#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206816.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_7206816
loop_
_publ_author_name
'Xiong, Shunshun'
'Li, Shujuan'
'Wang, Sujing'
'Wang, Zhiyong'
_publ_section_title
;
 Multi-functional metal--organic frameworks based on H4mdip: Crystal
 structure, photoluminescence, selective ion-exchange and catalysis
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              7236
_journal_paper_doi               10.1039/c1ce05751k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C17 H8 In N0 O8'
_chemical_formula_weight         455.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.379(5)
_cell_length_b                   9.906(5)
_cell_length_c                   22.043(5)
_cell_measurement_temperature    150(2)
_cell_volume                     3795(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12091
_diffrn_reflns_theta_full        62.80
_diffrn_reflns_theta_max         62.80
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    5.161
_exptl_absorpt_correction_T_max  0.5319
_exptl_absorpt_correction_T_min  0.2976
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.922
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0695
_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)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                2051
_reflns_number_total             3165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05751k.txt
_cod_data_source_block           x0505
_cod_original_sg_symbol_H-M      pnma
_cod_database_code               7206816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
In1 In 0.41531(4) 0.2500 0.67182(2) 0.0660(3) Uani 1 2 d S
O2 O 0.8984(4) 0.2500 0.7260(2) 0.0747(19) Uani 1 2 d S
O6 O 0.5810(2) 0.5123(6) 0.31953(18) 0.0772(13) Uani 1 1 d U
O4 O 0.5177(3) 0.2500 0.6017(2) 0.0785(19) Uani 1 2 d S
O3 O 0.5361(3) 0.2500 0.6997(2) 0.0653(16) Uani 1 2 d S
O1 O 0.7985(3) 0.2500 0.7847(3) 0.079(2) Uani 1 2 d S
O5 O 0.6394(3) 0.6107(5) 0.39472(19) 0.0798(14) Uani 1 1 d .
C10 C 0.6491(4) 0.3727(7) 0.3872(2) 0.0610(15) Uani 1 1 d U
C2 C 0.6464(5) 0.2500 0.6368(3) 0.064(2) Uani 1 2 d S
C4 C 0.7561(5) 0.2500 0.5691(4) 0.063(2) Uani 1 2 d S
C7 C 0.7727(5) 0.2500 0.6786(4) 0.066(2) Uani 1 2 d S
C9 C 0.6216(4) 0.5029(8) 0.3663(3) 0.0668(16) Uani 1 1 d U
C1 C 0.5618(5) 0.2500 0.6462(4) 0.065(2) Uani 1 2 d S
C11 C 0.6231(6) 0.2500 0.3652(4) 0.058(2) Uani 1 2 d S
C3 C 0.6791(5) 0.2500 0.5780(4) 0.069(3) Uani 1 2 d S
H3 H 0.6460 0.2500 0.5437 0.082 Uiso 1 2 calc SR
C6 C 0.8265(5) 0.2500 0.7325(3) 0.069(3) Uani 1 2 d S
C8 C 0.8045(6) 0.2500 0.6203(4) 0.069(3) Uani 1 2 d S
H8 H 0.8588 0.2500 0.6153 0.083 Uiso 1 2 calc SR
C5 C 0.6969(6) 0.2500 0.6868(4) 0.078(3) Uani 1 2 d S
H5 H 0.6766 0.2500 0.7268 0.094 Uiso 1 2 calc SR
C12 C 0.7058(4) 0.3714(6) 0.4335(2) 0.0600(16) Uani 1 1 d .
H12 H 0.7253 0.4537 0.4494 0.072 Uiso 1 1 calc R
C13 C 0.7321(5) 0.2500 0.4551(4) 0.061(2) Uani 1 2 d S
C16 C 0.7924(6) 0.2500 0.5069(4) 0.081(3) Uani 1 2 d S
H16A H 0.8255 0.1692 0.5028 0.097 Uiso 0.50 1 calc PR
H16B H 0.8255 0.3308 0.5028 0.097 Uiso 0.50 1 calc PR
H11 H 0.582(5) 0.2500 0.329(4) 0.07(3) Uiso 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 0.0181 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'
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
O3 In1 O5 126.49(16) . 4_646
O3 In1 O5 126.49(16) . 5_666
O5 In1 O5 76.6(3) 4_646 5_666
O3 In1 O1 138.4(2) . 6_557
O5 In1 O1 83.97(17) 4_646 6_557
O5 In1 O1 83.97(17) 5_666 6_557
O3 In1 O2 81.1(2) . 6_557
O5 In1 O2 126.71(16) 4_646 6_557
O5 In1 O2 126.71(16) 5_666 6_557
O1 In1 O2 57.3(2) 6_557 6_557
O3 In1 O6 87.20(10) . 5_666
O5 In1 O6 133.02(17) 4_646 5_666
O5 In1 O6 56.45(17) 5_666 5_666
O1 In1 O6 89.45(10) 6_557 5_666
O2 In1 O6 85.62(10) 6_557 5_666
O3 In1 O6 87.20(10) . 4_646
O5 In1 O6 56.45(17) 4_646 4_646
O5 In1 O6 133.02(17) 5_666 4_646
O1 In1 O6 89.45(10) 6_557 4_646
O2 In1 O6 85.62(10) 6_557 4_646
O6 In1 O6 170.23(19) 5_666 4_646
O3 In1 O4 57.29(19) . .
O5 In1 O4 83.71(16) 4_646 .
O5 In1 O4 83.71(16) 5_666 .
O1 In1 O4 164.3(2) 6_557 .
O2 In1 O4 138.4(2) 6_557 .
O6 In1 O4 91.85(10) 5_666 .
O6 In1 O4 91.85(10) 4_646 .
O3 In1 C1 28.8(2) . .
