Identifying the Recognition Site for Selective Trapping of <sup>99</sup>TcO<sub>4</sub><sup>-</sup> in a Hydrolytically Stable and Radiation Resistant Cationic Metal-Organic Framework.
Zhu, Lin; Sheng, Daopeng; Xu, Chao; Dai, Xing; Silver, Mark A.; Li, Jie; Li, Peng; Wang, Yaxing; Wang, Yanlong; Chen, Lanhua; Xiao, Chengliang; Chen, Jing; Zhou, Ruhong; Zhang, Chao; Farha, Omar K.; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao; Journal of the American Chemical Society 139 (2017) 14873–14876; doi:10.1021/jacs.7b08632

data_4131680
_publ_section_title
;
 Identifying the Recognition Site for Selective Trapping of
 <sup>99</sup>TcO<sub>4</sub><sup>-</sup> in a Hydrolytically Stable and
 Radiation Resistant Cationic Metal-Organic Framework.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14873
_journal_page_last               14876
_journal_paper_doi               10.1021/jacs.7b08632
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C38 H28 N8 Ni O2, 0.40(O4 Re)'
_chemical_formula_sum            'C38 H28 N8 Ni O3.6 Re0.4'
_chemical_formula_weight         787.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.911(6)
_cell_angle_beta                 109.936(6)
_cell_angle_gamma                109.388(6)
_cell_formula_units_Z            2
_cell_length_a                   14.689(3)
_cell_length_b                   16.134(4)
_cell_length_c                   16.338(4)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.29
_cell_volume                     3088.7(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            117016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    0.847
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         14178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1549P)^2^+2.3671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9809
_reflns_number_total             14178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08632_si_004.cif
_cod_data_source_block           SCU101-ReO4
_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/ACS/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        3088.4(12)
_cod_original_formula_sum        'C38 H28 N8 Ni O3.60 Re0.40'
_cod_database_code               4131680
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              64405
_shelx_hkl_checksum              19536
_shelx_fab_checksum              86924