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_7701604
_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            'C29 H38 I7 N3 Pb2'
_chemical_formula_weight         1731.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_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                   8.7633(8)
_cell_length_b                   55.030(5)
_cell_length_c                   8.7081(7)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.95
_cell_volume                     4199.4(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.480
_exptl_absorpt_coefficient_mu    13.176
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.473
_refine_diff_density_min         -5.449
_refine_diff_density_rms         0.423
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.62(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+560.4957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2783
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03074c2.cif
_cod_data_source_block           BB_1_105
_cod_original_cell_volume        4199.5(6)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7701604
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.559
_shelx_res_checksum              95608