Red room temperature phosphorescence of lead halide based coordination polymer showing efficient angle-dependent polarized emission and photoelectric performance
Tian, Xu-Ke; Zhang, Ji-Rui; Wen, Meng-Yao; Liu, Zi-Han; Guo, Jia-hui; Ma, Cheng-Yu; Zhang, Hao-Yi; Yang, Xiao-Gang; Ma, Lufang; Dalton Transactions  (2022) –; doi:10.1039/D2DT01196D

data_7710434
_publ_section_title
;
 Red room temperature phosphorescence of lead halide based coordination
 polymer showing efficient angle-dependent polarized emission and
 photoelectric performance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01196D
_journal_year                    2022
_chemical_formula_moiety         '0.5(C24 H16 Cl4 N4 Pb2)'
_chemical_formula_sum            'C12 H8 Cl2 N2 Pb'
_chemical_formula_weight         458.33
_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'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-26 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.390(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9914(8)
_cell_length_b                   10.2501(4)
_cell_length_c                   8.2441(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1296.41(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2738
_diffrn_reflns_theta_full        25.4965
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    13.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.3481
_exptl_crystal_description       block
_exptl_crystal_F_000             829.3546
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.9647
_refine_diff_density_min         -2.0577
_refine_diff_density_rms         0.3352
_refine_ls_d_res_high            0.8256
_refine_ls_d_res_low             5.3913
_refine_ls_goodness_of_fit_ref   0.8932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8932
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1138
_reflns_number_total             1203
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt01196d2.cif
_cod_data_source_block           1
_cod_database_code               7710434
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'