Heat-resistant Pb(ii)-based X-ray scintillating metal-organic frameworks for sensitive dosage detection via an aggregation-induced luminescent chromophore.
Lu, Jian; Wang, Shuai-Hua; Li, Yan; Wang, Wen-Fei; Sun, Cai; Li, Pei-Xin; Zheng, Fa-Kun; Guo, Guo-Cong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7309–7314; doi:10.1039/d0dt00974a

data_7704332
_publ_section_title
;
 Heat-resistant Pb(ii)-based X-ray scintillating metal-organic frameworks
 for sensitive dosage detection via an aggregation-induced luminescent
 chromophore.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7309
_journal_page_last               7314
_journal_paper_doi               10.1039/d0dt00974a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H9 Br O6 Pb2'
_chemical_formula_sum            'C18 H9 Br O6 Pb2'
_chemical_formula_weight         815.54
_chemical_name_common            '[Pb4(2,6-ndc)3Br2]n'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.064(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0493(4)
_cell_length_b                   12.1823(6)
_cell_length_c                   22.6741(14)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6610
_cell_measurement_theta_min      3.7640
_cell_volume                     1670.67(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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    -60.00 -33.00   0.50    8.00    --    5.00  45.00 150.00   54
  2  \w    -22.00  78.00   0.50    8.00    --  -11.10  45.00 150.00  200
  3  \w    -41.00  77.00   0.50    8.00    --  -11.10  45.00   0.00  236
  4  \w    -99.00  77.00   0.50    8.00    --  -11.10  45.00 120.00  352
  5  \w    -99.00 -24.00   0.50    8.00    --  -11.10  45.00 150.00  150
  6  \w    -78.00 -53.00   0.50    8.00    --  -11.10  45.00  60.00   50
  7  \w    -18.00  25.00   0.50    8.00    --  -11.10  45.00  60.00   86
  8  \w    -33.00  37.00   0.50    8.00    --  -11.10  45.00  30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0594806000
_diffrn_orient_matrix_UB_12      0.0020767000
_diffrn_orient_matrix_UB_13      0.0266272000
_diffrn_orient_matrix_UB_21      -0.1008039000
_diffrn_orient_matrix_UB_22      -0.0050560000
_diffrn_orient_matrix_UB_23      -0.0162485000
_diffrn_orient_matrix_UB_31      0.0069617000
_diffrn_orient_matrix_UB_32      -0.0579950000
_diffrn_orient_matrix_UB_33      0.0023164000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23788
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0122P)^2^+36.0417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3206
_reflns_number_total             3803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00974a2.cif
_cod_data_source_block           Pb-SMOF-Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704331--7704332.cif.
;
_cod_database_code               7704332
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C6(H6), C17(H17), C3(H3), C12(H12), C4(H4), C18(H18),
 C10(H10)
;
_shelx_res_checksum              3471
_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 5.062
_oxdiff_exptl_absorpt_empirical_full_min 0.557