Pressure-Induced Superconductivity and Flattened Se<sub>6</sub> Rings in the Wide Band Gap Semiconductor Cu<sub>2</sub>I<sub>2</sub>Se<sub>6</sub>.
Cai, Weizhao; Lin, Wenwen; Li, Long-Hua; Malliakas, Christos D.; Zhang, Rong; Groesbeck, Matthew; Bao, Jin-Ke; Zhang, Dongzhou; Sterer, Eran; Kanatzidis, Mercouri G.; Deemyad, Shanti; Journal of the American Chemical Society 141 (2019) 15174–15182; doi:10.1021/jacs.9b06794

data_4128974
_publ_section_title
;
 Pressure-Induced Superconductivity and Flattened Se<sub>6</sub> Rings in
 the Wide Band Gap Semiconductor
 Cu<sub>2</sub>I<sub>2</sub>Se<sub>6</sub>.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15174
_journal_page_last               15182
_journal_paper_doi               10.1021/jacs.9b06794
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Cu2 I2 Se6'
_chemical_formula_sum            'Cu2 I2 Se6'
_chemical_formula_weight         854.7
_chemical_name_common            'copper iodide triselenide'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   14.0310(3)
_cell_length_b                   14.0310(3)
_cell_length_c                   14.0046(9)
_cell_measurement_pressure       200000
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      1.77
_cell_volume                     2387.69(17)
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.371
_diffrn_measured_fraction_theta_max 0.371
_diffrn_measurement_device_type  'MAR165 CCD'
_diffrn_radiation_monochromator  silicon(311)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.43250
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.2320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1851
_diffrn_reflns_theta_full        20.61
_diffrn_reflns_theta_max         20.61
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'Advanced Photon Source 13-BM-C'
_exptl_absorpt_coefficient_mu    16.027
_exptl_absorpt_correction_T_max  0.7950
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Dera, P. et al. High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software. High Pressure Research 33, 466-484 (2013). 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                225
_reflns_number_total             491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b06794_si_002.cif
_cod_data_source_block           at0.2GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4128974