Hybrid iodoplumbates with metal complexes: syntheses, crystal structures, band gaps and photoelectric properties.
Zhang, Bo; Sun, Hai-Yan; Li, Jun; Xu, Ya-Ru; Xu, Yu-Ping; Yang, Xue; Zou, Guo-Dong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1803–1810; doi:10.1039/c9dt04756e

data_7703301
_publ_section_title
;
 Hybrid iodoplumbates with metal complexes: syntheses, crystal structures,
 band gaps and photoelectric properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1803
_journal_page_last               1810
_journal_paper_doi               10.1039/c9dt04756e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H28 I10 K2 N4 O8 Pb4'
_chemical_formula_weight         2724.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-13 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   29.4172(11)
_cell_length_c                   9.7806(3)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.44
_cell_volume                     5527.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            59832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.120
_exptl_absorpt_coefficient_mu    17.922
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.274
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             4736
_refine_diff_density_max         1.560
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.00053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0820P)^2^+3.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5316
_reflns_number_total             5647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04756e2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7703301--7703304.cif.'
_cod_database_code               7703301
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12843