#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:26:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180182 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/78/7107838.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_7107838
loop_
_publ_author_name
'Fuxing Sun'
'Jiangtao Jia'
'Tsolmon Borjigin'
'Hao Ren'
'Tingting Zhang'
'Zheng Bian'
'Lianxun Gao'
'Guangshan Zhu'
_publ_section_title
;
 Highly porous and robust ionic MOFs with nia topology constructed by
 connecting an octahedral ligand and a trigonal prismatic metal cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              6010
_journal_paper_doi               10.1039/c2cc32347h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C66 H42 In3 O16'
_chemical_formula_sum            'C66 H42 In3 O16'
_chemical_formula_weight         1435.41
_chemical_melting_point          ?
_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                   19.4356(9)
_cell_length_b                   19.4356(9)
_cell_length_c                   27.893(3)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.42
_cell_volume                     9124.8(11)
_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      293(2)
_diffrn_detector_area_resol_mean 6.00cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56282
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                6834
_reflns_number_total             7764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32347h.txt
_cod_data_source_block           JUC-101
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measure' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7107838
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
C1 C 0.78367(8) 0.49270(9) 0.68060(5) 0.0517(3) Uani 1 1 d .
C2 C 0.82703(9) 0.55059(8) 0.64187(5) 0.0553(3) Uani 1 1 d .
C3 C 0.79790(10) 0.59675(10) 0.62256(6) 0.0699(5) Uani 1 1 d .
H3A H 0.7500 0.5903 0.6337 0.084 Uiso 1 1 calc R
C4 C 0.83805(11) 0.65142(11) 0.58751(6) 0.0699(5) Uani 1 1 d .
H4A H 0.8172 0.6816 0.5752 0.084 Uiso 1 1 calc R
C5 C 0.90876(9) 0.66227(9) 0.57022(6) 0.0606(4) Uani 1 1 d .
C6 C 0.93911(11) 0.61701(11) 0.58959(7) 0.0817(6) Uani 1 1 d .
H6A H 0.9882 0.6253 0.5794 0.098 Uiso 1 1 calc R
C7 C 0.89671(10) 0.55955(10) 0.62406(6) 0.0761(5) Uani 1 1 d .
H7A H 0.9157 0.5270 0.6351 0.091 Uiso 1 1 calc R
C8 C 1.0000 0.71007(10) 0.5000 0.0630(6) Uani 1 2 d S
H8 H 1.0000 0.6622 0.5000 0.076 Uiso 1 2 calc SR
C9 C 0.95475(9) 0.72309(8) 0.53377(5) 0.0592(4) Uani 1 1 d .
C10 C 0.95445(9) 0.79370(8) 0.53314(5) 0.0524(4) Uani 1 1 d .
H10A H 0.9234 0.8020 0.5552 0.063 Uiso 1 1 calc R
C11 C 1.0000 0.85303(9) 0.5000 0.0467(5) Uani 1 2 d S
C12 C 1.0000 0.92933(11) 0.5000 0.0418(4) Uani 1 2 d S
C13 C 1.07034(10) 1.0000 0.5000 0.0449(4) Uani 1 2 d S
H13 H 1.1182 1.0000 0.5000 0.054 Uiso 1 2 calc SR
In1 In 0.635989(7) 0.418818(7) 0.7500 0.03691(4) Uani 1 2 d S
O1 O 0.72109(7) 0.48823(6) 0.69530(4) 0.0663(3) Uani 1 1 d .
O2 O 0.81421(6) 0.45354(7) 0.69541(4) 0.0681(3) Uani 1 1 d .
O3 O 0.60153(9) 0.51049(9) 0.7500 0.0671(4) Uani 1 2 d S
O4 O 0.6667 0.3333 0.7500 0.0379(5) Uani 1 6 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'
In In -0.7276 1.3100 '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
O1 C1 O2 126.52(13) . .
O1 C1 C2 117.28(14) . .
O2 C1 C2 116.20(13) . .
C7 C2 C3 118.32(13) . .
C7 C2 C1 120.80(14) . .
C3 C2 C1 120.88(14) . .
C4 C3 C2 121.48(15) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 120.72(16) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C4 C5 C6 118.44(14) . .
C4 C5 C9 121.72(14) . .
C6 C5 C9 119.77(14) . .
C7 C6 C5 120.59(15) . .
C7 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C2 C7 C6 120.31(15) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C8 C9 120.47(18) 12_766 .
C9 C8 H8 119.8 12_766 .
C9 C8 H8 119.8 . .
C10 C9 C8 119.33(13) . .
C10 C9 C5 120.36(12) . .
C8 C9 C5 120.30(13) . .
C9 C10 C11 121.03(13) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C10 C11 C10 118.78(17) 12_766 .
C10 C11 C12 120.61(8) 12_766 .
C10 C11 C12 120.61(8) . .
C13 C12 C13 119.5(2) . 5_675
C13 C12 C11 120.23(11) . .
C13 C12 C11 120.23(11) 5_675 .
C12 C13 C12 120.5(2) 3_765 .
C12 C13 H13 119.8 3_765 .
C12 C13 H13 119.8 . .
