Tunable White-Light Emission in Single-Cation-Templated Three-Layered 2D Perovskites (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>4</sub>Pb<sub>3</sub>Br<sub>10-x</sub>Cl<sub>x</sub>.
Mao, Lingling; Wu, Yilei; Stoumpos, Constantinos C.; Traore, Boubacar; Katan, Claudine; Even, Jacky; Wasielewski, Michael R.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 139 (2017) 11956–11963; doi:10.1021/jacs.7b06143

data_4131513
_publ_section_title
;
 Tunable White-Light Emission in Single-Cation-Templated Three-Layered 2D
 Perovskites
 (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>4</sub>Pb<sub>3</sub>Br<sub>10-x</sub>Cl<sub>x</sub>.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11956
_journal_page_last               11963
_journal_paper_doi               10.1021/jacs.7b06143
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         4(C2H5NH3),Pb3Cl10
_chemical_formula_sum            'C8 H32 Cl10 N4 Pb3'
_chemical_formula_weight         1160.5
_chemical_name_common            'Ethylammonium Lead Chloride'
_space_group_IT_number           36
_space_group_name_Hall           'A -2a 2a'
_space_group_name_H-M_alt        'A 21 m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'A -2a 2a'
_symmetry_space_group_name_H-M   'A 21 m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.024(8)
_cell_length_b                   45.498(7)
_cell_length_c                   8.08(3)
_cell_measurement_reflns_used    629
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      3.60
_cell_volume                     2950(11)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6096
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.86
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    17.994
_exptl_absorpt_correction_T_max  0.3865
_exptl_absorpt_correction_T_min  0.0963
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.6136
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.0860
_exptl_crystal_size_mid          0.0753
_exptl_crystal_size_min          0.0337
_refine_diff_density_max         3.76
_refine_diff_density_min         -2.82
_refine_ls_abs_structure_details
'  544 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.55(9)
_refine_ls_extinction_coef       1330(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.99
_refine_ls_goodness_of_fit_ref   2.50
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    69
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.0388
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                1269
_reflns_number_total             1920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja7b06143_si_002.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2949(12)
_cod_original_sg_symbol_Hall     'A 2xa;-2y;-2za'
_cod_database_code               4131513