#------------------------------------------------------------------------------
#$Date: 2021-06-15 11:12:38 +0300 (Tue, 15 Jun 2021) $
#$Revision: 266469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/34/1563481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563481
loop_
_publ_author_name
'Souilah, M.'
'Lafond, A.'
'Guillot-Deudon, C.'
'Harel, S.'
'Evain, M.'
_publ_section_title
;
 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
;
_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 In1 Se2'
_chemical_formula_sum            'Cu In Se2'
_chemical_formula_weight         336.3
_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                   5.78361(8)
_cell_length_b                   5.78361(8)
_cell_length_c                   11.6214(3)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    293
_cell_measurement_theta_max      36.98
_cell_measurement_theta_min      7.03
_cell_volume                     388.738(13)
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8578
_diffrn_reflns_theta_full        36.98
_diffrn_reflns_theta_max         36.98
_diffrn_reflns_theta_min         7.03
_exptl_absorpt_coefficient_mu    29.914
_exptl_absorpt_correction_T_max  0.2902
_exptl_absorpt_correction_T_min  0.1614
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.7441
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       3600(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_reflns         490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                452
_reflns_number_total             490
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2010_183-2274.cif
_cod_data_source_block           (I)
_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        388.74(2)
_cod_original_formula_sum        'Cu1 In1 Se2'
_cod_database_code               1563481
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x,y+1/2,-z+1/4
6 x,-y+1/2,-z+1/4
7 -y,-x+1/2,z+1/4
8 y,x+1/2,z+1/4
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 y+1/2,-x+1/2,-z+1/2
12 -y+1/2,x+1/2,-z+1/2
13 -x+1/2,y,-z+3/4
14 x+1/2,-y,-z+3/4
15 -y+1/2,-x,z+3/4
16 y+1/2,x,z+3/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0 0 0 Uani 0.0217(2) 4 1 d . . .
In2 In 0 0 0.5 Uani 0.01339(11) 4 1 d . . .
Se3 Se 0.22738(10) 0.25 0.125 Uani 0.01267(13) 8 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
In -0.728 1.310 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.093 2.226 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se3 Cu1 Se3 . . 2_555 106.757(7) yes
Se3 Cu1 Se3 . . 3_555 110.845(12) yes
Se3 Cu1 Se3 . . 4_555 110.845(12) yes
Se3 Cu1 Se3 2_555 . 3_555 110.845(12) yes
Se3 Cu1 Se3 2_555 . 4_555 110.845(12) yes
Se3 Cu1 Se3 3_555 . 4_555 106.757(7) yes
Se3 In2 Se3 9_445 . 10_555 111.644(7) yes
Se3 In2 Se3 9_445 . 11_455 108.396(11) yes
Se3 In2 Se3 9_445 . 12_545 108.396(11) yes
Se3 In2 Se3 10_555 . 11_455 108.396(11) yes
Se3 In2 Se3 10_555 . 12_545 108.396(11) yes
Se3 In2 Se3 11_455 . 12_545 111.644(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Se3 . . 2.4352(3) yes
Cu1 Se3 . 2_555 2.4352(3) yes
Cu1 Se3 . 3_555 2.4352(3) yes
Cu1 Se3 . 4_555 2.4352(3) yes
In2 Se3 . 9_445 2.5859(3) yes
In2 Se3 . 10_555 2.5859(3) yes
In2 Se3 . 11_455 2.5859(3) yes
In2 Se3 . 12_545 2.5859(3) yes
