NaCu6Se4: A Layered Compound with Mixed Valency and Metallic Properties
Sturza, Mihai; Malliakas, Christos D.; Bugaris, Daniel E.; Han, Fei; Chung, Duck Young; Kanatzidis, Mercouri G.; Inorganic Chemistry  (2014) 141031160814003–; doi:10.1021/ic502137m

data_4341429
_publ_section_title
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 NaCu6Se4: A Layered Compound with Mixed Valency and Metallic Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141031160814003
_journal_paper_doi               10.1021/ic502137m
_journal_year                    2014
_chemical_formula_moiety         'Cu6 Na1 Se4'
_chemical_formula_sum            'Cu5.67 Na Se4'
_chemical_formula_weight         698.89
_chemical_melting_point          440
_chemical_name_common            sodium_copper_selenide(1_6_4)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   none
_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            3
_cell_length_a                   4.0465(3)
_cell_length_b                   4.0465(3)
_cell_length_c                   41.493(5)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      4.42
_cell_volume                     588.39(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'image plate (34 cm diameter)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            1276
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    33.605
_exptl_absorpt_correction_T_max  0.6618
_exptl_absorpt_correction_T_min  0.1717
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    5.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.0236
_exptl_crystal_size_mid          0.0158
_exptl_crystal_size_min          0.0058
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0640P)^2^+102.9242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                159
_reflns_number_total             174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502137m_si_002.cif
_cod_data_source_block           NaCu6Se4
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4341429