Exploring the Factors Affecting the Mechanical Properties of 2D Hybrid Organic-Inorganic Perovskites.
Tu, Qing; Spanopoulos, Ioannis; Vasileiadou, Eugenia Savvas; Li, Xiaotong; Kanatzidis, Mercouri G.; Shekhawat, Gajendra S.; Dravid, Vinayak P.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c02313

data_4517594
_publ_section_title
;
 Exploring the Factors Affecting the Mechanical Properties of 2D Hybrid
 Organic-Inorganic Perovskites.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c02313
_journal_year                    2020
_chemical_formula_moiety         C8H24N2PbCl4
_chemical_formula_sum            'C8 H24 Cl4 N2 Pb'
_chemical_formula_weight         497.3
_chemical_name_common            'Butylammonium Lead Chloride'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.9864(7)
_cell_length_b                   7.987(4)
_cell_length_c                   7.8338(7)
_cell_measurement_reflns_used    8326
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.60
_cell_volume                     1751.1(9)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71359
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7991
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.65
_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    10.42
_exptl_absorpt_correction_T_max  0.3044
_exptl_absorpt_correction_T_min  0.2142
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XSHAPE
_exptl_crystal_density_diffrn    1.8863
_exptl_crystal_description       'colorless plate'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.0806
_exptl_crystal_size_mid          0.0806
_exptl_crystal_size_min          0.0806
_refine_diff_density_max         1.65
_refine_diff_density_min         -0.60
_refine_ls_abs_structure_details
'  563 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.72
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    53
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0470
_refine_ls_shift/su_mean         0.0040
_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          0.0465
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                1355
_reflns_number_total             1437
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            am0c02313_si_002.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        1751.1(8)
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_original_formula_sum        'C8 H24 Cl4 N2 Pb1'
_cod_database_code               4517594