Enhanced yield-mobility products in hybrid halide Ruddlesden-Popper compounds with aromatic ammonium spacers.
Venkatesan, Naveen R.; Mahdi, Ali; Barraza, Brian; Wu, Guang; Chabinyc, Michael L.; Seshadri, Ram; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14019–14026; doi:10.1039/c9dt03074c

data_7701605
_publ_section_title
;
 Enhanced yield-mobility products in hybrid halide Ruddlesden-Popper
 compounds with aromatic ammonium spacers.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14019
_journal_page_last               14026
_journal_paper_doi               10.1039/c9dt03074c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C28 H28 I4 N2 Pb'
_chemical_formula_weight         1107.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-16 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.920(6)
_cell_length_b                   8.7431(11)
_cell_length_c                   8.6629(14)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.76
_cell_volume                     3250.8(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10433
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         1.898
_exptl_absorpt_coefficient_mu    9.007
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.612
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.315
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0533
_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^)+0.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1780
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03074c2.cif
_cod_data_source_block           check
_cod_database_code               7701605
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              30937