Structural investigation of the Cu2Se–In2Se3–Ga2Se3 phase diagram, X-ray photoemission and optical properties of the Cu1−z(In0.5Ga0.5)1+z/3Se2 compounds
Souilah, M.; Lafond, A.; Guillot-Deudon, C.; Harel, S.; Evain, M.; Journal of Solid State Chemistry 183 (2010) 2274–2280; doi:10.1016/j.jssc.2010.08.014

data_1563482
_publ_section_title
;
 Structural investigation of the Cu2Se--In2Se3--Ga2Se3 phase diagram,
 X-ray photoemission and optical properties of the
 Cu1&#x2212;z(In0.5Ga0.5)1+z/3Se2 compounds
;
_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2274
_journal_page_last               2280
_journal_paper_doi               10.1016/j.jssc.2010.08.014
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Cu1 Ga0.21 In0.79 Se2'
_chemical_formula_sum            'Cu Ga0.21 In0.79 Se2'
_chemical_formula_weight         326.8
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.74780(10)
_cell_length_b                   5.74780(10)
_cell_length_c                   11.507(2)
_cell_measurement_reflns_used    12503
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.98
_cell_measurement_theta_min      7.1
_cell_volume                     380.16(7)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  unknown
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12503
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         7.1
_exptl_absorpt_coefficient_mu    30.785
_exptl_absorpt_correction_T_max  0.4268
_exptl_absorpt_correction_T_min  0.2825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.7084
_exptl_crystal_description       block
_exptl_crystal_F_000             569
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.94
_refine_ls_extinction_coef       1400(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_number_constraints    2
_refine_ls_number_parameters     12
_refine_ls_number_reflns         423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0175
_refine_ls_shift/su_mean         0.0056
_refine_ls_structure_factor_coef Fsqr
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                291
_reflns_number_total             423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2010_183-2274.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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        380.15(7)
_cod_original_formula_sum        'Cu1 Ga0.21 In0.79 Se2'
_cod_database_code               1563482