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_7704331
_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 Cl O6 Pb2'
_chemical_formula_sum            'C18 H9 Cl O6 Pb2'
_chemical_formula_weight         771.08
_chemical_name_common            '[Pb4(2,6-ndc)3Cl2]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                 94.721(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0559(3)
_cell_length_b                   22.1208(11)
_cell_length_c                   12.1647(6)
_cell_measurement_reflns_used    6478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5160
_cell_measurement_theta_min      3.8290
_cell_volume                     1624.07(14)
_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 0.996
_diffrn_measured_fraction_theta_max 0.967
_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     53.00  79.00   0.50    1.49    --    5.00  45.00   0.00   52
  2  \w    -66.00 -40.00   0.50    1.49    --    5.00  45.00 150.00   52
  3  \w     34.00  60.00   0.50    1.49    --  -11.10  45.00 120.00   52
  4  \w   -100.00  78.00   0.50    1.49    --  -11.10  45.00 150.00  356
  5  \w    -24.00   1.00   0.50    1.49    --  -11.10  45.00 120.00   50
  6  \w    -82.00 -29.00   0.50    1.49    --  -11.10  45.00  60.00  106
  7  \w    -99.00 -74.00   0.50    1.49    --  -11.10  45.00 120.00   50
;
_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      0.0892292000
_diffrn_orient_matrix_UB_12      -0.0204807000
_diffrn_orient_matrix_UB_13      -0.0034895000
_diffrn_orient_matrix_UB_21      -0.0757693000
_diffrn_orient_matrix_UB_22      -0.0245127000
_diffrn_orient_matrix_UB_23      -0.0037973000
_diffrn_orient_matrix_UB_31      -0.0101503000
_diffrn_orient_matrix_UB_32      0.0028844000
_diffrn_orient_matrix_UB_33      -0.0582793000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13385
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42207
_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    3.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.333
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.00123(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.6964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3183
_reflns_number_total             3603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00974a2.cif
_cod_data_source_block           Pb-SMOF-Cl
_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               7704331
_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 99.39
_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. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C9(H9), C15(H15), C5(H5), C11(H11), C16(H16), C12(H12),
 C6(H6)
;
_shelx_res_checksum              22757
_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 2.053
_oxdiff_exptl_absorpt_empirical_full_min 0.708