A hydrolytically stable anionic layered indium‒organic framework for the efficient removal of 90Sr from seawater
Li, Guodong; Ji, Guoxun; Liu, Wei; Zhang, Jiarong; Song, Liping; Cheng, Liwei; Wang, Xia; Wang, Yanlong; Liu, Jianjun; Chen, Xudan; Sun, Xinli; Diwu, Juan; Dalton Transactions  (2019) –; doi:10.1039/C9DT03112J

data_7702907
_publ_section_title
;
 A hydrolytically stable anionic layered indium--organic framework for the
 efficient removal of 90Sr from seawater
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03112J
_journal_year                    2019
_chemical_formula_moiety
'3(C14 H6 In N2 O8), C4 H9 N, 3(H) [+ solvent]'
_chemical_formula_sum            'C46 H30 In3 N7 O24'
_chemical_formula_weight         1409.23
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.7163(18)
_cell_length_b                   15.7163(18)
_cell_length_c                   52.205(10)
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      2.332
_cell_volume                     11167(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            92993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.758
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BULK
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details          As
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+30.9202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1964
_reflns_number_total             2942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03112j2.cif
_cod_data_source_block           diwu_sq
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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        11167(4)
_cod_database_code               7702907
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13265
_shelx_fab_checksum              49728
_platon_squeeze_void_probe_radius 1.20