Two novel emissive Pb(ii) coordination polymers: syntheses, structures, properties and WLED application
Li, Shu-Xian; Bi, Chong-Yuan; Wang, Yu-Chen; Yang, Hong-Kun; Yu, Yang; Jing, Zhihong; He, Yuan-Chun; CrystEngComm 26 (2024) 4848–4854; doi:10.1039/D4CE00607K

data_7249234
_publ_section_title
;
 Two novel emissive Pb(ii) coordination polymers: syntheses, structures,
 properties and WLED application
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4848
_journal_page_last               4854
_journal_paper_doi               10.1039/D4CE00607K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C8 H4 N22 O2 Pb3'
_chemical_formula_sum            'C8 H4 N22 O2 Pb3'
_chemical_formula_weight         1061.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3616(4)
_cell_length_b                   14.2632(6)
_cell_length_c                   19.3471(8)
_cell_measurement_reflns_used    5418
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      2.86
_cell_volume                     2031.44(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0556
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20783
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.105
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.867
_exptl_absorpt_correction_T_max  0.0725
_exptl_absorpt_correction_T_min  0.0228
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1482 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.3145.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.472
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.104
_refine_diff_density_max         3.452
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0702P)^2^+119.9979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1315
_reflns_number_total             1785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00607k2.cif
_cod_data_source_block           Pb1
_cod_depositor_comments
'Adding full bibliography for 7249234--7249235.cif.'
_cod_database_code               7249234
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.182
_shelx_estimated_absorpt_t_min   0.118
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Pb2-N9 \\sim Pb3-N9
 with sigma of 0.02
 Pb2-N8 \\sim Pb3-N8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Pb3) = Uanis(Pb2)
4. Others
 Sof(Pb3)=0.5*(1-FVAR(2))
 Sof(Pb2)=0.5*FVAR(2)
5.a Free rotating group:
 O1W(H1WA,H1WB)
;
_shelx_res_checksum              59541
_shelx_hkl_checksum              18125
_olex2_submission_special_instructions 'No special instructions were received'