Uniaxial Expansion of the 2D Ruddlesden-Popper Perovskite Family for Improved Environmental Stability.
Spanopoulos, Ioannis; Hadar, Ido; Ke, Weijun; Tu, Qing; Chen, Michelle; Tsai, Hsinhan; He, Yihui; Shekhawat, Gajendra; Dravid, Vinayak P.; Wasielewski, Michael R.; Mohite, Aditya D.; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 141 (2019) 5518–5534; doi:10.1021/jacs.9b01327

data_4128386
_publ_section_title
;
 Uniaxial Expansion of the 2D Ruddlesden-Popper Perovskite Family for
 Improved Environmental Stability.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5518
_journal_page_last               5534
_journal_paper_doi               10.1021/jacs.9b01327
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         (CH3(CH2)4NH3)2(CH3NH3)4Pb5I16
_chemical_formula_sum            'C14 H52 I16 N6 Pb5'
_chemical_formula_weight         3371
_chemical_name_common            'Pentylammonium Methylammonium Lead iodide'
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.698(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   39.4540(7)
_cell_length_b                   8.9418(6)
_cell_length_c                   8.893(3)
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    293
_cell_measurement_theta_max      61.200
_cell_measurement_theta_min      6.209
_cell_volume                     3130.8(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.84
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         microsource
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23701
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         31.37
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    21.303
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale APEX3'
_exptl_crystal_density_diffrn    3.5758
_exptl_crystal_description       'black plate'
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.022
_refine_diff_density_max         8.84
_refine_diff_density_min         -3.69
_refine_ls_abs_structure_details
'  3979 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       1800(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.91
_refine_ls_goodness_of_fit_ref   2.50
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    224
_refine_ls_number_parameters     260
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.0491
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2765
_reflns_number_gt                6614
_reflns_number_total             9569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b01327_si_003.cif
_cod_data_source_block           C5N5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3130.9(10)
_cod_database_code               4128386