Highly Efficient Broadband Yellow Phosphor Based on Zero-Dimensional Tin Mixed-Halide Perovskite.
Zhou, Chenkun; Tian, Yu; Yuan, Zhao; Lin, Haoran; Chen, Banghao; Clark, Ronald; Dilbeck, Tristan; Zhou, Yan; Hurley, Joseph; Neu, Jennifer; Besara, Tiglet; Siegrist, Theo; Djurovich, Peter; Ma, Biwu; ACS applied materials & interfaces 9 (2017) 44579–44583; doi:10.1021/acsami.7b12862

data_4514329
_publ_section_title
;
 Highly Efficient Broadband Yellow Phosphor Based on Zero-Dimensional Tin
 Mixed-Halide Perovskite.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              44579
_journal_page_last               44583
_journal_paper_doi               10.1021/acsami.7b12862
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C16 H56 Br7.06 I2.94 N8 Sn1'
_chemical_formula_sum            'C16 H56 Br7.06 I2.94 N8 Sn'
_chemical_formula_weight         1416.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                81.643(3)
_cell_angle_beta                 63.925(4)
_cell_angle_gamma                74.142(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4611(4)
_cell_length_b                   10.4724(4)
_cell_length_c                   10.7499(4)
_cell_measurement_reflns_used    6717
_cell_measurement_temperature    120
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     1017.12(8)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24953
_diffrn_reflns_theta_full        28.150
_diffrn_reflns_theta_max         32.356
_diffrn_reflns_theta_min         2.880
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.812
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             660.986
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.171
_refine_diff_density_max         4.71
_refine_diff_density_min         -2.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0002294
_refine_ls_shift/su_mean         0.0000140
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 406. 447. 151. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0529
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0529
_reflns_limit_h_max              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5675
_reflns_number_total             6717
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0560
_oxford_refine_ls_scale          2.421(12)
_oxford_reflns_number_all        6706
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            am7b12862_si_002.cif
_cod_data_source_block           DMEDASnBr7.06I2.94
_cod_original_cell_volume        1017.13(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C16 H56 Br7.06 I2.94 N8 Sn1'
_cod_database_code               4514329