Tailoring Hot Exciton Dynamics in 2D Hybrid Perovskites through Cation Modification.
Straus, Daniel B.; Hurtado Parra, Sebastian; Iotov, Natasha; Zhao, Qinghua; Gau, Michael R.; Carroll, Patrick J.; Kikkawa, James M.; Kagan, Cherie R.; ACS nano  (2020) –; doi:10.1021/acsnano.0c00037

data_4517475
_publ_section_title
;
 Tailoring Hot Exciton Dynamics in 2D Hybrid Perovskites through Cation
 Modification.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.0c00037
_journal_year                    2020
_chemical_formula_moiety         'I4 Pb, 2(C8 H11 Cl N)'
_chemical_formula_sum            'C16 H22 Cl2 I4 N2 Pb'
_chemical_formula_weight         1028.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.255(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   33.2779(18)
_cell_length_b                   6.1691(3)
_cell_length_c                   6.1839(3)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.295
_cell_volume                     1269.51(11)
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9737
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.689
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+52.8356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1326
_reflns_number_total             1571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c00037_si_003.cif
_cod_data_source_block           99335
_cod_database_code               4517475
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.454