Ultra-highly selective trapping of perrhenate/pertechnetate by a flexible cationic coordination framework
Li, Cheng-Peng; Ai, Jin-Yun; Zhou, Hang; Chen, Qi; Yang, Yijie; He, Hongming; Du, Miao; Chemical Communications  (2019) –; doi:10.1039/C8CC09364D

data_7122771
_publ_section_title
;
 Ultra-highly selective trapping of perrhenate/pertechnetate by a flexible
 cationic coordination framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09364D
_journal_year                    2019
_chemical_formula_sum            'C21 H21 Ag N9 O5 Re'
_chemical_formula_weight         773.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-19 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.728(4)
_cell_angle_beta                 98.178(4)
_cell_angle_gamma                112.943(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0819(3)
_cell_length_b                   11.3685(4)
_cell_length_c                   13.9457(6)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.612
_cell_measurement_theta_min      4.451
_cell_volume                     1242.94(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.824
_diffrn_reflns_theta_min         3.381
_exptl_absorpt_coefficient_mu    16.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         2.252
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+5.5342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4393
_reflns_number_total             4857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09364d2.cif
_cod_data_source_block           216Re
_cod_original_cell_volume        1242.94(9)
_cod_database_code               7122771
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.159
_shelx_res_checksum              61876