A lead-iodide based single crystal semiconductor: exploring multi-orientation photoconductive behaviour via intervening isopropyl viologen component between the inorganic [Pb2I6]2−n wires
Wang, Yifang; Zhang, Jie; Huang, Jia; Zhang, Haoyu; Fu, Zhiyong; CrystEngComm 20 (2018) 2089–; doi:10.1039/C8CE00153G

data_7230341
_publ_section_title
;
 A lead-iodide based single crystal semiconductor: exploring
 multi-orientation photoconductive behaviour via intervening isopropyl
 viologen component between the inorganic [Pb2I6]2&#x2212;n wires
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2089
_journal_paper_doi               10.1039/C8CE00153G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C16 H22 I6 N2 O0 Pb2'
_chemical_formula_weight         1418.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8674(6)
_cell_length_b                   17.7109(16)
_cell_length_c                   21.9456(18)
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.011
_cell_measurement_theta_min      3.043
_cell_volume                     3022.2(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22797
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    17.261
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3756
_reflns_number_total             5248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00153g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7230341.cif.'
_cod_database_code               7230341
_shelxl_version_number           2014-1
_shelx_res_checksum              50641