#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036238.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_7036238
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 In2 O13'
_chemical_formula_sum            'C12 H4 In2 O13'
_chemical_formula_weight         585.79
_chemical_name_systematic        Compound3
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 105.1130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7435(6)
_cell_length_b                   21.4819(12)
_cell_length_c                   10.7721(7)
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.18
_cell_volume                     2400.1(2)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8139
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.97
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      1.57
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112.0
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0279
_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)+(0.0341P)²+5.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                3434
_reflns_number_total             4274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02861b2.cif
_cod_data_source_block           Compound-3
_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/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      P2(1)/m
_cod_database_code               7036238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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
_atom_site_disorder_group
In1 In -0.67853(3) 0.058066(16) 1.18607(3) 0.01184(10) Uani 1 1 d . .
In3 In -1.0000 0.0000 1.0000 0.01089(12) Uani 1 2 d S .
In4 In -0.5000 0.0000 1.5000 0.01253(12) Uani 1 2 d S .
O1W O -0.5609(3) -0.00994(16) 1.3013(3) 0.0216(8) Uani 1 1 d . .
O2W O -0.5814(4) 0.0649(2) 1.0396(3) 0.0361(11) Uani 1 1 d . .
O3W O -0.7994(3) -0.01010(16) 1.0764(3) 0.0150(8) Uani 1 1 d . .
O1 O -0.7910(3) 0.06516(18) 1.3243(3) 0.0242(9) Uani 1 1 d . .
O2 O -0.6831(3) 0.03503(17) 1.5220(3) 0.0199(8) Uani 1 1 d . .
O3 O -0.9620(3) 0.03902(16) 1.8273(3) 0.0179(8) Uani 1 1 d . .
O4 O -1.1448(4) 0.09424(18) 1.7579(3) 0.0272(9) Uani 1 1 d . .
O5 O -1.0026(3) 0.09392(16) 1.0728(3) 0.0204(8) Uani 1 1 d . .
O6 O -0.8034(3) 0.13321(16) 1.0960(3) 0.0181(8) Uani 1 1 d . .
O7 O -0.5574(3) 0.13327(16) 1.2869(3) 0.0204(8) Uani 1 1 d . .
O8 O -0.4368(3) 0.09353(17) 1.4726(3) 0.0228(8) Uani 1 1 d . .
O9 O -0.8962(3) 0.06302(16) 1.6082(3) 0.0167(7) Uani 1 1 d . .
O10 O -0.9046(4) 0.2500 1.0801(4) 0.0180(11) Uani 1 2 d SU .
O11 O -0.4825(4) 0.2500 1.3713(4) 0.0167(11) Uani 1 2 d S .
C1 C -0.7822(4) 0.0555(2) 1.4411(4) 0.0146(10) Uani 1 1 d . .
C2 C -0.8989(5) 0.0697(2) 1.4814(4) 0.0134(11) Uani 1 1 d . .
C3 C -1.0170(5) 0.0869(3) 1.4136(5) 0.0217(12) Uani 1 1 d . .
H3A H -1.0437 0.0932 1.3252 0.026 Uiso 1 1 calc R .
C4 C -1.0930(5) 0.0937(3) 1.5015(5) 0.0217(12) Uani 1 1 d . .
H4A H -1.1785 0.1065 1.4835 0.026 Uiso 1 1 calc R .
C5 C -1.0170(5) 0.0779(2) 1.6153(5) 0.0168(11) Uani 1 1 d . .
C6 C -1.0445(5) 0.0709(2) 1.7444(5) 0.0170(11) Uani 1 1 d . .
C7 C -0.9232(5) 0.1372(2) 1.0756(5) 0.0199(12) Uani 1 1 d U .
C8 C -0.9819(5) 0.1991(3) 1.0497(6) 0.0332(14) Uani 1 1 d U .
C9 C -1.0992(9) 0.2176(4) 0.9679(12) 0.038(3) Uani 0.631(13) 1 d PU 1
H9A H -1.1646 0.1917 0.9222 0.046 Uiso 0.631(13) 1 calc PR 1
C9' C -1.1042(16) 0.2173(8) 1.066(2) 0.036(3) Uani 0.369(13) 1 d PU 2
H9'A H -1.1705 0.1912 1.0744 0.044 Uiso 0.369(13) 1 calc PR 2
C10 C -0.4779(5) 0.1375(2) 1.3952(4) 0.0152(11) Uani 1 1 d . .
C11 C -0.4255(5) 0.1994(2) 1.4411(4) 0.0154(11) Uani 1 1 d . .
C12 C -0.3370(5) 0.2175(2) 1.5475(5) 0.0224(12) Uani 1 1 d . .
H12A H -0.2855 0.1917 1.6094 0.027 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 0.0033 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
O3W In1 O1W 92.04(13) . .
O3W In1 O2W 88.97(14) . .
O1W In1 O2W 98.67(15) . .
O3W In1 O1 93.56(13) . .
O1W In1 O1 90.03(14) . .
O2W In1 O1 170.85(16) . .
O3W In1 O6 92.75(12) . .
O1W In1 O6 171.04(13) . .
O2W In1 O6 88.98(15) . .
O1 In1 O6 82.12(13) . .
O3W In1 O7 175.64(13) . .
O1W In1 O7 91.83(13) . .
O2W In1 O7 88.47(15) . .
O1 In1 O7 88.43(14) . .
O6 In1 O7 83.68(12) . .
O3W In3 O3W 180.0 . 3_357
O3W In3 O5 93.61(13) . .
O3W In3 O5 86.39(13) 3_357 .
