Efficient and Selective Uptake of TcO4(-) by a Cationic Metal-Organic Framework Material with Open Ag(+) Sites.
Sheng, Daopeng; Zhu, Lin; Xu, Chao; Xiao, Chengliang; Wang, Yanlong; Wang, Yaxing; Chen, Lanhua; Diwu, Juan; Chen, Jing; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao; Environmental science & technology  (2017) –; doi:10.1021/acs.est.7b00339

data_1545477
_publ_section_title
;
 Efficient and Selective Uptake of TcO4(-) by a Cationic Metal-Organic
 Framework Material with Open Ag(+) Sites.
;
_journal_name_full               'Environmental science &amp; technology'
_journal_paper_doi               10.1021/acs.est.7b00339
_journal_year                    2017
_chemical_formula_moiety         'C37 H28 Ag2 N8 O8 Re2'
_chemical_formula_sum            'C37 H28 Ag2 N8 O8 Re2'
_chemical_formula_weight         1300.81
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4983(11)
_cell_length_b                   15.4983(11)
_cell_length_c                   7.6894(7)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4655
_cell_measurement_theta_min      2.627
_cell_volume                     1847.0(3)
_computing_cell_refinement       'APEX3 v2016.1-0(Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 v2016.1-0(Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 v2016.1-0(Bruker-AXS, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (She ldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios MX multilayer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            46518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.628
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    7.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       quadrangular
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   0.394
_exptl_transmission_factor_min   0.249
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4202
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            es7b00339_si_003.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1545477
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              29888
_shelx_hkl_checksum              11502