#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:42:53 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704923.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_7704923
loop_
_publ_author_name
'Zhang, Chenghui'
'Shi, Huaizhong'
'Yan, Yan'
'Sun, Libo'
'Ye, Yu'
'Lu, Yizhong'
'Liang, Zhiqiang'
'Li, Jiyang'
_publ_section_title
;
 A zwitterionic ligand-based water-stable metal-organic framework showing
 photochromic and Cr(vi) removal properties.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10613
_journal_page_last               10620
_journal_paper_doi               10.1039/c9dt04679h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C36 H23 In3 N4 O12'
_chemical_formula_weight         1048.04
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   15.2848(7)
_cell_length_b                   15.2848(7)
_cell_length_c                   56.084(3)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.67
_cell_volume                     11347.2(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            37905
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.179
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             4590
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+78.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3340
_reflns_number_total             3459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04679h2.cif
_cod_data_source_block           1117
_cod_depositor_comments
;Adding full bibliography for 7704923.cif.

 Adding full bibliography for 7704923.cif.
;
_cod_original_cell_volume        11347.2(12)
_cod_database_code               7704923
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.896
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6378(2) 0.6029(2) 0.45506(5) 0.0262(5) Uani 1 1 d . U . . .
C2 C 0.7341(2) 0.6253(2) 0.44281(5) 0.0290(6) Uani 1 1 d . U . . .
C3 C 0.80399(17) 0.6080(3) 0.45444(7) 0.0283(8) Uani 1 2 d S TU P . .
H3A H 0.792134 0.584208 0.470620 0.034 Uiso 1 2 d R U P . .
C4 C 0.7506(2) 0.6588(3) 0.41927(5) 0.0375(7) Uani 1 1 d . U . . .
H4A H 0.702186 0.670350 0.411094 0.045 Uiso 1 1 d R U . . .
C5 C 0.8373(2) 0.6745(4) 0.40783(8) 0.0403(11) Uani 1 2 d S TU P . .
In1 In 0.41998(2) 0.58002(2) 0.44648(2) 0.01603(8) Uani 1 2 d S T P . .
In2 In 0.500000 0.500000 0.500000 0.01588(9) Uani 1 4 d S T P . .
O1 O 0.62718(16) 0.57227(19) 0.47609(4) 0.0366(5) Uani 1 1 d . U . . .
O2 O 0.57652(16) 0.6157(2) 0.44310(3) 0.0351(5) Uani 1 1 d . U . . .
O3 O 0.42948(10) 0.57052(10) 0.48350(4) 0.0249(5) Uani 1 2 d S T P . .
H3M H 0.399961 0.600023 0.492682 0.030 Uiso 0.5 2 d R U P . .
O4 O 0.4711(2) 0.73557(10) 0.44486(5) 0.0245(5) Uani 1 2 d S T P . .
C6 C 0.355(2) 0.496(2) 0.3926(4) 0.029(3) Uani 0.413(3) 1 d . U P A -1
H6A H 0.295233 0.446839 0.400363 0.034 Uiso 0.413(3) 1 calc R U P A -1
C7 C 0.362(2) 0.4863(18) 0.3684(3) 0.031(2) Uani 0.413(3) 1 d . U P A -1
H7A H 0.309658 0.431349 0.359940 0.037 Uiso 0.413(3) 1 calc R U P A -1
C9 C 0.522(2) 0.638(2) 0.3717(4) 0.041(3) Uani 0.413(3) 1 d . U P A -1
H9A H 0.581613 0.689542 0.364274 0.050 Uiso 0.413(3) 1 calc R U P A -1
C10 C 0.509(2) 0.642(2) 0.3956(4) 0.031(3) Uani 0.413(3) 1 d . U P A -1
H10A H 0.559731 0.695462 0.404695 0.038 Uiso 0.413(3) 1 calc R U P A -1
C11 C 0.45745(16) 0.54255(16) 0.33173(3) 0.0515(13) Uani 1 2 d GS TU P . .
