Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional <sup>19</sup>F Solid-State NMR Spectroscopy.
Ruiz-Preciado, Marco A; Kubicki, Dominik J.; Hofstetter, Albert; McGovern, Lucie; Futscher, Moritz H.; Ummadisingu, Amita; Gershoni-Poranne, Renana; Zakeeruddin, Shaik M.; Ehrler, Bruno; Emsley, Lyndon; Milić, Jovana V; Grätzel, Michael; Journal of the American Chemical Society 142 (2020) 1645–1654; doi:10.1021/jacs.9b13701

data_4134117
_publ_section_title
;
 Supramolecular Modulation of Hybrid Perovskite Solar Cells via
 Bifunctional Halogen Bonding Revealed by Two-Dimensional <sup>19</sup>F
 Solid-State NMR Spectroscopy.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1645
_journal_page_last               1654
_journal_paper_doi               10.1021/jacs.9b13701
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C4 H3 F N2 O2'
_chemical_formula_sum            'C4 H3 F N2 O2'
_chemical_formula_weight         130.08
_chemical_name_systematic
;
5-fluorouracil
;
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc8dmlv
_audit_creation_method           SHELXL-97
_audit_update_record
;
2004-09-17 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                99.119(2)
_cell_angle_beta                 100.021(3)
_cell_angle_gamma                90.017(2)
_cell_formula_units_Z            8
_cell_length_a                   8.6329(12)
_cell_length_b                   9.1560(13)
_cell_length_c                   12.5796(18)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.259
_cell_measurement_theta_min      2.578
_cell_volume                     966.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8688
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0545P)^2^+0.3071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                3470
_reflns_number_total             4489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fluorouracil.cif
_cod_data_source_block           str0253
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4134117