Three-dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse.
Li, Xiaotong; He, Yihui; Kepenekian, Mikaël; Guo, Peijun; Ke, Weijun; Even, Jacky; Katan, Claudine; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00101

data_4134561
_publ_section_title
;
 Three-dimensional Lead Iodide Perovskitoid Hybrids with High X-ray
 Photoresponse.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00101
_journal_year                    2020
_chemical_formula_sum            'C6 H10 I6 N2 Pb2'
_chemical_formula_weight         1286
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.036
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.696(5)
_cell_length_b                   10.153(2)
_cell_length_c                   16.283(3)
_cell_measurement_reflns_used    11847
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.99
_cell_volume                     4248.1(14)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  JANA2006
_computing_structure_solution    JANA2006
_diffrn_ambient_temperature      298
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_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       'rotation 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  0.0481
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19642
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.58
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    24.537
_exptl_absorpt_correction_T_max  0.6065
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.0215
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.2352
_exptl_crystal_size_mid          0.1404
_exptl_crystal_size_min          0.0104
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.07
_refine_ls_abs_structure_details
'  3470 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.502(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.25
_refine_ls_goodness_of_fit_ref   2.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    96
_refine_ls_number_parameters     196
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0499
_refine_ls_shift/su_mean         0.0043
_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          0.0401
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                6183
_reflns_number_total             7292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0c00101_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_original_cell_volume        4248.0(14)
_cod_original_sg_symbol_Hall     Ia
_cod_original_sg_symbol_H-M      Ia
_cod_database_code               4134561