#------------------------------------------------------------------------------
#$Date: 2019-11-23 21:53:14 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 235452 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/63/7236368.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_7236368
loop_
_publ_author_name
'Han, Yun-Hu'
'Ye, Yingxiang'
'Tian, Chongbin'
'Zhang, Zhangjing'
'Du, Shao-Wu'
'Xiang, Shengchang'
_publ_section_title
;
 High proton conductivity in an unprecedented anionic metalloring organic
 framework (MROF) containing novel metalloring clusters with the largest
 diameter
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              18742
_journal_paper_doi               10.1039/C6TA07939C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C28 H33 In N3 O10.5 S'
_chemical_formula_weight         726.45
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13jsm1
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   25.164(7)
_cell_length_b                   25.164(7)
_cell_length_c                   28.417(10)
_cell_measurement_reflns_used    25647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6648
_cell_measurement_theta_min      2.6917
_cell_volume                     15584(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1445
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            93327
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku Crystalclear)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4452
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0632
_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)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                4641
_reflns_number_total             6103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta07939c2.cif
_cod_data_source_block           x_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'HEXAGONAL' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        15583(8)
_cod_original_sg_symbol_H-M      P6/mcc
_cod_original_formula_sum        'C28 H33 In N3 O10.50 S'
_cod_database_code               7236368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z+1/2'
'x-y, -y, -z+1/2'
'x, x-y, -z+1/2'
'y, x, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z-1/2'
'-x+y, y, z-1/2'
'-x, -x+y, z-1/2'
'-y, -x, z-1/2'
'x-y, -y, z-1/2'
'x, x-y, 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 0.475204(15) 0.311873(15) 0.5000 0.06136(16) Uani 1 2 d S
S1 S 0.30356(7) 0.37496(6) 0.5000 0.0792(4) Uani 1 2 d S
O1 O 0.46490(15) 0.30242(16) 0.57850(13) 0.0916(10) Uani 1 1 d .
O2 O 0.55647(15) 0.36353(14) 0.55113(10) 0.0888(8) Uani 1 1 d .
O3 O 0.46976(17) 0.39633(19) 0.5000 0.0939(13) Uani 1 2 d S
O4 O 0.38165(19) 0.31284(18) 0.5000 0.0907(12) Uani 1 2 d S
O5 O 0.20283(16) 0.40871(17) 0.5000 0.0772(9) Uani 1 2 d S
O6 O 0.26527(18) 0.50863(18) 0.5000 0.0779(10) Uani 1 2 d S
C1 C 0.5221(2) 0.3383(2) 0.58467(16) 0.0871(12) Uani 1 1 d .
C2 C 0.5467(2) 0.3525(3) 0.63414(17) 0.1010(14) Uani 1 1 d .
C3 C 0.6091(3) 0.3947(3) 0.64213(18) 0.124(2) Uani 1 1 d .
H3 H 0.6357 0.4125 0.6168 0.148 Uiso 1 1 calc R
C4 C 0.6309(3) 0.4095(3) 0.68773(19) 0.136(2) Uani 1 1 d .
H4 H 0.6722 0.4376 0.6926 0.163 Uiso 1 1 calc R
C5 C 0.5940(3) 0.3845(3) 0.72546(17) 0.1206(19) Uani 1 1 d .
C6 C 0.5320(3) 0.3416(3) 0.7172(2) 0.132(2) Uani 1 1 d .
H6 H 0.5059 0.3240 0.7428 0.159 Uiso 1 1 calc R
C7 C 0.5089(3) 0.3250(3) 0.67301(19) 0.1187(19) Uani 1 1 d .