C12 C 0.55227(18) 0.5668(4) 0.32307(4) 0.072(3) Uani 0.5 1 d G U P B -1
H12A H 0.608358 0.591923 0.333604 0.086 Uiso 0.5 1 calc R U P B -1
C13 C 0.5650(3) 0.5544(5) 0.29900(4) 0.068(2) Uani 0.5 1 d G U P B -1
H13A H 0.629710 0.571092 0.293083 0.081 Uiso 0.5 1 calc R U P B -1
N2 N 0.4828(4) 0.5176(4) 0.28360(4) 0.0484(11) Uani 1 2 d G TU P B .
C14 C 0.3880(3) 0.4926(4) 0.29226(6) 0.067(2) Uani 0.5 1 d G U P B -1
H14A H 0.331814 0.467028 0.281741 0.080 Uiso 0.5 1 calc R U P B -1
C15 C 0.3753(2) 0.5050(4) 0.31633(5) 0.068(2) Uani 0.5 1 d G U P B -1
H15A H 0.310419 0.487838 0.322251 0.082 Uiso 0.5 1 calc R U P B -1
N1 N 0.4266(6) 0.5720(6) 0.40623(4) 0.0252(6) Uani 1 2 d G TU P A .
C6A C 0.3984(7) 0.6240(6) 0.39047(8) 0.033(3) Uani 0.087(3) 1 d G U P A -2
H6AA H 0.373111 0.665307 0.396409 0.039 Uiso 0.087(3) 1 calc R U P A -2
C7A C 0.4072(5) 0.6153(4) 0.36603(7) 0.039(4) Uani 0.087(3) 1 d G U P A -2
H7AA H 0.387761 0.650493 0.355262 0.047 Uiso 0.087(3) 1 calc R U P A -2
C8 C 0.4442(3) 0.5551(2) 0.35736(3) 0.0422(10) Uani 1 2 d G TU P A .
C9A C 0.4725(5) 0.5033(4) 0.37312(5) 0.039(4) Uani 0.087(3) 1 d G U P A -2
H9AA H 0.497788 0.461961 0.367179 0.047 Uiso 0.087(3) 1 calc R U P A -2
C10A C 0.4637(6) 0.5120(5) 0.39756(4) 0.033(3) Uani 0.087(3) 1 d G U P A -2
H10B H 0.483140 0.476774 0.408322 0.040 Uiso 0.087(3) 1 calc R U P A -2
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
_geom_angle_publ_flag
O2 C1 O1 126.9(2) . . ?
O2 C1 C2 116.5(2) . . ?
O1 C1 C2 116.5(2) . . ?
C3 C2 C4 120.0(3) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C2 C1 119.7(2) . . ?
C2 C3 C2 120.1(3) 23_655 . ?
C2 C3 H3A 119.9 23_655 . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C2 119.2(3) . . ?
C5 C4 H4A 120.5 . . ?
C2 C4 H4A 120.4 . . ?
C4 C5 C4 121.5(4) 23_655 . ?
C4 C5 N2 119.1(5) 23_655 32 ?
C4 C5 N2 119.3(6) . 32 ?
O3 In1 O4 97.01(9) . 3_565 ?
O3 In1 O4 97.01(9) . . ?
O4 In1 O4 97.52(14) 3_565 . ?
O3 In1 O2 89.89(7) . 22_665 ?
O4 In1 O2 88.43(10) 3_565 22_665 ?
O4 In1 O2 170.24(10) . 22_665 ?
O3 In1 O2 89.89(7) . . ?
O4 In1 O2 170.24(9) 3_565 . ?
O4 In1 O2 88.43(10) . . ?
O2 In1 O2 84.69(14) 22_665 . ?
O3 In1 N1 168.18(11) . . ?
O4 In1 N1 90.56(19) 3_565 . ?
O4 In1 N1 90.95(18) . . ?
O2 In1 N1 81.23(16) 22_665 . ?
O2 In1 N1 81.58(18) . . ?
O3 In2 O3 180.00(5) 19_666 . ?
O3 In2 O1 88.51(7) 19_666 22_665 ?
O3 In2 O1 91.48(7) . 22_665 ?
O3 In2 O1 91.49(7) 19_666 4_556 ?
O3 In2 O1 88.52(7) . 4_556 ?
O1 In2 O1 180.00(12) 22_665 4_556 ?
O3 In2 O1 88.52(7) 19_666 . ?
O3 In2 O1 91.48(7) . . ?
