Cu2I2Se6: A Metal-Inorganic-Framework Wide-bandgap Semiconductor for Photon Detection at Room Temperature.
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.; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12549

data_4127109
_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/(\s^2^(I)+0.0004I^2^)
_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>2\s(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