Extra thermo- and water-stable one-dimensional organic-inorganic hybrid perovskite [N-methyldabconium]PbI<sub>3</sub> showing switchable dielectric behaviour, conductivity and bright yellow-green emission.
Xue, Chen; Yao, Zhi-Yuan; Zhang, Jin; Liu, Wen-Long; Liu, Jian-Lan; Ren, Xiao-Ming; Chemical communications (Cambridge, England) 54 (2018) 4321–4324; doi:10.1039/c8cc00786a

data_1549184
_publ_section_title
;
 Extra thermo- and water-stable one-dimensional organic-inorganic hybrid
 perovskite [N-methyldabconium]PbI<sub>3</sub> showing switchable
 dielectric behaviour, conductivity and bright yellow-green emission.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4321
_journal_page_last               4324
_journal_paper_doi               10.1039/c8cc00786a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C7 H15 I3 N2 Pb'
_chemical_formula_weight         715.10
_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'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-28 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.4821(3)
_cell_length_b                   10.4821(3)
_cell_length_c                   8.1053(5)
_cell_measurement_reflns_used    371
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.443
_cell_measurement_theta_min      3.370
_cell_volume                     771.25(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         3.370
_exptl_absorpt_coefficient_mu    16.913
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.079
_exptl_crystal_description       rod
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         371
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+2.3685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                291
_reflns_number_total             371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00786a2.cif
_cod_data_source_block           2-auto
_cod_depositor_comments
'Adding full bibliography for 1549184--1549185.cif.'
_cod_original_cell_volume        771.25(7)
_cod_database_code               1549184
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96873