Incorporated Guanidinium Expands the CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Lattice and Enhances Photovoltaic Performance.
Gao, Lili; Li, Xiaotong; Liu, Yan; Fang, Junjie; Huang, Sheng; Spanopoulos, Ioannis; Li, Xiaolei; Wang, Yao; Chen, Lin; Yang, Guanjun; Kanatzidis, Mercouri G.; ACS applied materials & interfaces 12 (2020) 43885–43891; doi:10.1021/acsami.0c14925

data_4518043
_publ_section_title
;
 Incorporated Guanidinium Expands the
 CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Lattice and Enhances
 Photovoltaic Performance.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              43885
_journal_page_last               43891
_journal_paper_doi               10.1021/acsami.0c14925
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C H6 I3 N Pb'
_chemical_formula_weight         620
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      108
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8934(13)
_cell_length_b                   8.8934(13)
_cell_length_c                   12.671(3)
_cell_measurement_temperature    293
_cell_volume                     1002.2(3)
_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_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4801
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    25.993
_exptl_crystal_density_diffrn    4.109
_exptl_crystal_F_000             1040
_refine_diff_density_max         1.88
_refine_diff_density_min         -6.29
_refine_ls_abs_structure_details
'  545 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.38(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    7.01
_refine_ls_goodness_of_fit_ref   6.66
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    26
_refine_ls_number_parameters     19
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.0108
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1668
_reflns_number_total             1875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            am0c14925_si_003.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 

 Adding full bibliography for 4518042--4518043.cif.
;
_cod_original_sg_symbol_Hall     'I 4;-2c'
_cod_original_formula_sum        'C1 H6 I3 N1 Pb1'
_cod_database_code               4518043