Bulk Assemblies of Lead Bromide Trimer Clusters with Geometry-Dependent Photophysical Properties
Lee, Sujin; Zhou, Chenkun; Neu, Jennifer; Beery, Drake; Arcidiacono, Ashley; Chaaban, Maya; Lin, Haoran; Gaiser, Alyssa; Chen, Banghao; Albrecht-Schmitt, Thomas E.; Siegrist, Theo; Ma, Biwu; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b03893

data_4003451
_publ_section_title
;
 Bulk Assemblies of Lead Bromide Trimer Clusters with Geometry-Dependent
 Photophysical Properties
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b03893
_journal_year                    2019
_chemical_formula_moiety         'C54 H120 Br12 N6 Pb3'
_chemical_formula_sum            'C54 H120 Br12 N6 Pb3'
_chemical_formula_weight         2434.03
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.3118(7)
_cell_length_b                   17.3118(7)
_cell_length_c                   21.7019(8)
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     5632.7(4)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_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  0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15655
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.875
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.129
_exptl_absorpt_correction_T_max  0.02
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.813
_exptl_crystal_size_mid          0.447
_exptl_crystal_size_min          0.299
_refine_diff_density_max         0.74
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.0006298
_refine_ls_shift/su_mean         0.0000359
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +60.56P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0596
_reflns_limit_h_max              10
_reflns_limit_h_min              -21
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                1661
_reflns_number_total             2739
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.86
_oxford_diffrn_Wilson_scale      1.95
_oxford_refine_ls_r_factor_ref   0.0230
_oxford_refine_ls_scale          0.6906(17)
_oxford_reflns_number_all        1715
_cod_data_source_file            cm9b03893_si_002.cif
_cod_data_source_block           PyPbBr_100K
_cod_original_cell_volume        5632.7(5)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_database_code               4003451
_oxford_refine_reflns_threshold_expression_ref I>0.5\s(I)