#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217598.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_7217598
loop_
_publ_author_name
'Qian, Jinjie'
'Jiang, Feilong'
'Su, Kongzhao'
'Li, Qipeng'
'Zhou, Kang'
'Wu, Mingyan'
'Yuan, Daqiang'
'Hong, Maochun'
_publ_section_title
;
 Sorption comparison of two indium--organic framework isomers with
 syn--anti configurations
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7434
_journal_paper_doi               10.1039/C4CE00712C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C28 H16 In O8'
_chemical_formula_weight         595.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0612(2)
_cell_length_b                   16.1146(2)
_cell_length_c                   15.5087(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3412.15(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13485
_diffrn_reflns_theta_full        73.09
_diffrn_reflns_theta_max         73.09
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    5.857
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0360
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                6081
_reflns_number_total             6645
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215834
_cod_data_source_file            c4ce00712c2.cif
_cod_data_source_block           InOF-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7217598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.761182(12) 0.360158(11) 0.652969(11) 0.01686(10) Uani 1 1 d .
O6 O 0.84327(16) 0.37959(14) 0.54570(13) 0.0246(4) Uani 1 1 d .
O5 O 0.69578(15) 0.43097(13) 0.52280(12) 0.0238(4) Uani 1 1 d .
O2 O 0.83553(15) 0.23308(12) 0.66232(13) 0.0240(4) Uani 1 1 d .
O7 O 0.38000(16) 0.60744(13) 0.32438(14) 0.0262(4) Uani 1 1 d .
O1 O 0.69108(14) 0.24935(13) 0.57185(13) 0.0233(4) Uani 1 1 d .
O3 O 0.38922(16) 0.11134(13) 0.26254(13) 0.0266(4) Uani 1 1 d .
C23 C 0.4673(2) 0.64933(17) 0.21877(19) 0.0214(6) Uani 1 1 d .
C12 C 0.5861(2) -0.12444(19) 0.4228(2) 0.0229(6) Uani 1 1 d .
H12 H 0.6338 -0.1601 0.4580 0.027 Uiso 1 1 calc R
C14 C 0.3756(2) 0.0338(2) 0.25804(18) 0.0229(6) Uani 1 1 d .
C28 C 0.3787(2) 0.65349(18) 0.25639(19) 0.0211(6) Uani 1 1 d .
C2 C 0.6864(2) 0.08072(18) 0.51973(16) 0.0200(5) Uani 1 1 d .
H2 H 0.6264 0.1105 0.5076 0.024 Uiso 1 1 calc R
C13 C 0.7643(2) 0.20421(18) 0.60316(18) 0.0220(6) Uani 1 1 d .
C26 C 0.6344(3) 0.63361(18) 0.1537(2) 0.0265(7) Uani 1 1 d .
H26 H 0.6909 0.6290 0.1306 0.032 Uiso 1 1 calc R
C11 C 0.5048(2) -0.15849(19) 0.3655(2) 0.0252(6) Uani 1 1 d .
H11 H 0.4972 -0.2171 0.3623 0.030 Uiso 1 1 calc R
C15 C 0.7081(2) 0.53183(18) 0.27690(18) 0.0215(6) Uani 1 1 d .
C1 C 0.6885(2) 0.00006(18) 0.48680(17) 0.0204(5) Uani 1 1 d .
C16 C 0.7076(2) 0.50292(17) 0.36170(17) 0.0193(5) Uani 1 1 d .
H16 H 0.6578 0.5216 0.3891 0.023 Uiso 1 1 calc R
O4 O 0.30352(18) 0.00474(15) 0.20243(16) 0.0356(5) Uani 1 1 d .
C22 C 0.5441(2) 0.59802(17) 0.26003(17) 0.0193(5) Uani 1 1 d .
H22 H 0.5384 0.5679 0.3113 0.023 Uiso 1 1 calc R
C9 C 0.4458(2) -0.02232(18) 0.31869(17) 0.0197(5) Uani 1 1 d .
C10 C 0.4335(2) -0.10791(18) 0.31196(18) 0.0222(6) Uani 1 1 d .