O3W In3 O5 86.39(13) . 3_357
O3W In3 O5 93.61(13) 3_357 3_357
O5 In3 O5 180.00(7) . 3_357
O3W In3 O3 88.44(12) . 1_554
O3W In3 O3 91.56(12) 3_357 1_554
O5 In3 O3 88.51(13) . 1_554
O5 In3 O3 91.49(13) 3_357 1_554
O3W In3 O3 91.56(12) . 3_358
O3W In3 O3 88.44(12) 3_357 3_358
O5 In3 O3 91.49(13) . 3_358
O5 In3 O3 88.51(13) 3_357 3_358
O3 In3 O3 180.000(1) 1_554 3_358
O1W In4 O1W 180.000(1) 3_458 .
O1W In4 O8 91.11(13) 3_458 .
O1W In4 O8 88.89(13) . .
O1W In4 O8 88.89(13) 3_458 3_458
O1W In4 O8 91.11(13) . 3_458
O8 In4 O8 180.000(1) . 3_458
O1W In4 O2 95.57(13) 3_458 3_458
O1W In4 O2 84.43(13) . 3_458
O8 In4 O2 88.94(14) . 3_458
O8 In4 O2 91.06(14) 3_458 3_458
O1W In4 O2 84.43(13) 3_458 .
O1W In4 O2 95.57(13) . .
O8 In4 O2 91.06(14) . .
O8 In4 O2 88.94(14) 3_458 .
O2 In4 O2 180.000(1) 3_458 .
In4 O1W In1 120.91(16) . .
In1 O3W In3 124.46(16) . .
C1 O1 In1 140.6(3) . .
C1 O2 In4 131.8(3) . .
C6 O3 In3 123.5(3) . 1_556
C7 O5 In3 128.7(3) . .
C7 O6 In1 128.4(3) . .
C10 O7 In1 133.6(3) . .
C10 O8 In4 135.8(3) . .
C5 O9 C2 105.1(4) . .
C8 O10 C8 106.9(6) . 4_565
C11 O11 C11 104.9(5) 4_565 .
O1 C1 O2 125.3(4) . .
O1 C1 C2 114.7(4) . .
O2 C1 C2 120.0(4) . .
C3 C2 O9 110.1(4) . .
C3 C2 C1 131.2(4) . .
O9 C2 C1 118.6(4) . .
C2 C3 C4 107.1(4) . .
C2 C3 H3A 126.4 . .
C4 C3 H3A 126.4 . .
C5 C4 C3 105.6(4) . .
C5 C4 H4A 127.2 . .
C3 C4 H4A 127.2 . .
C4 C5 O9 112.0(4) . .
C4 C5 C6 131.2(5) . .
O9 C5 C6 116.7(4) . .
O4 C6 O3 127.1(4) . .
O4 C6 C5 117.2(4) . .
O3 C6 C5 115.6(4) . .
O6 C7 O5 127.8(5) . .
O6 C7 C8 117.9(5) . .
O5 C7 C8 114.3(5) . .
O10 C8 C9 108.6(6) . .
O10 C8 C9' 106.0(8) . .
C9 C8 C9' 44.6(8) . .
O10 C8 C7 118.5(5) . .
C9 C8 C7 130.6(6) . .
C9' C8 C7 126.2(9) . .
C9 C9 C8 106.5(5) 4_565 .
C9 C9 H9A 126.7 4_565 .
C8 C9 H9A 126.7 . .
C9' C9' C8 105.9(7) 4_565 .
C9' C9' H9'A 127.0 4_565 .
C8 C9' H9'A 127.0 . .
O7 C10 O8 126.5(5) . .
O7 C10 C11 118.9(4) . .
O8 C10 C11 114.6(4) . .
C12 C11 O11 110.7(4) . .
C12 C11 C10 132.0(4) . .
O11 C11 C10 116.9(4) . .
C11 C12 C12 106.8(3) . 4_565
C11 C12 H12A 126.6 . .
C12 C12 H12A 126.6 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3W 2.104(3) .
In1 O1W 2.110(3) .
In1 O2W 2.111(3) .
In1 O1 2.154(3) .
In1 O6 2.160(3) .
In1 O7 2.178(3) .
In3 O3W 2.109(3) .
In3 O3W 2.109(3) 3_357
In3 O5 2.168(3) .
In3 O5 2.168(3) 3_357
In3 O3 2.174(3) 1_554
In3 O3 2.174(3) 3_358
In4 O1W 2.080(3) 3_458
In4 O1W 2.080(3) .
In4 O8 2.166(4) .
In4 O8 2.166(4) 3_458
In4 O2 2.176(3) 3_458
In4 O2 2.176(3) .
O1 C1 1.254(5) .
O2 C1 1.267(5) .
O3 C6 1.281(6) .
O3 In3 2.174(3) 1_556
O4 C6 1.231(6) .
O5 C7 1.258(6) .
O6 C7 1.251(6) .
O7 C10 1.257(6) .
O8 C10 1.262(6) .
O9 C5 1.358(6) .
O9 C2 1.366(5) .
O10 C8 1.360(6) .
O10 C8 1.360(6) 4_565
O11 C11 1.372(5) 4_565
O11 C11 1.372(5) .
C1 C2 1.461(7) .
C2 C3 1.341(7) .
C3 C4 1.410(7) .
C3 H3A 0.9300 .
C4 C5 1.327(7) .
C4 H4A 0.9300 .
C5 C6 1.503(6) .
C7 C8 1.467(7) .
C8 C9 1.394(11) .
C8 C9' 1.423(18) .
C9 C9 1.393(19) 4_565
C9 H9A 0.9300 .
C9' C9' 1.40(3) 4_565
C9' H9'A 0.9300 .
C10 C11 1.477(7) .
C11 C12 1.342(7) .
C12 C12 1.397(10) 4_565
C12 H12A 0.9300 .
