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_7236562
_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)2]0.85[CH3NH3]0.15PbI3'
_chemical_formula_sum            'C H5.15 I3 N1.85 Pb'
_chemical_formula_weight         631.01
_chemical_name_systematic        '[CH(NH2)2]0.85[CH3NH3]0.15PbI3'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-14 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                   6.3749(4)
_cell_length_b                   6.3749(4)
_cell_length_c                   6.3749(4)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      29.2560
_cell_measurement_theta_min      5.5640
_cell_volume                     259.07(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300.00(10)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            407
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         5.54
_exptl_absorpt_coefficient_mu    25.144
_exptl_absorpt_correction_T_max  1.923
_exptl_absorpt_correction_T_min  0.471
_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    4.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             265
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         76
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0391P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                76
_reflns_number_total             76
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta01441d2.cif
_cod_data_source_block           c4-2-final-2
_cod_original_sg_symbol_H-M      pm-3m
_cod_original_formula_sum        CN1.85H5.15PbI3
_cod_database_code               7236562