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_4003452
_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_absolute_configuration ad
_chemical_formula_moiety         'C81 H180 Br19 N9 Pb3 Zn2'
_chemical_formula_sum            'C81 H180 Br19 N9 Pb3 Zn2'
_chemical_formula_weight         3550.91
_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_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                   14.9238(3)
_cell_length_b                   14.9238(3)
_cell_length_c                   30.6972(7)
_cell_measurement_reflns_used    39104
_cell_measurement_temperature    111
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     5920.9(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      111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_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  0.142
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            109675
_diffrn_reflns_theta_full        26.144
_diffrn_reflns_theta_max         28.730
_diffrn_reflns_theta_min         3.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.101
_exptl_absorpt_correction_T_max  0.02
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3400.000
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.357
_refine_diff_density_max         3.01
_refine_diff_density_min         -1.50
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 2642 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.524(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0847
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.0019374
_refine_ls_shift/su_mean         0.0002419
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ +98.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1701
_reflns_limit_h_max              0
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -41
_reflns_number_gt                5687
_reflns_number_total             9585
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.65
_oxford_diffrn_Wilson_scale      1.38
_oxford_refine_ls_r_factor_ref   0.0657
_oxford_refine_ls_scale          0.698(2)
_oxford_reflns_number_all        6858
_cod_data_source_file            cm9b03893_si_003.cif
_cod_data_source_block           ZnPyPbBr
_cod_original_sg_symbol_H-M      'P 63 '
_cod_database_code               4003452
_oxford_refine_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_hooft_y                  0.530(11)
_oxford_bijvoet_difference       0.524(6)
_oxford_refined_flack_x          0.52(3)