H10 H 0.3781 -0.1314 0.2721 0.027 Uiso 1 1 calc R
C8 C 0.5271(2) 0.01205(17) 0.37761(16) 0.0200(5) Uani 1 1 d .
H8 H 0.5334 0.0707 0.3823 0.024 Uiso 1 1 calc R
C27 C 0.7722(2) 0.41747(17) 0.49727(18) 0.0209(5) Uani 1 1 d .
C3 C 0.7705(2) 0.11772(19) 0.56975(18) 0.0224(6) Uani 1 1 d .
C17 C 0.7778(2) 0.44751(18) 0.40725(18) 0.0216(6) Uani 1 1 d .
C4 C 0.8599(2) 0.07649(19) 0.58594(18) 0.0252(6) Uani 1 1 d .
H4 H 0.9178 0.1029 0.6186 0.030 Uiso 1 1 calc R
C24 C 0.4738(2) 0.69417(19) 0.14352(19) 0.0272(6) Uani 1 1 d .
H24 H 0.4221 0.7300 0.1150 0.033 Uiso 1 1 calc R
C7 C 0.5995(2) -0.03831(17) 0.43000(17) 0.0199(5) Uani 1 1 d .
C18 C 0.8513(2) 0.4209(2) 0.3678(2) 0.0287(7) Uani 1 1 d .
H18 H 0.8995 0.3829 0.3980 0.034 Uiso 1 1 calc R
C20 C 0.7829(2) 0.5050(2) 0.2402(2) 0.0307(7) Uani 1 1 d .
H20 H 0.7858 0.5245 0.1831 0.037 Uiso 1 1 calc R
C21 C 0.6293(2) 0.58866(18) 0.22949(18) 0.0211(5) Uani 1 1 d .
C6 C 0.7798(2) -0.04164(18) 0.50516(19) 0.0254(6) Uani 1 1 d .
H6 H 0.7836 -0.0965 0.4838 0.030 Uiso 1 1 calc R
C5 C 0.8639(2) -0.0031(2) 0.55409(19) 0.0278(6) Uani 1 1 d .
H5 H 0.9246 -0.0318 0.5657 0.033 Uiso 1 1 calc R
C25 C 0.5571(3) 0.6856(2) 0.1111(2) 0.0311(7) Uani 1 1 d .
H25 H 0.5619 0.7152 0.0593 0.037 Uiso 1 1 calc R
O8 O 0.30813(17) 0.69913(16) 0.22569(14) 0.0323(5) Uani 1 1 d .
C19 C 0.8542(3) 0.4499(2) 0.2848(2) 0.0368(8) Uani 1 1 d .
H19 H 0.9049 0.4323 0.2580 0.044 Uiso 1 1 calc R
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'
In In 0.0822 5.0449 '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'
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
O7 In1 O3 115.86(8) 3_666 4_666
O7 In1 O6 137.41(8) 3_666 .
O3 In1 O6 94.11(8) 4_666 .
O7 In1 O1 89.21(8) 3_666 .
O3 In1 O1 139.14(8) 4_666 .
O6 In1 O1 86.08(8) . .
O7 In1 O2 129.01(8) 3_666 .
O3 In1 O2 82.03(7) 4_666 .
O6 In1 O2 82.23(8) . .
O1 In1 O2 57.46(7) . .
O7 In1 O5 80.42(7) 3_666 .
O3 In1 O5 130.59(8) 4_666 .
O6 In1 O5 57.00(7) . .
O1 In1 O5 82.81(7) . .
O2 In1 O5 125.31(7) . .
O7 In1 O4 83.88(9) 3_666 4_666
O3 In1 O4 57.11(8) 4_666 4_666
O6 In1 O4 88.72(9) . 4_666
O1 In1 O4 163.25(8) . 4_666
O2 In1 O4 137.40(8) . 4_666
O5 In1 O4 81.00(8) . 4_666
O7 In1 O8 55.45(7) 3_666 3_666
O3 In1 O8 83.88(8) 4_666 3_666
O6 In1 O8 164.47(8) . 3_666
O1 In1 O8 85.47(8) . 3_666
O2 In1 O8 82.24(8) . 3_666
O5 In1 O8 134.39(7) . 3_666
O4 In1 O8 102.88(9) 4_666 3_666
O7 In1 C27 108.86(8) 3_666 .
