#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036237.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_7036237
loop_
_publ_author_name
'Bu, Fei'
'Lin, Qipu'
'Zhai, Quan-Guo'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Charge-tunable indium-organic frameworks built from cationic, anionic,
 and neutral building blocks.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16671
_journal_page_last               16674
_journal_paper_doi               10.1039/c5dt02861b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H4 In O10, 1.04(C2 H7 N), 8(H0.50)'
_chemical_formula_sum            'C14.08 H15.28 In N1.04 O10'
_chemical_formula_weight         473.89
_chemical_name_systematic        Compound2
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7460(4)
_cell_length_b                   9.7460(4)
_cell_length_c                   31.081(2)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.62
_cell_volume                     2952.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      195(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6628
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      1.01
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         725
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+7.3168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                694
_reflns_number_total             725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02861b2.cif
_cod_data_source_block           Compound-2
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036236--7036238.cif.
;
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_database_code               7036237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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 0.7500 0.6250 0.0229(3) Uani 1 8 d S . .
O3 O -0.5000 0.7500 0.6487(2) 0.0352(14) Uani 1 4 d S . .
O1 O -0.7645(4) 0.7500 0.61545(12) 0.0380(9) Uani 1 2 d S . .
O2 O -0.8508(4) 0.7500 0.68076(11) 0.0346(9) Uani 1 2 d S . .
C1 C -0.7486(5) 0.7500 0.65582(18) 0.0333(12) Uani 1 2 d S . .
C2 C -0.6122(5) 0.7500 0.67566(17) 0.0371(13) Uani 1 2 d S . .
C3 C -0.5735(6) 0.7500 0.7171(2) 0.0517(17) Uani 1 2 d S . .
H3A H -0.6308 0.7500 0.7411 0.062 Uiso 1 2 calc SR . .
N1 N -0.526(6) 1.171(5) 0.6017(17) 0.13(2) Uani 0.13 1 d PDU A -1
H1A H -0.4996 1.2500 0.6141 0.157 Uiso 0.50 4 calc SPR A -1
H1B H -0.5726 1.1911 0.5775 0.157 Uiso 0.13 1 calc PR A -1
C4 C -0.400(8) 1.081(9) 0.591(4) 0.14(2) Uani 0.13 1 d PDU A -1
H4A H -0.3412 1.1298 0.5716 0.207 Uiso 0.13 1 calc PR A -1
H4B H -0.4298 0.9971 0.5780 0.207 Uiso 0.13 1 calc PR A -1
H4C H -0.3510 1.0611 0.6171 0.207 Uiso 0.13 1 calc PR A -1
C5 C -0.619(7) 1.090(7) 0.633(2) 0.11(2) Uani 0.13 1 d PDU A -1
H5A H -0.6992 1.1430 0.6395 0.158 Uiso 0.13 1 calc PR A -1
H5B H -0.5697 1.0701 0.6588 0.158 Uiso 0.13 1 calc PR A -1
H5C H -0.6466 1.0051 0.6194 0.158 Uiso 0.13 1 calc PR A -1
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
O2 In1 O2 125.94(11) 27_356 .
O2 In1 O2 79.98(18) 27_356 20_577
O2 In1 O2 125.94(11) . 20_577
O2 In1 O2 125.94(11) 27_356 10_264
O2 In1 O2 79.98(18) . 10_264
O2 In1 O2 125.94(11) 20_577 10_264
O2 In1 O1 137.36(13) 27_356 20_577
O2 In1 O1 84.36(7) . 20_577
O2 In1 O1 57.38(13) 20_577 20_577
O2 In1 O1 84.36(7) 10_264 20_577
O2 In1 O1 84.36(7) 27_356 .
O2 In1 O1 57.38(13) . .
O2 In1 O1 84.36(7) 20_577 .
O2 In1 O1 137.36(13) 10_264 .
O1 In1 O1 90.94(3) 20_577 .