H7 H 0.4679 0.2955 0.6687 0.142 Uiso 1 1 calc R
C8 C 0.4134(3) 0.3699(3) 0.5000 0.0783(14) Uani 1 2 d S
C9 C 0.3818(2) 0.4064(3) 0.5000 0.0839(17) Uani 1 2 d S
C10 C 0.4091(3) 0.4684(3) 0.5000 0.115(3) Uani 1 2 d S
H10 H 0.4515 0.4937 0.5000 0.139 Uiso 1 2 calc SR
C11 C 0.3686(3) 0.4915(3) 0.5000 0.108(3) Uani 1 2 d S
H11 H 0.3808 0.5330 0.5000 0.130 Uiso 1 2 calc SR
C12 C 0.3099(3) 0.4458(3) 0.5000 0.0725(13) Uani 1 2 d S
C13 C 0.2559(3) 0.4541(3) 0.5000 0.0755(14) Uani 1 2 d S
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'
S S 0.1246 0.1234 '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
O3 In1 O1 92.45(8) . 16_556
O3 In1 O1 92.45(8) . .
O1 In1 O1 167.24(18) 16_556 .
O3 In1 O6 164.34(14) . 15_556
O1 In1 O6 89.23(8) 16_556 15_556
O1 In1 O6 89.23(8) . 15_556
O3 In1 O2 85.49(12) . .
O1 In1 O2 135.11(12) 16_556 .
O1 In1 O2 57.10(11) . .
O6 In1 O2 82.36(11) 15_556 .
O3 In1 O2 85.49(12) . 16_556
O1 In1 O2 57.10(11) 16_556 16_556
O1 In1 O2 135.11(12) . 16_556
O6 In1 O2 82.36(11) 15_556 16_556
O2 In1 O2 78.06(16) . 16_556
O3 In1 O5 138.54(14) . 15_556
O1 In1 O5 84.27(9) 16_556 15_556
O1 In1 O5 84.27(9) . 15_556
O6 In1 O5 57.13(13) 15_556 15_556
O2 In1 O5 124.79(10) . 15_556
O2 In1 O5 124.79(10) 16_556 15_556
O3 In1 O4 56.39(13) . .
O1 In1 O4 86.46(8) 16_556 .
O1 In1 O4 86.46(8) . .
O6 In1 O4 139.27(14) 15_556 .
O2 In1 O4 126.88(10) . .
O2 In1 O4 126.88(10) 16_556 .
O5 In1 O4 82.15(13) 15_556 .
O3 In1 C8 27.95(16) . .
O1 In1 C8 89.41(8) 16_556 .
O1 In1 C8 89.41(8) . .
O6 In1 C8 167.71(16) 15_556 .
O2 In1 C8 107.03(13) . .
O2 In1 C8 107.03(13) 16_556 .
O5 In1 C8 110.59(16) 15_556 .
O4 In1 C8 28.44(15) . .
O3 In1 C1 89.55(11) . 16_556
O1 In1 C1 29.10(13) 16_556 16_556
O1 In1 C1 162.71(16) . 16_556
O6 In1 C1 84.36(11) 15_556 16_556
O2 In1 C1 106.01(16) . 16_556
O2 In1 C1 28.02(13) 16_556 16_556
O5 In1 C1 105.39(11) 15_556 16_556
O4 In1 C1 108.78(12) . 16_556
C8 In1 C1 100.18(12) . 16_556
O3 In1 C1 89.55(11) . .
O1 In1 C1 162.71(16) 16_556 .
O1 In1 C1 29.10(13) . .
O6 In1 C1 84.36(11) 15_556 .
O2 In1 C1 28.02(13) . .
O2 In1 C1 106.01(15) 16_556 .
O5 In1 C1 105.39(11) 15_556 .
O4 In1 C1 108.78(12) . .
C8 In1 C1 100.18(12) . .
C1 In1 C1 133.8(2) 16_556 .
O3 In1 C13 166.86(16) . 15_556
O1 In1 C13 86.28(8) 16_556 15_556
O1 In1 C13 86.28(8) . 15_556
O6 In1 C13 28.80(15) 15_556 15_556
O2 In1 C13 104.61(12) . 15_556
O2 In1 C13 104.61(12) 16_556 15_556
O5 In1 C13 28.32(14) 15_556 15_556
O4 In1 C13 110.47(15) . 15_556
C8 In1 C13 138.91(18) . 15_556
C1 In1 C13 95.55(11) 16_556 15_556
C1 In1 C13 95.55(11) . 15_556
C12 S1 C9 91.8(3) . .