O1 In2 O1 89.96(14) 22_665 . ?
O1 In2 O1 90.04(14) 4_556 . ?
O3 In2 O1 91.49(7) 19_666 19_666 ?
O3 In2 O1 88.52(7) . 19_666 ?
O1 In2 O1 90.04(14) 22_665 19_666 ?
O1 In2 O1 89.96(14) 4_556 19_666 ?
O1 In2 O1 180.0 . 19_666 ?
C1 O1 In2 133.96(19) . . ?
C1 O2 In1 137.07(18) . . ?
In2 O3 In1 123.27(12) . . ?
In2 O3 H3M 120.3 . . ?
In1 O3 H3M 116.5 . . ?
In1 O4 In1 142.04(14) . 2_665 ?
C7 C6 N1 125(2) . . ?
C7 C6 H6A 117.6 . . ?
N1 C6 H6A 117.6 . . ?
C8 C7 C6 118(2) . . ?
C8 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N1 C10 C9 121(2) . . ?
N1 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C15 119.9 . . ?
C12 C11 C8 119.8 . . ?
C15 C11 C8 120.3 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
N2 C13 C12 120.0 . . ?
N2 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 N2 C14 120.1 . . ?
C13 N2 C5 119.7(3) . 33_545 ?
C14 N2 C5 120.2(3) . 33_545 ?
C15 C14 N2 120.0 . . ?
C15 C14 H14A 120.0 . . ?
N2 C14 H14A 120.0 . . ?
C14 C15 C11 120.1 . . ?
C14 C15 H15A 120.0 . . ?
C11 C15 H15A 120.0 . . ?
C10 N1 C6 118.0(5) . . ?
C6A N1 C10A 120.0 . . ?
C10 N1 In1 117.4(11) . . ?
C6 N1 In1 124.5(12) . . ?
C6A N1 In1 124.49(16) . . ?
C10A N1 In1 115.44(18) . . ?
C7A C6A N1 119.88(7) . . ?
C7A C6A H6AA 120.1 . . ?
N1 C6A H6AA 120.1 . . ?
C8 C7A C6A 120.06(9) . . ?
C8 C7A H7AA 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C9A C8 C7A 120.0 . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C11 119.4(10) . . ?
C9A C8 C11 116.22(9) . . ?
C7A C8 C11 123.74(11) . . ?
C9 C8 C11 122.7(11) . . ?
C8 C9A C10A 119.91(7) . . ?
C8 C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C9A C10A N1 120.07(9) . . ?
C9A C10A H10B 120.0 . . ?
N1 C10A H10B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.244(3) . ?
C1 O1 1.249(3) . ?
C1 C2 1.500(4) . ?
C2 C3 1.386(3) . ?
C2 C4 1.392(4) . ?
C3 H3A 0.9605 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9599 . ?
C5 N2 1.434(11) 32 ?
In1 O3 2.092(2) . ?
In1 O4 2.1007(9) 3_565 ?
In1 O4 2.1007(9) . ?
In1 O2 2.180(2) 22_665 ?
In1 O2 2.180(2) . ?
In1 N1 2.266(2) . ?
In2 O3 2.084(3) 19_666 ?
In2 O3 2.084(3) . ?
In2 O1 2.156(2) 22_665 ?
In2 O1 2.156(2) 4_556 ?
In2 O1 2.156(2) . ?
In2 O1 2.156(2) 19_666 ?
O3 H3M 0.9356 . ?
C6 C7 1.37(3) . ?
C6 N1 1.36(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.32(2) . ?
C7 H7A 0.9500 . ?
C9 C10 1.36(3) . ?
C9 C8 1.47(2) . ?
C9 H9A 0.9500 . ?
C10 N1 1.32(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3916 . ?
C11 C15 1.3898 . ?
C11 C8 1.4773 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 N2 1.3902 . ?
C13 H13A 0.9500 . ?
N2 C14 1.3890 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
N1 C6A 1.3936(13) . ?
N1 C10A 1.3857 . ?
C6A C7A 1.3900 . ?
C6A H6AA 0.9500 . ?
C7A C8 1.3866 . ?
C7A H7AA 0.9500 . ?
C8 C9A 1.3929(13) . ?
C9A C10A 1.3900 . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.9500 . ?
