Peculiar Steric Hindrance Assists Monoclinic Phase Formation toward High-Quality All-Inorganic Perovskites.
Yue, Yaochang; Zhou, Jiyu; Cheng, Qian; Zhang, Xuning; Wang, Boxin; Li, Yanxun; Li, Shilin; Cao, Ruiqi; Wang, Kaiyuan; Wang, Hui; Zhou, Huiqiong; Zhang, Yuan; The journal of physical chemistry letters 12 (2021) 11228–11237; doi:10.1021/acs.jpclett.1c03021

data_8000558
_publ_section_title
;
 Peculiar Steric Hindrance Assists Monoclinic Phase Formation toward
 High-Quality All-Inorganic Perovskites.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              11228
_journal_page_last               11237
_journal_paper_doi               10.1021/acs.jpclett.1c03021
_journal_volume                  12
_journal_year                    2021
_chemical_formula_analytical     'Cs Pb I2 Br'
_chemical_formula_moiety         'Br I2 Pb, Cs'
_chemical_formula_structural     'Cs Pb I2 Br'
_chemical_formula_sum            'Br Cs I2 Pb'
_chemical_formula_weight         673.81
_chemical_name_common            'Cs Pb I2 Br'
_chemical_name_systematic        ' Cs Pb I2 Br'
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             09/11/2021
_audit_creation_method           'FullProf Suite'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.2820(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.81310(5)
_cell_length_b                   15.6887(2)
_cell_length_c                   5.28540(8)
_cell_measurement_temperature    295
_cell_volume                     481.646(10)
_diffrn_ambient_temperature      295.03
_diffrn_detector                 'LinxEye position sensitive detector'
_diffrn_detector_type            'LinxEye position sensitive detector'
_diffrn_measurement_device_type  'Rigaku D/MAX-TTRIII 3(CBO)'
_diffrn_measurement_method       X-Ray
_diffrn_radiation_monochromator  Ge[111]
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5405
_diffrn_source                   'Copper X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    117.513
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.645
_exptl_crystal_F_000             556.0
_pd_meas_2theta_range_inc        0.020006
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_min        5.12000
_pd_meas_number_of_points        3245
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.020006
_pd_proc_2theta_range_max        69.9925
_pd_proc_2theta_range_min        5.1125
_pd_proc_ls_prof_R_factor        9.9743
_pd_proc_ls_prof_wR_expected     6.3649
_pd_proc_ls_prof_wR_factor       18.2519
_pd_proc_wavelength              1.540590
_refine_ls_goodness_of_fit_all   1.2232
_refine_ls_number_parameters     3
_refine_ls_number_reflns         461
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.3375
_refine_ls_shift/su_max          0.02
_cod_data_source_file            jz1c03021_si_001.cif
_cod_data_source_block           1.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        481.646(8)
_cod_database_code               8000558
_pd_proc_ls_prof_cr_factor       10.3651
_pd_proc_ls_prof_cwr_factor      18.8401
_pd_proc_ls_prof_cwr_expected    6.5699
_pd_proc_ls_prof_chi2            8.2232
_pd_proc_ls_prof_echi2           8.8599