O2 In1 O1 57.38(13) 27_356 27_356
O2 In1 O1 84.36(7) . 27_356
O2 In1 O1 137.36(13) 20_577 27_356
O2 In1 O1 84.36(7) 10_264 27_356
O1 In1 O1 165.26(19) 20_577 27_356
O1 In1 O1 90.94(2) . 27_356
O2 In1 O1 84.36(7) 27_356 10_264
O2 In1 O1 137.36(13) . 10_264
O2 In1 O1 84.36(7) 20_577 10_264
O2 In1 O1 57.38(13) 10_264 10_264
O1 In1 O1 90.94(2) 20_577 10_264
O1 In1 O1 165.26(19) . 10_264
O1 In1 O1 90.94(3) 27_356 10_264
O2 In1 C1 28.66(16) 27_356 27_356
O2 In1 C1 106.20(9) . 27_356
O2 In1 C1 108.64(15) 20_577 27_356
O2 In1 C1 106.20(9) 10_264 27_356
O1 In1 C1 166.02(15) 20_577 27_356
O1 In1 C1 87.32(4) . 27_356
O1 In1 C1 28.72(16) 27_356 27_356
O1 In1 C1 87.32(4) 10_264 27_356
O2 In1 C1 106.20(9) 27_356 .
O2 In1 C1 28.66(16) . .
O2 In1 C1 106.20(9) 20_577 .
O2 In1 C1 108.64(15) 10_264 .
O1 In1 C1 87.32(4) 20_577 .
O1 In1 C1 28.72(16) . .
O1 In1 C1 87.32(4) 27_356 .
O1 In1 C1 166.02(15) 10_264 .
C1 In1 C1 97.62(8) 27_356 .
O2 In1 C1 108.64(15) 27_356 20_577
O2 In1 C1 106.20(9) . 20_577
O2 In1 C1 28.66(16) 20_577 20_577
O2 In1 C1 106.20(9) 10_264 20_577
O1 In1 C1 28.72(16) 20_577 20_577
O1 In1 C1 87.32(4) . 20_577
O1 In1 C1 166.02(15) 27_356 20_577
O1 In1 C1 87.32(4) 10_264 20_577
C1 In1 C1 137.3(2) 27_356 20_577
C1 In1 C1 97.62(9) . 20_577
O2 In1 C1 106.20(9) 27_356 10_264
O2 In1 C1 108.64(15) . 10_264
O2 In1 C1 106.20(9) 20_577 10_264
O2 In1 C1 28.66(16) 10_264 10_264
O1 In1 C1 87.32(4) 20_577 10_264
O1 In1 C1 166.02(15) . 10_264
O1 In1 C1 87.32(4) 27_356 10_264
O1 In1 C1 28.72(16) 10_264 10_264
C1 In1 C1 97.62(9) 27_356 10_264
C1 In1 C1 137.3(2) . 10_264
C1 In1 C1 97.62(8) 20_577 10_264
C2 O3 C2 105.1(6) 10_364 .
C1 O1 In1 89.7(3) . .
C1 O2 In1 92.1(3) . .
O2 C1 O1 120.8(5) . .
O2 C1 C2 117.2(5) . .
O1 C1 C2 121.9(5) . .
O2 C1 In1 59.2(3) . .
O1 C1 In1 61.6(3) . .
C2 C1 In1 176.5(4) . .
C3 C2 O3 111.1(5) . .
C3 C2 C1 131.2(5) . .
O3 C2 C1 117.7(5) . .
C2 C3 C3 106.3(3) . 10_364
C2 C3 H3A 126.8 . .
C3 C3 H3A 126.8 10_364 .
C5 N1 C4 108(6) . .
C5 N1 H1A 110.2 . .
C4 N1 H1A 110.1 . .
C5 N1 H1B 110.0 . .
C4 N1 H1B 110.0 . .
H1A N1 H1B 108.4 . .
N1 C4 H4A 109.6 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.3 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.4 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.262(4) 27_356
In1 O2 2.262(4) .
In1 O2 2.262(4) 20_577
In1 O2 2.262(4) 10_264
In1 O1 2.315(4) 20_577
In1 O1 2.315(4) .
In1 O1 2.315(4) 27_356
In1 O1 2.315(4) 10_264
In1 C1 2.631(5) 27_356
In1 C1 2.631(5) .
In1 C1 2.631(5) 20_577
In1 C1 2.631(5) 10_264
O3 C2 1.378(6) 10_364
O3 C2 1.378(6) .
O1 C1 1.264(7) .
O2 C1 1.263(7) .
C1 C2 1.465(7) .
C2 C3 1.343(8) .
C3 C3 1.434(12) 10_364
C3 H3A 0.9300 .
N1 C5 1.54(2) .
N1 C4 1.55(2) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
