#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:27:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/50/7225080.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_7225080
loop_
_publ_author_name
'Li, Xingyu'
'Chen, Dashu'
'Liu, Yue'
'Yu, Ziyang'
'Xia, Qiansu'
'Xing, Hongzhu'
'Sun, Wendong'
_publ_section_title
;
 Anthracene-based indium metal--organic framework as a promising
 photosensitizer for visible-light-induced atom transfer radical
 polymerization
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3696
_journal_paper_doi               10.1039/C6CE00465B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         C34H14InO8
_chemical_formula_sum            'C34 H14 In O8'
_chemical_formula_weight         665.27
_chemical_name_common            NNU-32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9523(7)
_cell_length_b                   9.9523(7)
_cell_length_c                   36.798(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3644.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17219
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0413
_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)+(0.0741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1035
_reflns_number_total             1517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00465b2.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225080.cif.
;
_cod_original_sg_symbol_H-M      P42/mmc
_cod_database_code               7225080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'y, x, -z+1/2'
'-x, y, -z'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'-y, -x, z-1/2'
'x, -y, z'
'y, x, 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 0.0000 0.0000 0.2500 0.0530(3) Uani 1 8 d S
O1 O 0.0000 0.1431(4) 0.20526(10) 0.0795(12) Uani 1 2 d S
O2 O 0.0000 0.2444(5) 0.25683(9) 0.1104(17) Uani 1 2 d S
C1 C 0.0000 0.2457(6) 0.22408(16) 0.086(2) Uani 1 2 d SU
C2 C 0.0000 0.5000 0.2235(2) 0.100(3) Uani 1 4 d SDU
H2A H 0.0000 0.5000 0.2488 0.120 Uiso 1 4 calc SR
C3 C 0.0000 0.3817(5) 0.20457(15) 0.115(3) Uani 1 2 d SDU
C4 C 0.0000 0.3826(5) 0.16726(15) 0.146(4) Uani 1 2 d SDU
H4A H 0.0000 0.3017 0.1546 0.175 Uiso 1 2 calc SR
C5 C 0.0000 0.5000 0.1488(2) 0.158(6) Uani 1 4 d SDU
C6 C 0.0000 0.5000 0.1077(3) 0.209(8) Uani 1 4 d SU
C7 C 0.0000 0.5000 0.0766(3) 0.273(11) Uani 1 4 d SU
C8 C 0.0000 0.5000 0.0378(3) 0.272(11) Uani 1 4 d SU
C9 C 0.0667(17) 0.3785(11) 0.0186(2) 0.167(10) Uani 0.50 1 d PU
C10 C 0.0863(17) 0.2641(14) 0.0389(3) 0.202(10) Uani 0.50 1 d PU
H10A H 0.0768 0.2619 0.0641 0.243 Uiso 0.50 1 calc PR
C11 C 0.120(3) 0.156(2) 0.0191(4) 0.279(13) Uani 0.50 1 d PU
H11A H 0.1452 0.0773 0.0311 0.334 Uiso 0.50 1 calc PR
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 In1 O1 124.89(12) 3 10_556
O1 In1 O1 81.7(2) 3 .
O1 In1 O1 124.89(12) 10_556 .
O1 In1 O1 124.89(12) 3 12_556
O1 In1 O1 81.7(2) 10_556 12_556
O1 In1 O1 124.89(12) . 12_556
O1 In1 O2 85.54(6) 3 12_556
O1 In1 O2 136.75(13) 10_556 12_556
O1 In1 O2 85.54(6) . 12_556
O1 In1 O2 55.04(12) 12_556 12_556
O1 In1 O2 85.54(6) 3 10_556
O1 In1 O2 55.04(12) 10_556 10_556
O1 In1 O2 85.54(6) . 10_556
O1 In1 O2 136.75(13) 12_556 10_556
O2 In1 O2 168.21(15) 12_556 10_556
O1 In1 O2 136.75(13) 3 .
O1 In1 O2 85.54(6) 10_556 .
O1 In1 O2 55.04(12) . .
O1 In1 O2 85.54(6) 12_556 .
O2 In1 O2 90.605(15) 12_556 .
O2 In1 O2 90.605(15) 10_556 .
