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_4003959
_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)6NH3)2(CH3NH3)Pb2Br7
_chemical_formula_sum            'C15 H39 Br7 N3 Pb2'
_chemical_formula_weight         1235.2
_chemical_name_common            'Heptylammonium Methylammonium Lead Bromide'
_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                 90.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.4930(15)
_cell_length_b                   8.3269(2)
_cell_length_c                   8.3253(2)
_cell_measurement_reflns_used    4311
_cell_measurement_temperature    296.99(11)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      3.28
_cell_volume                     3431.05(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_diffrn_ambient_temperature      296.99
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.8
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12136
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         30.9
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    17.96
_exptl_absorpt_correction_T_max  0.0988
_exptl_absorpt_correction_T_min  0.0417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale APEX3'
_exptl_crystal_density_diffrn    2.3912
_exptl_crystal_description       'light yellow plate'
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.042
_refine_diff_density_max         2.15
_refine_diff_density_min         -1.16
_refine_ls_abs_structure_details
'2763 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.92
_refine_ls_goodness_of_fit_ref   2.21
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    173
_refine_ls_number_parameters     139
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.1846
_refine_ls_shift/su_mean         0.0093
_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          0.1604
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3718
_reflns_number_total             7051
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c01129_si_003.cif
_cod_data_source_block           C7BrN2
_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_original_formula_sum        'C15 H39 N3 Pb2 Br7'
_cod_database_code               4003959