O4 In1 O1 93.72(3) . 4_556
O4 In1 O1 93.72(3) . .
O1 In1 O1 90.04(7) 4_556 .
O4 In1 O2 93.52(3) . 3_655
O1 In1 O2 172.76(4) 4_556 3_655
O1 In1 O2 89.65(5) . 3_655
O4 In1 O2 93.52(3) . 6_656
O1 In1 O2 89.65(5) 4_556 6_656
O1 In1 O2 172.76(4) . 6_656
O2 In1 O2 89.75(7) 3_655 6_656
O4 In1 O3 179.44(4) . .
O1 In1 O3 86.68(4) 4_556 .
O1 In1 O3 86.68(4) . .
O2 In1 O3 86.09(4) 3_655 .
O2 In1 O3 86.09(4) 6_656 .
C1 O1 In1 133.92(10) . .
C1 O2 In1 134.21(9) . 2_666
In1 O4 In1 120.0 . 3_655
In1 O4 In1 120.0 . 2_666
In1 O4 In1 120.0 3_655 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.2448(16) .
C1 O2 1.2466(18) .
C1 C2 1.4815(18) .
C2 C7 1.369(2) .
C2 C3 1.387(2) .
C3 C4 1.366(2) .
C3 H3A 0.9300 .
C4 C5 1.370(2) .
C4 H4A 0.9300 .
C5 C6 1.390(2) .
C5 C9 1.4742(19) .
C6 C7 1.389(2) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.3954(17) 12_766
C8 C9 1.3954(16) .
C8 H8 0.9300 .
C9 C10 1.3753(19) .
C10 C11 1.3954(15) .
C10 H10A 0.9300 .
C11 C10 1.3953(15) 12_766
C11 C12 1.483(3) .
C12 C13 1.3703(13) .
C12 C13 1.3704(13) 5_675
C13 C12 1.3702(13) 3_765
C13 H13 0.9300 .
In1 O4 2.02645(15) .
In1 O1 2.1568(10) 4_556
In1 O1 2.1568(10) .
In1 O2 2.1580(10) 3_655
In1 O2 2.1580(10) 6_656
In1 O3 2.1945(15) .
O2 In1 2.1581(10) 2_666
O4 In1 2.02651(16) 3_655
O4 In1 2.02651(15) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 179.40(16) . .
O2 C1 C2 C7 -0.2(2) . .
O1 C1 C2 C3 -0.9(2) . .
O2 C1 C2 C3 179.50(16) . .
C7 C2 C3 C4 -1.6(3) . .
C1 C2 C3 C4 178.70(17) . .
C2 C3 C4 C5 0.1(3) . .
C3 C4 C5 C6 -0.8(3) . .
C3 C4 C5 C9 -177.55(17) . .
C4 C5 C6 C7 3.0(3) . .
C9 C5 C6 C7 179.84(17) . .
C3 C2 C7 C6 3.8(3) . .
C1 C2 C7 C6 -176.49(16) . .
C5 C6 C7 C2 -4.6(3) . .
C9 C8 C9 C10 0.71(11) 12_766 .
C9 C8 C9 C5 -178.32(18) 12_766 .
C4 C5 C9 C10 33.5(3) . .
C6 C5 C9 C10 -143.26(18) . .
C4 C5 C9 C8 -147.49(16) . .
C6 C5 C9 C8 35.8(2) . .
C8 C9 C10 C11 -1.4(2) . .
C5 C9 C10 C11 177.59(13) . .
C9 C10 C11 C10 0.73(11) . 12_766
C9 C10 C11 C12 -179.27(11) . .
C10 C11 C12 C13 -50.33(7) 12_766 .
C10 C11 C12 C13 129.67(7) . .
C10 C11 C12 C13 129.67(7) 12_766 5_675
C10 C11 C12 C13 -50.33(7) . 5_675
C13 C12 C13 C12 0.0 5_675 3_765
C11 C12 C13 C12 180.0 . 3_765
O2 C1 O1 In1 0.7(3) . .
C2 C1 O1 In1 -178.80(10) . .
O4 In1 O1 C1 -22.19(15) . .
O1 In1 O1 C1 71.54(15) 4_556 .
O2 In1 O1 C1 -115.69(15) 3_655 .
O2 In1 O1 C1 159.1(3) 6_656 .
O3 In1 O1 C1 158.21(15) . .
O1 C1 O2 In1 -0.6(3) . 2_666
C2 C1 O2 In1 178.96(10) . 2_666
O1 In1 O4 In1 134.86(3) 4_556 3_655
O1 In1 O4 In1 -134.86(3) . 3_655
O2 In1 O4 In1 -44.98(3) 3_655 3_655
O2 In1 O4 In1 44.98(3) 6_656 3_655
O3 In1 O4 In1 0.0 . 3_655
O1 In1 O4 In1 -45.14(3) 4_556 2_666
O1 In1 O4 In1 45.14(3) . 2_666
O2 In1 O4 In1 135.02(3) 3_655 2_666
O2 In1 O4 In1 -135.02(3) 6_656 2_666
O3 In1 O4 In1 180.0 . 2_666
