(2-Methylpiperidine)PbI3: an ABX3-type organic‒inorganic hybrid chain compound and its semiconducting nanowires with photoconductive properties
Wu, Zhenyue; Ji, Chengmin; Wang, Sasa; Zhang, Weichuan; Wang, Yuyin; Li, Lina; Zhao, Sangen; Sun, Zhihua; Luo, Junhua; Journal of Materials Chemistry C 5 (2017) 11466–; doi:10.1039/C7TC03844E

data_7236924
_publ_section_title
;
 (2-Methylpiperidine)PbI3: an ABX3-type organic--inorganic hybrid chain
 compound and its semiconducting nanowires with photoconductive properties
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11466
_journal_paper_doi               10.1039/C7TC03844E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C6 H14 I3 N Pb'
_chemical_formula_weight         688.07
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-17 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6826(4)
_cell_length_b                   22.5930(7)
_cell_length_c                   9.0276(3)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8270
_cell_measurement_theta_min      3.4880
_cell_volume                     2790.71(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9525
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    18.687
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                2414
_reflns_number_total             2849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc03844e2.cif
_cod_data_source_block           added_by_encifer
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7236924