The intrinsic properties of FA(1−x)MAxPbI3 perovskite single crystals
Huang, Yuan; Li, Liang; Liu, Zonghao; Jiao, Haoyang; He, Yuqing; Wang, Xiaoge; Zhu, Rui; Wang, Dong; Sun, Junliang; Chen, Qi; Zhou, Huanping; Journal of Materials Chemistry A 5 (2017) 8537–; doi:10.1039/C7TA01441D

data_7236563
_publ_section_title
;
 The intrinsic properties of FA(1&#x2212;x)MAxPbI3 perovskite single
 crystals
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8537
_journal_paper_doi               10.1039/C7TA01441D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         CH(NH2)2PbI3
_chemical_formula_sum            'C H5 I3 N2 Pb'
_chemical_formula_weight         632.96
_chemical_name_systematic        'Formamidinium Lead Iodide'
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.3691(2)
_cell_length_b                   6.3691(2)
_cell_length_c                   6.3691(2)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.2920
_cell_measurement_theta_min      4.5010
_cell_volume                     258.365(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2719
_diffrn_reflns_theta_full        29.52
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    25.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             266
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         165
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.525
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                165
_reflns_number_total             165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta01441d2.cif
_cod_data_source_block           45-6
_cod_original_sg_symbol_H-M      P-43m
_cod_database_code               7236563