Phase Transition, Dielectric Properties, and Ionic Transport in the [(CH3)2NH2]PbI3 Organic-Inorganic Hybrid with 2H-Hexagonal Perovskite Structure.
García-Fernández, A; Bermúdez-García, J M; Castro-García, S; Llamas-Saiz, A L; Artiaga, R.; López-Beceiro, J; Hu, S.; Ren, W.; Stroppa, A.; Sánchez-Andújar, M; Señarís-Rodríguez, M A; Inorganic chemistry 56 (2017) 4918–4927; doi:10.1021/acs.inorgchem.6b03095

data_4345838
_publ_section_title
;
 Phase Transition, Dielectric Properties, and Ionic Transport in the
 [(CH3)2NH2]PbI3 Organic-Inorganic Hybrid with 2H-Hexagonal Perovskite
 Structure.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4918
_journal_page_last               4927
_journal_paper_doi               10.1021/acs.inorgchem.6b03095
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C2 H8 I3 N Pb'
_chemical_formula_sum            'C2 H8 I3 N Pb'
_chemical_formula_weight         633.98
_chemical_name_systematic        DMAPbI3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-01-28T12:55:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.994(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9303(6)
_cell_length_b                   14.6910(9)
_cell_length_c                   7.9790(5)
_cell_measurement_reflns_used    1615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      3.78
_cell_measurement_wavelength     0.71073
_cell_volume                     1041.08(12)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.032928
_diffrn_orient_matrix_UB_12      -0.000062
_diffrn_orient_matrix_UB_13      -0.116002
_diffrn_orient_matrix_UB_21      -0.107468
_diffrn_orient_matrix_UB_22      0.004156
_diffrn_orient_matrix_UB_23      -0.04915
_diffrn_orient_matrix_UB_31      0.006604
_diffrn_orient_matrix_UB_32      0.067942
_diffrn_orient_matrix_UB_33      0.002901
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            52099
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.634
_diffrn_reflns_theta_min         2.293
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.027
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.125
_refine_diff_density_min         -3.603
_refine_diff_density_rms         0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         52099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+72.2747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1901
_reflns_Friedel_coverage         0
_reflns_number_gt                40756
_reflns_number_total             52099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03095_si_003.cif
_cod_data_source_block           DMAPbI3LT
_cod_database_code               4345838
_shelx_estimated_absorpt_t_min   0.021
_shelx_estimated_absorpt_t_max   0.315
_shelx_res_checksum              6473
_shelx_hkl_checksum              20895