O5 In1 C1 105.9(2) 4_646 .
O5 In1 C1 105.9(2) 5_666 .
O1 In1 C1 167.2(2) 6_557 .
O2 In1 C1 109.9(3) 6_557 .
O6 In1 C1 89.47(10) 5_666 .
O6 In1 C1 89.47(10) 4_646 .
O4 In1 C1 28.5(2) . .
O3 In1 C6 109.9(3) . 6_557
O5 In1 C6 106.2(2) 4_646 6_557
O5 In1 C6 106.2(2) 5_666 6_557
O1 In1 C6 28.6(2) 6_557 6_557
O2 In1 C6 28.8(2) 6_557 6_557
O6 In1 C6 87.20(10) 5_666 6_557
O6 In1 C6 87.20(10) 4_646 6_557
O4 In1 C6 167.2(2) . 6_557
C1 In1 C6 138.7(3) . 6_557
O3 In1 C9 108.61(16) . 4_646
O5 In1 C9 28.47(17) 4_646 4_646
O5 In1 C9 105.0(2) 5_666 4_646
O1 In1 C9 85.24(15) 6_557 4_646
O2 In1 C9 106.33(14) 6_557 4_646
O6 In1 C9 161.22(19) 5_666 4_646
O6 In1 C9 28.01(17) 4_646 4_646
O4 In1 C9 88.56(14) . 4_646
C1 In1 C9 99.59(16) . 4_646
C6 In1 C9 96.45(15) 6_557 4_646
O3 In1 C9 108.61(16) . 5_666
O5 In1 C9 105.0(2) 4_646 5_666
O5 In1 C9 28.47(17) 5_666 5_666
O1 In1 C9 85.24(15) 6_557 5_666
O2 In1 C9 106.33(14) 6_557 5_666
O6 In1 C9 28.01(17) 5_666 5_666
O6 In1 C9 161.22(19) 4_646 5_666
O4 In1 C9 88.56(14) . 5_666
C1 In1 C9 99.59(16) . 5_666
C6 In1 C9 96.45(15) 6_557 5_666
C9 In1 C9 133.3(3) 4_646 5_666
C6 O2 In1 90.9(5) . 6_657
C9 O6 In1 89.6(4) . 5_666
C1 O4 In1 86.9(5) . .
C1 O3 In1 94.5(5) . .
C6 O1 In1 92.3(5) . 6_657
C9 O5 In1 95.2(4) . 5_666
C11 C10 C12 118.1(7) . .
C11 C10 C9 124.2(6) . .
C12 C10 C9 117.7(6) . .
C5 C2 C3 117.8(9) . .
C5 C2 C1 120.6(8) . .
C3 C2 C1 121.7(8) . .
C3 C4 C8 118.3(8) . .
C3 C4 C16 123.1(8) . .
C8 C4 C16 118.6(8) . .
C5 C7 C8 121.1(8) . .
C5 C7 C6 120.4(8) . .
C8 C7 C6 118.5(8) . .
O6 C9 O5 118.6(6) . .
O6 C9 C10 120.9(7) . .
O5 C9 C10 120.5(6) . .
O6 C9 In1 62.4(4) . 5_666
O5 C9 In1 56.3(3) . 5_666
C10 C9 In1 174.6(5) . 5_666
O4 C1 O3 121.3(8) . .
O4 C1 C2 119.9(8) . .
O3 C1 C2 118.8(8) . .
O4 C1 In1 64.6(5) . .
O3 C1 In1 56.7(4) . .
C2 C1 In1 175.5(6) . .
C10 C11 C10 122.8(9) . 8_565
C4 C3 C2 122.0(8) . .
O1 C6 O2 119.5(8) . .
O1 C6 C7 118.9(8) . .
O2 C6 C7 121.7(7) . .
O1 C6 In1 59.1(4) . 6_657
O2 C6 In1 60.4(4) . 6_657
C7 C6 In1 178.0(6) . 6_657
C7 C8 C4 120.0(9) . .
C7 C5 C2 120.8(8) . .
C13 C12 C10 119.3(6) . .
C12 C13 C12 122.5(9) 8_565 .
C12 C13 C16 118.7(4) 8_565 .
C12 C13 C16 118.7(4) . .
C4 C16 C13 112.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3 2.186(6) .
In1 O5 2.227(5) 4_646
In1 O5 2.227(5) 5_666
In1 O1 2.245(6) 6_557
In1 O2 2.272(6) 6_557
In1 O6 2.364(6) 5_666
In1 O6 2.364(6) 4_646
In1 O4 2.358(6) .
In1 C1 2.607(9) .
In1 C6 2.614(8) 6_557
In1 C9 2.666(7) 4_646
In1 C9 2.666(7) 5_666
O2 C6 1.258(10) .
O2 In1 2.272(5) 6_657
O6 C9 1.252(7) .
O6 In1 2.364(6) 5_666
O4 C1 1.246(10) .
O3 C1 1.260(10) .
O1 C6 1.250(10) .
O1 In1 2.245(6) 6_657
O5 C9 1.276(8) .
O5 In1 2.227(5) 5_666
C10 C11 1.384(8) .
C10 C12 1.420(8) .
C10 C9 1.450(9) .
C2 C5 1.408(12) .
C2 C3 1.417(11) .
C2 C1 1.485(13) .
C4 C3 1.352(12) .
C4 C8 1.409(12) .
C4 C16 1.509(12) .
C7 C5 1.329(14) .
C7 C8 1.398(11) .
C7 C6 1.511(11) .
C9 In1 2.666(7) 5_666
C11 C10 1.384(8) 8_565
C6 In1 2.614(8) 6_657
C12 C13 1.372(7) .
C13 C12 1.372(7) 8_565
C13 C16 1.549(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 -0.017 -0.018 2604 779 ' '