O3 In1 C27 114.72(9) 4_666 .
O6 In1 C27 28.57(8) . .
O1 In1 C27 83.12(8) . .
O2 In1 C27 104.28(8) . .
O5 In1 C27 28.44(8) . .
O4 In1 C27 84.70(9) 4_666 .
O8 In1 C27 160.77(8) 3_666 .
O7 In1 C14 101.09(8) 3_666 4_666
O3 In1 C14 28.62(9) 4_666 4_666
O6 In1 C14 91.23(8) . 4_666
O1 In1 C14 167.27(8) . 4_666
O2 In1 C14 109.85(8) . 4_666
O5 In1 C14 106.11(9) . 4_666
O4 In1 C14 28.50(9) 4_666 4_666
O8 In1 C14 94.17(8) 3_666 4_666
C27 In1 C14 100.34(9) . 4_666
O7 In1 C13 111.03(8) 3_666 .
O3 In1 C13 110.89(8) 4_666 .
O6 In1 C13 82.47(8) . .
O1 In1 C13 28.57(8) . .
O2 In1 C13 28.92(8) . .
O5 In1 C13 104.26(8) . .
O4 In1 C13 164.69(9) 4_666 .
O8 In1 C13 83.87(8) 3_666 .
C27 In1 C13 93.27(8) . .
C14 In1 C13 138.72(9) 4_666 .
O7 In1 C28 28.19(9) 3_666 3_666
O3 In1 C28 100.29(9) 4_666 3_666
O6 In1 C28 164.26(9) . 3_666
O1 In1 C28 87.15(8) . 3_666
O2 In1 C28 105.92(8) . 3_666
O5 In1 C28 108.02(8) . 3_666
O4 In1 C28 93.75(9) 4_666 3_666
O8 In1 C28 27.25(8) 3_666 3_666
C27 In1 C28 136.22(9) . 3_666
C14 In1 C28 98.35(9) 4_666 3_666
C13 In1 C28 98.12(9) . 3_666
C27 O6 In1 91.96(17) . .
C27 O5 In1 89.90(16) . .
C13 O2 In1 90.73(17) . .
C28 O7 In1 99.26(18) . 3_666
C13 O1 In1 91.95(17) . .
C14 O3 In1 94.50(18) . 4_565
C22 C23 C24 119.7(3) . .
C22 C23 C28 118.3(3) . .
C24 C23 C28 122.0(3) . .
C11 C12 C7 121.2(3) . .
C11 C12 H12 119.4 . .
C7 C12 H12 119.4 . .
O4 C14 O3 119.6(3) . .
O4 C14 C9 120.6(3) . .
O3 C14 C9 119.7(3) . .
O4 C14 In1 62.76(16) . 4_565
O3 C14 In1 56.88(15) . 4_565
C9 C14 In1 176.3(2) . 4_565
O8 C28 O7 120.8(3) . .
O8 C28 C23 122.9(3) . .
O7 C28 C23 116.4(3) . .
O8 C28 In1 68.22(17) . 3_666
O7 C28 In1 52.55(14) . 3_666
C23 C28 In1 168.9(2) . 3_666
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
O1 C13 O2 119.8(3) . .
O1 C13 C3 120.9(3) . .
O2 C13 C3 119.3(3) . .
O1 C13 In1 59.49(15) . .
O2 C13 In1 60.35(15) . .
C3 C13 In1 175.6(2) . .
C21 C26 C25 121.0(3) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C12 C11 C10 121.0(3) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C20 C15 C16 117.4(3) . .
C20 C15 C21 122.7(3) . .
C16 C15 C21 119.9(2) . .
C2 C1 C6 117.6(3) . .
C2 C1 C7 121.1(3) . .
C6 C1 C7 121.2(3) . .
