#------------------------------------------------------------------------------
#$Date: 2018-01-31 02:15:45 +0200 (Wed, 31 Jan 2018) $
#$Revision: 205916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/71/4127109.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_4127109
loop_
_publ_author_name
'Lin, Wenwen'
'Stoumpos, Constantinos C.'
'Kontsevoi, Oleg Y.'
'Liu, Zhifu'
'He, Yihui'
'Das, Sanjib'
'Xu, Yadong'
'McCall, Kyle M.'
'Wessels, Bruce W.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Cu2I2Se6: A Metal-Inorganic-Framework Wide-bandgap Semiconductor for
 Photon Detection at Room Temperature.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12549
_journal_year                    2018
_chemical_formula_moiety         (CuI)2{Se6}
_chemical_formula_structural     (CuI)2{Se6}
_chemical_formula_sum            'Cu2 I2 Se6'
_chemical_formula_weight         854.7
_chemical_name_common            'Copper Iodide Selenium'
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.0392(9)
_cell_length_b                   14.0392(9)
_cell_length_c                   14.1531(10)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.90
_cell_volume                     2415.8(3)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7221
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.9
_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    29.982
_exptl_absorpt_correction_T_max  0.2859
_exptl_absorpt_correction_T_min  0.0639
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    5.2871
_exptl_crystal_description       'Monoclinic plate'
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.0786
_exptl_crystal_size_mid          0.0476
_exptl_crystal_size_min          0.0243
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.96
_refine_ls_extinction_coef       140
_refine_ls_extinction_method     'B-C mixed type (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.80
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_reflns         807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.0237
_refine_ls_shift/su_mean         0.0032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                783
_reflns_number_total             807
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja7b12549_si_001.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/ACS/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 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4127109
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-y+2/3,z+2/3
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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
I1 I 0.333333 0.01356(3) 0.166667 Uani 0.02060(14) 18 1 d
Se1 Se 0.49518(4) 0.247589(19) 0.37398(4) Uani 0.01600(17) 18 1 d
Se2 Se 0.17130(4) 0.08565(2) 0.38190(4) Uani 0.01820(18) 18 1 d
Se3 Se 0.57946(2) 0.42054(2) 0.02724(4) Uani 0.02153(19) 18 1 d
Cu1 Cu 0.32911(6) 0.16456(3) 0.27429(6) Uani 0.0269(2) 18 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 '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_3
_geom_angle
Cu1 I1 Cu1 . 18_555 70.68(3)
Se1 Se1 Se1 28_545 29_555 98.62(3)
Se1 Se1 Cu1 28_545 . 94.71(3)
Se1 Se1 Cu1 29_555 . 94.71(3)
Se3 Se2 Se3 16_445 18_555 102.20(3)
Se3 Se2 Cu1 16_445 . 93.25(3)
Se3 Se2 Cu1 18_555 . 93.25(3)
Se2 Se3 Se2 16_555 18_555 99.69(3)
I1 Cu1 I1 . 19_555 109.32(3)
I1 Cu1 Se1 . . 108.37(4)
I1 Cu1 Se2 . . 112.003(17)
I1 Cu1 Se1 19_555 . 108.370(17)
I1 Cu1 Se2 19_555 . 112.00(4)
Se1 Cu1 Se2 . . 106.61(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Cu1 . 2.6350(8)
I1 Cu1 18_555 2.6350(11)
Se1 Se1 28_545 2.3814(8)
Se1 Se1 29_555 2.3814(6)
Se1 Cu1 . 2.4632(10)
Se2 Se3 16_445 2.3599(6)
Se2 Se3 18_555 2.3599(7)
Se2 Cu1 . 2.4498(10)
