Copper Vacancies and Heavy Holes in the Two-Dimensional Semiconductor KCu3‒xSe2
Rettie, Alexander J. E.; Sturza, Mihai; Malliakas, Christos D.; Botana, Antia S.; Chung, Duck Young; Kanatzidis, Mercouri G.; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.7b02117

data_4002828
_publ_section_title
;
 Copper Vacancies and Heavy Holes in the Two-Dimensional Semiconductor
 KCu3--xSe2
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.7b02117
_journal_year                    2017
_chemical_formula_moiety         K1Cu3Se2
_chemical_formula_sum            'Cu3 K Se2'
_chemical_formula_weight         387.64
_chemical_melting_point          755
_chemical_name_common            Potassium_Copper_Selenide
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.417(3)
_cell_length_b                   4.0742(8)
_cell_length_c                   8.3190(17)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.981
_cell_measurement_theta_min      4.613
_cell_volume                     481.2(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'image plate (34 cm diameter)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1370
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.981
_diffrn_reflns_theta_min         4.613
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    28.936
_exptl_absorpt_correction_T_max  0.4383
_exptl_absorpt_correction_T_min  0.0677
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-like morphology'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1890
_exptl_crystal_size_mid          0.1151
_exptl_crystal_size_min          0.0177
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                534
_reflns_number_total             705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b02117_si_002.cif
_cod_data_source_block           KCu3Se2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        481.19(19)
_cod_database_code               4002828
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              43973
_shelx_hkl_checksum              84001