C17 C16 C15 121.9(2) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C14 O4 In1 88.74(18) . 4_565
C23 C22 C21 122.9(3) . .
C23 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C10 C9 C8 120.7(3) . .
C10 C9 C14 120.1(3) . .
C8 C9 C14 119.1(3) . .
C9 C10 C11 118.3(3) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C9 C8 C7 121.2(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
O5 C27 O6 121.1(2) . .
O5 C27 C17 118.7(3) . .
O6 C27 C17 120.2(3) . .
O5 C27 In1 61.66(14) . .
O6 C27 In1 59.47(14) . .
C17 C27 In1 178.2(2) . .
C2 C3 C4 120.6(3) . .
C2 C3 C13 118.9(3) . .
C4 C3 C13 120.5(3) . .
C18 C17 C16 119.1(3) . .
C18 C17 C27 121.4(3) . .
C16 C17 C27 119.5(2) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C25 C24 C23 118.8(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C8 C7 C12 117.6(3) . .
C8 C7 C1 119.8(3) . .
C12 C7 C1 122.6(3) . .
C19 C18 C17 119.8(3) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C15 C20 C19 121.7(3) . .
C15 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C26 C21 C22 116.7(3) . .
C26 C21 C15 123.5(3) . .
C22 C21 C15 119.7(2) . .
C5 C6 C1 120.6(3) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C24 C25 C26 120.9(3) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C28 O8 In1 84.53(18) . 3_666
C18 C19 C20 120.1(3) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O7 2.161(2) 3_666
In1 O3 2.208(2) 4_666
In1 O6 2.262(2) .
In1 O1 2.269(2) .
In1 O2 2.288(2) .
In1 O5 2.3097(19) .
In1 O4 2.338(2) 4_666
In1 O8 2.506(2) 3_666
In1 C27 2.624(3) .
In1 C14 2.628(3) 4_666
In1 C13 2.633(3) .
In1 C28 2.687(3) 3_666
O6 C27 1.256(4) .
O5 C27 1.250(4) .
O2 C13 1.273(3) .
O7 C28 1.286(4) .
O7 In1 2.161(2) 3_666
O1 C13 1.260(4) .
O3 C14 1.263(4) .
O3 In1 2.208(2) 4_565
C23 C22 1.388(4) .
C23 C24 1.394(4) .
C23 C28 1.498(4) .
C12 C11 1.384(5) .
C12 C7 1.401(4) .
C12 H12 0.9500 .
C14 O4 1.254(4) .
C14 C9 1.494(4) .
C14 In1 2.628(3) 4_565
C28 O8 1.236(4) .
C28 In1 2.687(3) 3_666
C2 C3 1.384(4) .
C2 C1 1.399(4) .
C2 H2 0.9500 .
C13 C3 1.497(4) .
C26 C21 1.397(4) .
C26 C25 1.406(5) .
C26 H26 0.9500 .
C11 C10 1.400(4) .
C11 H11 0.9500 .
C15 C20 1.379(4) .
C15 C16 1.397(4) .
C15 C21 1.489(4) .
C1 C6 1.417(4) .
C1 C7 1.482(4) .
C16 C17 1.392(4) .
C16 H16 0.9500 .
O4 In1 2.338(2) 4_565
C22 C21 1.399(4) .
C22 H22 0.9500 .
C9 C10 1.391(4) .
C9 C8 1.396(4) .
C10 H10 0.9500 .
C8 C7 1.400(4) .
C8 H8 0.9500 .
C27 C17 1.497(4) .
C3 C4 1.391(4) .
C17 C18 1.389(4) .
C4 C5 1.380(4) .
C4 H4 0.9500 .
C24 C25 1.388(4) .
C24 H24 0.9500 .
C18 C19 1.380(4) .
C18 H18 0.9500 .
C20 C19 1.392(5) .
C20 H20 0.9500 .
C6 C5 1.389(4) .
C6 H6 0.9500 .
C5 H5 0.9500 .
C25 H25 0.9500 .
O8 In1 2.506(2) 3_666
C19 H19 0.9500 .
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 -0.003 0.002 0.002 1302 381 ' '
