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_7236561
_publ_section_title
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 The intrinsic properties of FA(1&#x2212;x)MAxPbI3 perovskite single
 crystals
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_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_sum            'C H5.85 I3 N1.15 Pb'
_chemical_formula_weight         621.91
_chemical_name_systematic        ?CH3NH3?0.85[CH(NH2)2]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                   6.3191(2)
_cell_length_b                   6.3191(2)
_cell_length_c                   6.3191(2)
_cell_measurement_reflns_used    1811
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.28972
_cell_volume                     252.328(14)
_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 0.971
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0127
_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            2576
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    25.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28972
_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    4.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.488
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                100
_reflns_number_total             100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta01441d2.cif
_cod_data_source_block           c4
_cod_original_sg_symbol_H-M      pm-3m
_cod_original_formula_sum        CN1.15H5.85PbI3
_cod_database_code               7236561