C1 O1 In1 91.8(3) . .
C1 O2 In1 90.1(3) . .
C8 O3 In1 95.2(4) . .
C8 O4 In1 86.8(3) . .
C13 O5 In1 89.3(3) . 2
C13 O6 In1 92.0(3) . 2
O2 C1 O1 120.9(4) . .
O2 C1 C2 120.2(5) . .
O1 C1 C2 118.8(4) . .
O2 C1 In1 61.9(2) . .
O1 C1 In1 59.1(2) . .
C2 C1 In1 177.9(4) . .
C7 C2 C3 118.3(5) . .
C7 C2 C1 121.6(5) . .
C3 C2 C1 120.1(5) . .
C4 C3 C2 119.8(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 122.1(6) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 117.8(5) . .
C4 C5 C5 122.1(7) . 7_666
C6 C5 C5 119.7(7) . 7_666
C7 C6 C5 122.1(6) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C7 C2 119.8(6) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O3 C8 O4 121.6(5) . .
O3 C8 C9 119.7(5) . .
O4 C8 C9 118.7(5) . .
O3 C8 In1 56.9(3) . .
O4 C8 In1 64.7(3) . .
C9 C8 In1 176.6(4) . .
C10 C9 C8 126.3(5) . .
C10 C9 S1 109.7(4) . .
C8 C9 S1 124.0(4) . .
C9 C10 C11 114.9(5) . .
C9 C10 H10 122.5 . .
C11 C10 H10 122.5 . .
C12 C11 C10 111.1(6) . .
C12 C11 H11 124.4 . .
C10 C11 H11 124.4 . .
C11 C12 C13 125.1(6) . .
C11 C12 S1 112.4(5) . .
C13 C12 S1 122.5(4) . .
O5 C13 O6 121.6(5) . .
O5 C13 C12 120.6(5) . .
O6 C13 C12 117.8(5) . .
O5 C13 In1 62.4(3) . 2
O6 C13 In1 59.2(3) . 2
C12 C13 In1 177.0(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3 2.197(4) .
In1 O1 2.244(4) 16_556
In1 O1 2.244(4) .
In1 O6 2.265(4) 15_556
In1 O2 2.308(3) .
In1 O2 2.308(3) 16_556
In1 O5 2.334(4) 15_556
In1 O4 2.367(4) .
In1 C8 2.613(6) .
In1 C1 2.615(5) 16_556
In1 C1 2.615(5) .
In1 C13 2.634(5) 15_556
S1 C12 1.709(6) .
S1 C9 1.715(5) .
O1 C1 1.273(6) .
O2 C1 1.228(5) .
O3 C8 1.230(7) .
O4 C8 1.246(6) .
O5 C13 1.250(6) .
O5 In1 2.335(4) 2
O6 C13 1.270(6) .
O6 In1 2.265(4) 2
C1 C2 1.505(6) .
C2 C7 1.395(8) .
C2 C3 1.406(7) .
C3 C4 1.384(7) .
C3 H3 0.9300 .
C4 C5 1.350(8) .
C4 H4 0.9300 .
C5 C6 1.403(8) .
C5 C5 1.496(9) 7_666
C6 C7 1.359(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.486(7) .
C9 C10 1.352(8) .
C10 C11 1.405(9) .
C10 H10 0.9300 .
C11 C12 1.344(8) .
C11 H11 0.9300 .
C12 C13 1.475(7) .
C13 In1 2.634(5) 2
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 -0.006 -0.004 -0.002 10351 1295 ' '
2 0.333 0.667 0.000 76 25 ' '
3 0.333 0.667 0.500 76 25 ' '
4 0.667 0.333 0.000 76 25 ' '
5 0.667 0.333 0.500 76 25 ' '