O1 In1 O2 55.04(12) 3 3
O1 In1 O2 85.54(6) 10_556 3
O1 In1 O2 136.75(13) . 3
O1 In1 O2 85.54(6) 12_556 3
O2 In1 O2 90.605(15) 12_556 3
O2 In1 O2 90.605(15) 10_556 3
O2 In1 O2 168.21(15) . 3
O1 In1 C1 27.83(14) 3 3
O1 In1 C1 105.95(11) 10_556 3
O1 In1 C1 109.55(19) . 3
O1 In1 C1 105.95(11) 12_556 3
O2 In1 C1 87.86(3) 12_556 3
O2 In1 C1 87.86(3) 10_556 3
O2 In1 C1 164.59(16) . 3
O2 In1 C1 27.21(14) 3 3
O1 In1 C1 105.95(11) 3 10_556
O1 In1 C1 27.83(14) 10_556 10_556
O1 In1 C1 105.95(11) . 10_556
O1 In1 C1 109.55(19) 12_556 10_556
O2 In1 C1 164.59(16) 12_556 10_556
O2 In1 C1 27.21(14) 10_556 10_556
O2 In1 C1 87.86(3) . 10_556
O2 In1 C1 87.86(3) 3 10_556
C1 In1 C1 97.59(9) 3 10_556
O1 In1 C1 105.95(11) 3 12_556
O1 In1 C1 109.55(19) 10_556 12_556
O1 In1 C1 105.95(11) . 12_556
O1 In1 C1 27.83(14) 12_556 12_556
O2 In1 C1 27.21(14) 12_556 12_556
O2 In1 C1 164.59(16) 10_556 12_556
O2 In1 C1 87.86(3) . 12_556
O2 In1 C1 87.86(3) 3 12_556
C1 In1 C1 97.59(9) 3 12_556
C1 In1 C1 137.4(3) 10_556 12_556
O1 In1 C1 109.55(19) 3 .
O1 In1 C1 105.95(11) 10_556 .
O1 In1 C1 27.83(14) . .
O1 In1 C1 105.95(11) 12_556 .
O2 In1 C1 87.86(3) 12_556 .
O2 In1 C1 87.86(3) 10_556 .
O2 In1 C1 27.21(14) . .
O2 In1 C1 164.59(16) 3 .
C1 In1 C1 137.4(3) 3 .
C1 In1 C1 97.59(9) 10_556 .
C1 In1 C1 97.59(9) 12_556 .
C1 O1 In1 96.7(3) . .
C1 O2 In1 84.7(4) . .
O2 C1 O1 123.5(5) . .
O2 C1 C3 118.6(6) . .
O1 C1 C3 117.9(5) . .
O2 C1 In1 68.1(3) . .
O1 C1 In1 55.4(3) . .
C3 C1 In1 173.4(4) . .
C3 C2 C3 118.8(6) . 3_565
C3 C2 H2A 120.6 . .
C3 C2 H2A 120.6 3_565 .
C2 C3 C4 120.2(5) . .
C2 C3 C1 121.5(5) . .
C4 C3 C1 118.3(5) . .
C5 C4 C3 120.5(5) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C4 119.8(7) 3_565 .
C4 C5 C6 120.1(4) 3_565 .
C4 C5 C6 120.1(4) . .
C7 C6 C5 180.000(1) . .
C6 C7 C8 180.000(1) . .
C7 C8 C9 117.1(5) . 13
C7 C8 C9 117.1(5) . .
C9 C8 C9 50.7(12) 13 .
C7 C8 C9 117.1(5) . 3_565
C9 C8 C9 102.5(10) 13 3_565
C9 C8 C9 125.7(11) . 3_565
C7 C8 C9 117.1(5) . 15_565
C9 C8 C9 125.7(11) 13 15_565
C9 C8 C9 102.5(10) . 15_565
C9 C8 C9 50.7(12) 3_565 15_565
C9 C9 C9 90.000(1) 13 11
C9 C9 C10 98.1(10) 13 .
C9 C9 C10 123.0(7) 11 .
C9 C9 C8 64.6(6) 13 .
C9 C9 C8 117.1(5) 11 .
C10 C9 C8 117.2(10) . .
C11 C10 C9 113.7(13) . .
C11 C10 C10 104.6(14) . 13
C9 C10 C10 81.9(10) . 13
C11 C10 H10A 123.1 . .
C9 C10 H10A 123.1 . .
C10 C10 H10A 84.2 13 .
C10 C11 C11 122.9(9) . 11
C10 C11 H11A 118.6 . .
C11 C11 H11A 118.6 11 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.177(3) 3
In1 O1 2.177(3) 10_556
In1 O1 2.177(3) .
In1 O1 2.177(3) 12_556
In1 O2 2.445(5) 12_556
In1 O2 2.445(5) 10_556
In1 O2 2.445(5) .
In1 O2 2.445(5) 3
In1 C1 2.625(6) 3
In1 C1 2.625(6) 10_556
In1 C1 2.625(6) 12_556
In1 C1 2.625(6) .
O1 C1 1.234(6) .
O2 C1 1.205(6) .
C1 C3 1.532(7) .
C2 C3 1.368(6) .
C2 C3 1.368(6) 3_565
C2 H2A 0.9300 .
C3 C4 1.373(7) .
C4 C5 1.351(6) .
C4 H4A 0.9300 .
C5 C4 1.351(6) 3_565
C5 C6 1.515(14) .
C6 C7 1.142(14) .
C7 C8 1.430(14) .
C8 C9 1.550(12) 13
C8 C9 1.550(12) .
C8 C9 1.550(12) 3_565
C8 C9 1.550(12) 15_565
C9 C9 1.33(3) 13
C9 C9 1.365(16) 11
C9 C10 1.378(14) .
C10 C11 1.347(19) .
C10 C10 1.72(3) 13
C10 H10A 0.9300 .
C11 C11 1.40(3) 11
C11 H11A 0.9300 .
