Blue Emitting Single Crystalline Assembly of Metal Halide Clusters.
Zhou, Chenkun; Lin, Haoran; Worku, Michael; Neu, Jennifer; Zhou, Yan; Tian, Yu; Lee, Sujin; Djurovich, Peter; Siegrist, Theo; Ma, Biwu; Journal of the American Chemical Society 140 (2018) 13181–13184; doi:10.1021/jacs.8b07731

data_4132993
_publ_section_title
;
 Blue Emitting Single Crystalline Assembly of Metal Halide Clusters.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13181
_journal_page_last               13184
_journal_paper_doi               10.1021/jacs.8b07731
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C65 H143 Cl15 N8 Pb4'
_chemical_formula_sum            'C65 H143 Cl15 N8 Pb4'
_chemical_formula_weight         2397.51
_chemical_name_systematic        PyPbCl_HCN
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2018-04-12 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                84.622(2)
_cell_angle_beta                 73.131(3)
_cell_angle_gamma                77.478(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8756(5)
_cell_length_b                   17.3356(5)
_cell_length_c                   18.8823(5)
_cell_measurement_reflns_used    18395
_cell_measurement_temperature    105
_cell_measurement_theta_max      30.131
_cell_measurement_theta_min      2.779
_cell_volume                     4546.5(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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_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  0.123
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86998
_diffrn_reflns_theta_full        25.611
_diffrn_reflns_theta_max         30.131
_diffrn_reflns_theta_min         2.779
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.864
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.158
_refine_diff_density_max         4.44
_refine_diff_density_min         -3.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         18395
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0013595
_refine_ls_shift/su_mean         0.0000251
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ +47.42P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1952
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1817
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                16985
_reflns_number_total             24473
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.19
_oxford_diffrn_Wilson_scale      1.75
_oxford_refine_ls_r_factor_ref   0.0741
_oxford_refine_ls_scale          0.8140(19)
_oxford_reflns_number_all        21058
_cod_data_source_file            ja8b07731_si_001.cif
_cod_data_source_block           PyPbCl_HCN
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4132993
_oxford_refine_reflns_threshold_expression_ref I>1.0\s(I)