The luminescent semiconductor Pb<sub>7</sub>I<sub>6</sub>(CN<sub>2</sub>)<sub>4</sub>.
Schwarz, Albert T.; Ströbele, Markus; Romao, Carl P.; Enseling, David; Jüstel, Thomas; Meyer, H-Jürgen; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6416–6422; doi:10.1039/d4dt00369a

data_7715509
_publ_section_title
;
 The luminescent semiconductor
 Pb<sub>7</sub>I<sub>6</sub>(CN<sub>2</sub>)<sub>4</sub>.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6416
_journal_page_last               6422
_journal_paper_doi               10.1039/d4dt00369a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C10 I15 N20 Pb17.5'
_chemical_formula_weight         5929.62
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-07 deposited with the CCDC.	2024-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.71440(10)
_cell_length_b                   10.71440(10)
_cell_length_c                   29.4426(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2927.13(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            130367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    58.057
_exptl_crystal_density_diffrn    6.728
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.006
_refine_diff_density_max         3.882
_refine_diff_density_min         -3.547
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0102P)^2^+68.3982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1698
_reflns_number_total             1750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00369a2.cif
_cod_data_source_block           aspbicn2
_cod_depositor_comments          'Adding full bibliography for 7715509.cif.'
_cod_original_cell_volume        2927.13(7)
_cod_original_formula_sum        'C10 I15 N20 Pb17.50'
_cod_database_code               7715509
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              21290