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_7249235
_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 Pb, 3(H2 O)'
_chemical_formula_sum            'C8 H10 N22 O3 Pb'
_chemical_formula_weight         669.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-23
_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                 90.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0514(6)
_cell_length_b                   8.2260(6)
_cell_length_c                   19.8646(12)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      3.09
_cell_volume                     1805.9(2)
_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      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         3.087
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.420
_exptl_absorpt_correction_T_max  0.4334
_exptl_absorpt_correction_T_min  0.2769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.6389.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.042
_refine_diff_density_min         -2.041
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.00064(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0364P)^2^+58.2765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1559
_reflns_number_total             1591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00607k2.cif
_cod_data_source_block           Pb2
_cod_depositor_comments
'Adding full bibliography for 7249234--7249235.cif.'
_cod_database_code               7249235
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.602
_shelx_estimated_absorpt_t_min   0.332
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N5) = Uanis(C2)
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
4.a Free rotating group:
 O1(H1A,H1B,O2,H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N11(H11)
;
_shelx_res_checksum              73651
_shelx_hkl_checksum              45142
_olex2_submission_special_instructions 'No special instructions were received'