#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036236.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_7036236
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         'C18 H6 In3 O19, 3(N0.17 O0.50), 6(O0.50)'
_chemical_formula_sum            'C18 H6 In3 N0.5 O23.5'
_chemical_formula_weight         949.69
_chemical_name_systematic        Compound1
_space_group_IT_number           155
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                90.000(10)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                120.000(8)
_cell_formula_units_Z            3
_cell_length_a                   13.9508(19)
_cell_length_b                   13.9508(19)
_cell_length_c                   22.402(7)
_cell_measurement_reflns_used    5874
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.48
_cell_volume                     3775.9(14)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7305
_diffrn_reflns_theta_full        23.84
_diffrn_reflns_theta_max         23.84
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      1.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1357.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1063P)²+20.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1244
_reflns_number_total             1273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02861b2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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      R32
_cod_original_formula_sum        'C18 H6 In3 N0.50 O23.50'
_cod_database_code               7036236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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 0.47964(5) 0.6667 0.1667 0.0250(3) Uani 1 2 d S
O1W O 0.6290(7) 0.6667 0.1667 0.071(4) Uani 1 2 d S
O1 O 0.4324(6) 0.5551(5) 0.0912(3) 0.0453(16) Uani 1 1 d .
O2 O 0.2491(5) 0.4405(5) 0.1091(3) 0.0412(15) Uani 1 1 d .
O3 O 0.4215(6) 0.4215(6) 0.0000 0.0362(17) Uani 1 2 d S
O4 O 0.3333 0.6667 0.1667 0.028(3) Uani 1 6 d S
C1 C 0.3373(7) 0.4686(7) 0.0828(4) 0.036(2) Uani 1 1 d .
C2 C 0.3293(7) 0.3886(7) 0.0359(3) 0.0352(18) Uani 1 1 d .
C3 C 0.2503(9) 0.2896(8) 0.0234(5) 0.056(3) Uani 1 1 d .
H3A H 0.1813 0.2517 0.0417 0.067 Uiso 1 1 calc R
N1 N 0.0000 0.0000 0.0000 0.167(18) Uani 0.50 6 d SPU
O5 O 0.0000 0.083(2) 0.0000 0.164(17) Uani 0.50 2 d SPU
O2W O 0.8538(11) 0.8490(13) 0.1660(7) 0.062(4) Uani 0.50 1 d PU
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0273(4) 0.0272(5) 0.0205(4) 0.0031(3) 0.00154(15) 0.0136(2)
O1W 0.040(4) 0.062(7) 0.119(11) 0.004(7) 0.002(3) 0.031(3)
O1 0.045(4) 0.040(3) 0.043(4) -0.014(3) 0.013(3) 0.016(3)
O2 0.047(4) 0.044(4) 0.030(3) -0.007(3) 0.016(3) 0.021(3)
O3 0.040(3) 0.040(3) 0.032(4) -0.010(2) 0.010(2) 0.022(4)
O4 0.036(4) 0.036(4) 0.011(6) 0.000 0.000 0.018(2)
C1 0.041(5) 0.038(5) 0.033(5) -0.002(4) -0.003(4) 0.023(4)
C2 0.034(4) 0.036(4) 0.034(4) -0.006(4) 0.014(4) 0.017(4)
C3 0.047(6) 0.046(6) 0.058(6) -0.013(5) 0.023(5) 0.012(5)
N1 0.060(11) 0.060(11) 0.38(5) 0.000 0.000 0.030(6)
O5 0.048(12) 0.055(9) 0.39(5) -0.018(7) -0.037(15) 0.024(6)
O2W 0.039(8) 0.077(9) 0.063(9) 0.028(8) 0.008(6) 0.023(7)
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'
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'
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
O4 In1 O1W 180.000(2) . .
O4 In1 O2 93.29(18) . 12
O1W In1 O2 86.71(17) . 12
O4 In1 O2 93.30(17) . 2_665
O1W In1 O2 86.70(18) . 2_665
O2 In1 O2 173.4(4) 12 2_665
O4 In1 O1 93.15(19) . 11_565
O1W In1 O1 86.85(19) . 11_565
O2 In1 O1 91.5(3) 12 11_565
O2 In1 O1 88.2(3) 2_665 11_565
O4 In1 O1 93.15(19) . .
O1W In1 O1 86.85(19) . .
O2 In1 O1 88.2(3) 12 .
O2 In1 O1 91.5(3) 2_665 .
O1 In1 O1 173.7(4) 11_565 .
C1 O1 In1 126.1(6) . .
C1 O2 In1 135.7(6) . 3_565
C2 O3 C2 102.1(8) 4 .
In1 O4 In1 120.0 2_665 3_565
In1 O4 In1 120.0 2_665 .
In1 O4 In1 120.0 3_565 .
O2 C1 O1 128.6(8) . .
O2 C1 C2 114.0(8) . .
O1 C1 C2 117.4(8) . .
C3 C2 O3 112.4(7) . .
C3 C2 C1 130.8(8) . .
O3 C2 C1 116.7(7) . .
C2 C3 C3 106.6(5) . 4
C2 C3 H3A 126.7 . .
C3 C3 H3A 126.7 4 .
O5 N1 O5 120.000(1) 2 .
O5 N1 O5 120.0 2 3
O5 N1 O5 120.0 . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O4 2.0410(7) .
In1 O1W 2.084(10) .
In1 O2 2.149(5) 12
In1 O2 2.149(5) 2_665
In1 O1 2.165(6) 11_565
In1 O1 2.165(6) .
O1 C1 1.284(12) .
O2 C1 1.238(11) .
O2 In1 2.149(5) 3_565
O3 C2 1.387(9) 4
O3 C2 1.387(9) .
O4 In1 2.0410(7) 2_665
O4 In1 2.0410(7) 3_565
C1 C2 1.495(12) .
C2 C3 1.295(14) .
C3 C3 1.416(19) 4
C3 H3A 0.9300 .
N1 O5 1.16(3) 2
N1 O5 1.16(3) .
N1 O5 1.16(3) 3
