Nonparallel Stacks of Donor and Acceptor Chromophores Evade Geminate Charge Recombination.
Mallia, Ajith R.; Salini, P. S.; Hariharan, Mahesh; Journal of the American Chemical Society 137 (2015) 15604–15607; doi:10.1021/jacs.5b08257

data_4129566
_publ_section_title
;
 Nonparallel Stacks of Donor and Acceptor Chromophores Evade Geminate
 Charge Recombination.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15604
_journal_page_last               15607
_journal_paper_doi               10.1021/jacs.5b08257
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C21 H17 N O3'
_chemical_formula_sum            'C21 H17 N O3'
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_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
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_exptl_crystal_description       block
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_parameters     228
_refine_ls_number_reflns         2920
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_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1154
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1430P)^2^+1.4355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                1863
_reflns_number_total             2920
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b08257_si_004.cif
_cod_data_source_block           0247_040
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3325.4
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               4129566