Influence of the organic cation disorder on photoconductivity in ethylenediammonium lead iodide, NH3CH2CH2NH3PbI4
Glushkova, Anastasiia; Arakcheeva, Alla; Pattison, Philip; Kollár, Márton; Andričević, Pavao; Náfrádi, Bálint; Forró, László; Horváth, Endre; CrystEngComm 20 (2018) 3543–; doi:10.1039/C8CE00259B

data_7230806
_publ_section_title
;
 Influence of the organic cation disorder on photoconductivity in
 ethylenediammonium lead iodide, NH3CH2CH2NH3PbI4
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3543
_journal_paper_doi               10.1039/C8CE00259B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'I4 Pb, C2 H10 N2, 0.042(O)'
_chemical_formula_sum            'C2 H10 I4 N2 O0.042 Pb'
_chemical_formula_weight         777.6
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   14.59060(10)
_cell_length_b                   14.59060(10)
_cell_length_c                   32.7775(5)
_cell_measurement_reflns_used    21957
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      0.88
_cell_volume                     6043.00(11)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)

;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
V. Dyadkin, P. Pattison, V. Dmitriev and D. Chernyshov, 
J. Synchrotron Rad , 2016, 23, 825-829.

;
_computing_molecular_graphics
;
Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.
;
_computing_structure_refinement
;
 Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352

;
_computing_structure_solution
; 
Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790

;
_diffrn_ambient_temperature      293
_diffrn_detector                 PILATUSatSNBL
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7129
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21957
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.73
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    21.677
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.8461
_exptl_crystal_description       plate
_exptl_crystal_F_000             5946.1
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       610(80)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.0470
_refine_ls_shift/su_mean         0.0068
_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          0.0364
_refine_ls_wR_factor_ref         0.0378
_reflns_number_gt                2372
_reflns_number_total             3078
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c8ce00259b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230806--7230807.cif.
;
_cod_original_cell_volume        6043.00(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C2 H10 I4 N2 O0.042 Pb1'
_cod_database_code               7230806