Self-assembly of broadband white-light emitters.
Dohner, Emma R.; Hoke, Eric T.; Karunadasa, Hemamala I.; Journal of the American Chemical Society 136 (2014) 1718–1721; doi:10.1021/ja411045r

data_4120555
_publ_section_title
;
 Self-assembly of broadband white-light emitters.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1718
_journal_page_last               1721
_journal_paper_doi               10.1021/ja411045r
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Br4 Pb, C3 H12 N2'
_chemical_formula_sum            'C3 H12 Br4 N2 Pb'
_chemical_formula_weight         602.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2013-09-16
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_measurement_reflns_used    8524
_cell_measurement_temperature    100(2)
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_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_diffrn_ambient_temperature      100(2)
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_exptl_absorpt_correction_T_max  0.7734
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
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_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.54(2)
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_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0360
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+3.8664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              -9
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_reflns_limit_l_min              -27
_reflns_number_gt                1789
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja411045r_si_002.cif
_cod_data_source_block           ds1
_cod_database_code               4120555