Organic Cation Alloying on Intralayer A and Interlayer A' sites in 2D Hybrid Dion-Jacobson Lead Bromide Perovskites (A')(A)Pb<sub>2</sub>Br<sub>7</sub>.
Mao, Lingling; Guo, Peijun; Kepenekian, Mikaël; Spanopoulos, Ioannis; He, Yihui; Katan, Claudine; Even, Jacky; Schaller, Richard D.; Seshadri, Ram; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01625

data_4134815
_publ_section_title
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 Organic Cation Alloying on Intralayer A and Interlayer A' sites in 2D
 Hybrid Dion-Jacobson Lead Bromide Perovskites
 (A')(A)Pb<sub>2</sub>Br<sub>7</sub>.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01625
_journal_year                    2020
_chemical_formula_moiety         '0.5(Br14 Pb4), C N, C12'
_chemical_formula_sum            'C7 H22 Br7 N4 Pb2'
_chemical_formula_weight         1136.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 89.983(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4121(8)
_cell_length_b                   8.4176(9)
_cell_length_c                   15.9228(19)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.56
_cell_volume                     1127.5(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4756
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.279
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.312
_exptl_absorpt_correction_T_max  0.5598
_exptl_absorpt_correction_T_min  0.2639
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.4714.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.317
_refine_ls_abs_structure_details
;
 Flack x determined using 1097 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_coef       0.0009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0950P)^2^+1.6060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                2491
_reflns_number_total             2707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01625_si_008.cif
_cod_data_source_block           c2
_cod_database_code               4134815
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.440
_shelx_estimated_absorpt_t_min   0.141
_olex2_refinement_description
;
1. Restrained distances
 N1-C1
 1.5 with sigma of 0.02
 C2-C3 = C3-C4
 1.5 with sigma of 0.02
 C3-C4 = C4-C5
 1.5 with sigma of 0.02
 C4-C5 = C5-C6
 1.5 with sigma of 0.02
 C5-C6 = C6-C7
 1.5 with sigma of 0.02
 C6-C7 = C7-C2
 1.5 with sigma of 0.02
 C7-C2 = C2-C3
 1.5 with sigma of 0.02
 C2-C4
 2.53 with sigma of 0.04
 C3-C5
 2.516 with sigma of 0.04
 C4-C6
 2.558 with sigma of 0.04
 C5-C7
 2.544 with sigma of 0.04
 C6-C2
 2.516 with sigma of 0.04
 C7-C3
 2.544 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uiso(N1) = Uiso(C1)
Uiso(C2) = Uiso(C3) = Uiso(C4) = Uiso(C5) = Uiso(C6) = Uiso(C7)
;
_olex2_submission_special_instructions 'No special instructions were received'