Shedding Light on the Stability and Structure‒Property Relationships of Two-Dimensional Hybrid Lead Bromide Perovskites
Vasileiadou, Eugenia S.; Hadar, Ido; Kepenekian, Mikaël; Even, Jacky; Tu, Qing; Malliakas, Christos D.; Friedrich, Daniel; Spanopoulos, Ioannis; Hoffman, Justin M.; Dravid, Vinayak P.; Kanatzidis, Mercouri G.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01129

data_4003962
_publ_section_title
;
 Shedding Light on the Stability and Structure--Property Relationships of
 Two-Dimensional Hybrid Lead Bromide Perovskites
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01129
_journal_year                    2021
_chemical_formula_moiety         (CH3(CH2)7NH3)2(CH3NH3)Pb2I7
_chemical_formula_sum            'C17 H46 I7 N3 Pb2'
_chemical_formula_weight         1595.3
_chemical_name_common            'Octylammonium Methylammonium Lead iodide'
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.639
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.4324(3)
_cell_length_b                   8.9720(4)
_cell_length_c                   8.8421
_cell_measurement_reflns_used    18713
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      1.64
_cell_volume                     3965.36(18)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71359
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18713
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    14.103
_exptl_crystal_density_diffrn    2.6722
_exptl_crystal_description       'red plate'
_exptl_crystal_F_000             2816
_refine_diff_density_max         2.41
_refine_diff_density_min         -3.30
_refine_ls_abs_structure_details
'  4411 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.06
_refine_ls_goodness_of_fit_ref   2.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    195
_refine_ls_number_parameters     153
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.1382
_refine_ls_shift/su_mean         0.0016
_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          0.1391
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                4739
_reflns_number_total             9754
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c01129_si_005.cif
_cod_data_source_block           I
_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/rss-feeds/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003962