A Highly Efficient Coordination Polymer for Selective Trapping and Sensing of Perrhenate/Pertechnetate.
Li, Cheng-Peng; Zhou, Hang; Chen, Jing; Wang, Jia-Jun; Du, Miao; Zhou, Wuzong; ACS applied materials & interfaces 12 (2020) 15246–15254; doi:10.1021/acsami.0c00775

data_4517501
_publ_section_title
;
 A Highly Efficient Coordination Polymer for Selective Trapping and
 Sensing of Perrhenate/Pertechnetate.
;
_journal_issue                   13
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              15246
_journal_page_last               15254
_journal_paper_doi               10.1021/acsami.0c00775
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'O4 Re, C26 H18 Ag N4'
_chemical_formula_sum            'C26 H18 Ag N4 O4 Re'
_chemical_formula_weight         744.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.798(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3428(3)
_cell_length_b                   8.6193(2)
_cell_length_c                   20.2530(5)
_cell_measurement_reflns_used    4639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5820
_cell_measurement_theta_min      4.1880
_cell_volume                     2450.88(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -66.00  26.00   1.00    3.87    --  -40.80  57.00 -30.00   92
  2  \w     47.00  82.00   1.00    3.87    --   40.80-125.00-180.00   35
  3  \w     31.00 134.00   1.00   15.48    --  107.14 -30.00-150.00  103
  4  \w    130.00 165.00   1.00   15.48    --  107.14 125.00   0.00   35
  5  \w     37.00 119.00   1.00   15.48    --  107.14 -30.00 120.00   82
  6  \w    107.00 133.00   1.00   15.48    --  107.14 -77.00  90.00   26
  7  \w     38.00 107.00   1.00   15.48    --  107.14-125.00 120.00   69
  8  \w     39.00 107.00   1.00   15.48    --  107.14 -95.00 150.00   68
  9  \w     38.00  68.00   1.00   15.48    --  107.14 -77.00  90.00   30
 10  \w   -109.00 -15.00   1.00    3.87    --  -40.80 -57.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0025438000
_diffrn_orient_matrix_UB_12      -0.0247001000
_diffrn_orient_matrix_UB_13      -0.0749860000
_diffrn_orient_matrix_UB_21      0.1067788000
_diffrn_orient_matrix_UB_22      -0.0397592000
_diffrn_orient_matrix_UB_23      0.0195431000
_diffrn_orient_matrix_UB_31      -0.0249637000
_diffrn_orient_matrix_UB_32      -0.1724739000
_diffrn_orient_matrix_UB_33      0.0062211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.798
_diffrn_reflns_theta_min         3.466
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.265
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0557P)^2^+4.9627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4072
_reflns_number_total             4802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c00775_si_002.cif
_cod_data_source_block           tjnu-302re
_cod_depositor_comments
'Adding full bibliography for 4517500--4517501.cif.'
_cod_database_code               4517501
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N Ag Re'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C10(H10), C4(H4), C1(H1), C18(H18), C11(H11), C5(H5),
 C14(H14), C26(H26), C20(H20), C23(H23), C15(H15), C16(H16), C12(H12), C25(H25),
  C24(H24)
;
_shelx_res_checksum              73083
_shelx_hkl_checksum              3052
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.638
_oxdiff_exptl_absorpt_empirical_full_min 0.586