Structural and electrical phase transitions in the [(C2H5)4N]2ZnI3.86Cl0.14 system
Najla Mahbouli Rhouma; Ali Rayes; Francesco Mezzadri; Davide Delmonte; Riccardi Cabassi; Gianluca Calestani; Mohamed Loukil; Journal of Solid State Chemistry 256 (2017) 60–66; doi:10.1016/j.jssc.2017.08.029

data_1560261
_publ_section_title
;
 Structural and electrical phase transitions in the
 [(C2H5)4N]2ZnI3.86Cl0.14 system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              60
_journal_page_last               66
_journal_paper_doi               10.1016/j.jssc.2017.08.029
_journal_volume                  256
_journal_year                    2017
_chemical_formula_moiety         '2(C8 H20 N), Cl0.14 I3.86 Zn'
_chemical_formula_sum            'C16 H40 Cl0.14 I3.86 N2 Zn'
_chemical_formula_weight         820.44
_chemical_name_common
;
2(C8 H20 N), Cl0.14 I3.86 Zn
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.718(2)
_cell_length_b                   17.893(3)
_cell_length_c                   10.5835(15)
_cell_measurement_temperature    453(1)
_cell_volume                     2976.5(8)
_diffrn_ambient_temperature      453(1)
_diffrn_detector_type            Si(Li)
_diffrn_measurement_device_type  'Thermo Xtra'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    47.821
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             1542
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.025
_pd_meas_2theta_range_max        35.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        1201
_pd_proc_2theta_range_inc        0.025
_pd_proc_2theta_range_max        35
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0470
_pd_proc_ls_prof_wR_expected     0.4479
_pd_proc_ls_prof_wR_factor       0.0663
_refine_ls_goodness_of_fit_all   0.15
_refine_ls_number_constraints    1
_refine_ls_number_parameters     55
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1266
_refine_ls_shift/su_max          0.0459
_refine_ls_shift/su_mean         0.0080
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1569
_refine_ls_wR_factor_gt          0.1381
_cod_data_source_file            JSSC-2017-256-60-5.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 built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2976.6(7)
_cod_database_code               1560261