Synthesis of Lead-Free Perovskite Films by Combinatorial Evaporation: Fast Processes for Screening Different Precursor Combinations
Wong, Man Kwong; Liu, Fangzhou; Kam, Chun Sing; Leung, Tik Lun; Tam, Ho Won; Djurišić, Aleksandra B.; Popović, Jasminka; Li, Hangkong; Shih, Kaimin; Low, Kam-Hung; Chan, Wai Kin; Chen, Wei; He, Zhubing; Ng, Annie; Surya, Charles; Chemistry of Materials 29 (2017) 9946–; doi:10.1021/acs.chemmater.7b03293

data_4002875
_publ_section_title
;
 Synthesis of Lead-Free Perovskite Films by Combinatorial Evaporation:
 Fast Processes for Screening Different Precursor Combinations
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9946
_journal_paper_doi               10.1021/acs.chemmater.7b03293
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Br4 Pd, 2(C3 H10 N)'
_chemical_formula_sum            'C6 H20 Br4 N2 Pd'
_chemical_formula_weight         546.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 102.089(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7344(15)
_cell_length_b                   8.5264(11)
_cell_length_c                   7.5155(9)
_cell_measurement_reflns_used    174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.8
_cell_volume                     735.27(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.099
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.0642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1823
_reflns_number_total             2238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03293_si_001.cif
_cod_data_source_block           mo_CHEM0433
_cod_depositor_comments
'Adding full bibliography for 4002873--4002875.cif.'
_cod_database_code               4002875
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.684
_shelx_res_checksum              24852
_shelx_hkl_checksum              29618