani 1 1 d . . .
O6 O 1.0998(3) 0.5256(3) 1.01301(13) 0.0496(14) 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'
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
_geom_angle_publ_flag
O6 In1 O6 179.997(1) 17_767 . ?
O6 In1 O1 92.5(2) 17_767 17_767 ?
O6 In1 O1 87.5(2) . 17_767 ?
O6 In1 O1 87.5(2) 17_767 . ?
O6 In1 O1 92.5(2) . . ?
O1 In1 O1 180.0(4) 17_767 . ?
O6 In1 O5 89.9(2) 17_767 . ?
O6 In1 O5 90.1(2) . . ?
O1 In1 O5 86.2(3) 17_767 . ?
O1 In1 O5 93.8(3) . . ?
O6 In1 O5 90.1(2) 17_767 17_767 ?
O6 In1 O5 89.9(2) . 17_767 ?
O1 In1 O5 93.8(3) 17_767 17_767 ?
O1 In1 O5 86.2(3) . 17_767 ?
O5 In1 O5 179.999(2) . 17_767 ?
O6 In2 O6 178.9(3) . 14_655 ?
O6 In2 O4 90.6(2) . . ?
O6 In2 O4 90.1(2) 14_655 . ?
O6 In2 O4 90.1(2) . 14_655 ?
O6 In2 O4 90.6(2) 14_655 14_655 ?
O4 In2 O4 100.1(4) . 14_655 ?
O6 In2 O2 86.3(2) . 14_655 ?
O6 In2 O2 92.9(2) 14_655 14_655 ?
O4 In2 O2 170.8(3) . 14_655 ?
O4 In2 O2 88.6(3) 14_655 14_655 ?
O6 In2 O2 92.9(2) . . ?
O6 In2 O2 86.3(2) 14_655 . ?
O4 In2 O2 88.6(3) . . ?
O4 In2 O2 170.8(3) 14_655 . ?
O2 In2 O2 82.8(4) 14_655 . ?
O1 C1 O2 124.3(8) . . ?
O1 C1 C2 117.7(8) . . ?
O2 C1 C2 118.0(8) . . ?
C3 C2 C4 120.5(9) . . ?
C3 C2 C1 120.7(8) . . ?
C4 C2 C1 118.7(9) . . ?
C5 C3 C2 120.1(10) . . ?
C6 C4 C2 119.0(11) . . ?
C3 C5 C7 118.9(12) . . ?
C7 C6 C4 120.2(10) . . ?
C6 C7 O3 123.0(12) . . ?
C6 C7 C5 121.2(10) . . ?
O3 C7 C5 115.6(13) . . ?
C9 C8 C10 121.3(12) . . ?
C9 C8 O3 122.7(13) . 31_566 ?
C10 C8 O3 116.0(14) . 31_566 ?
C8 C9 C11 120.1(12) . . ?
C12 C10 C8 119.0(13) . . ?
C13 C11 C9 118.6(12) . . ?
C10 C12 C13 121.1(11) . . ?
C12 C13 C11 119.7(10) . . ?
C12 C13 C14 120.4(9) . . ?
C11 C13 C14 119.8(10) . . ?
O5 C14 O4 126.5(9) . . ?
O5 C14 C13 115.9(9) . . ?
O4 C14 C13 117.6(8) . . ?
C1 O1 In1 126.8(6) . . ?
C1 O2 In2 132.5(6) . . ?
C7 O3 C8 119.4(11) . 23_665 ?
C14 O4 In2 125.5(6) . . ?
C14 O5 In1 138.5(6) . . ?
In2 O6 In1 117.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O6 2.078(6) 17_767 ?
In1 O6 2.078(6) . ?
In1 O1 2.158(6) 17_767 ?
In1 O1 2.158(6) . ?
In1 O5 2.161(6) . ?
In1 O5 2.161(6) 17_767 ?
In2 O6 2.076(5) . ?
In2 O6 2.076(5) 14_655 ?
In2 O4 2.161(6) . ?
In2 O4 2.161(6) 14_655 ?
In2 O2 2.169(6) 14_655 ?
In2 O2 2.169(6) . ?
C1 O1 1.254(10) . ?
C1 O2 1.254(11) . ?
C1 C2 1.515(12) . ?
C2 C3 1.376(15) . ?
C2 C4 1.398(13) . ?
C3 C5 1.372(15) . ?
C4 C6 1.380(16) . ?
C5 C7 1.400(18) . ?
C6 C7 1.36(2) . ?
C7 O3 1.377(14) . ?
C8 C9 1.32(2) . ?
C8 C10 1.383(19) . ?
C8 O3 1.386(15) 31_566 ?
C9 C11 1.408(18) . ?
C10 C12 1.356(15) . ?
C11 C13 1.376(14) . ?
C12 C13 1.361(15) . ?
C13 C14 1.517(13) . ?
C14 O5 1.246(11) . ?
C14 O4 1.250(12) . ?
O3 C8 1.386(15) 23_665 ?
