Green Emitting Single-Crystalline Bulk Assembly of Metal Halide Clusters with Near-Unity Photoluminescence Quantum Efficiency
Zhou, Chenkun; Lin, Haoran; Neu, Jennifer; Zhou, Yan; Chaaban, Maya; Lee, Sujin; Worku, Michael; Chen, Banghao; Clark, Ronald; Cheng, Wenhao; Guan, Jingjiao; Djurovich, Peter; Zhang, Dongzhou; Lü, Xujie; Bullock, James; Pak, Chongin; Shatruk, Michael; Du, Mao-Hua; Siegrist, Theo; Ma, Biwu; ACS Energy Letters 4 (2019) 1579–; doi:10.1021/acsenergylett.9b00991

data_4515173
_publ_section_title
;
 Green Emitting Single-Crystalline Bulk Assembly of Metal Halide Clusters
 with Near-Unity Photoluminescence Quantum Efficiency
;
_journal_issue                   7
_journal_name_full               'ACS Energy Letters'
_journal_page_first              1579
_journal_paper_doi               10.1021/acsenergylett.9b00991
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C81 H180 Cl19 N9 Pb3 Zn2'
_chemical_formula_sum            'C81 H180 Cl19 N9 Pb3 Zn2'
_chemical_formula_weight         2706.34
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.6247(3)
_cell_length_b                   14.6247(3)
_cell_length_c                   30.1473(6)
_cell_measurement_reflns_used    25782
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.4919
_cell_measurement_theta_min      2.8644
_cell_volume                     5584.1(2)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_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  0.066
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            86593
_diffrn_reflns_theta_full        30.535
_diffrn_reflns_theta_max         31.479
_diffrn_reflns_theta_min         2.866
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.338
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 2018 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.492(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.0007583
_refine_ls_shift/su_mean         0.0000236
_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: 
 0.137E+04 0.147E+04 0.109E+04 202. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0963
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0921
_reflns_limit_h_max              0
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              -44
_reflns_number_gt                4878
_reflns_number_total             11591
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.73
_oxford_diffrn_Wilson_scale      1.01
_oxford_refine_ls_r_factor_ref   0.0561
_oxford_refine_ls_scale          1.514(6)
_oxford_reflns_number_all        5548
_cod_data_source_file            nz9b00991_si_002.cif
_cod_data_source_block           ZnPyPbCl_07032018
_cod_original_sg_symbol_H-M      'P 63 '
_cod_database_code               4515173
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_hooft_y                  0.487(8)
_oxford_bijvoet_difference       0.492(4)
_oxford_refined_flack_x          0.49(2)