Structures and physical properties of new semiconducting polyselenides Ba2CudeltaAg4-deltaSe5 with unprecedented linear Se(3)4- units.
Assoud, Abdeljalil; Xu, Jianxiao; Kleinke, Holger; Inorganic chemistry 46 (2007) 9906–9911; doi:10.1021/ic701278b

data_4333445
_publ_section_title
;
 Structures and physical properties of new semiconducting polyselenides
 Ba2CudeltaAg4-deltaSe5 with unprecedented linear Se(3)4- units.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9906
_journal_page_last               9911
_journal_paper_doi               10.1021/ic701278b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ag2.22 Ba2 Cu1.77 Se5'
_chemical_formula_weight         1022.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.909(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0506(15)
_cell_length_b                   4.4308(4)
_cell_length_c                   9.1480(9)
_cell_measurement_temperature    298(2)
_cell_volume                     539.93(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2217
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    31.351
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.920
_refine_diff_density_min         -3.777
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.0083(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0313P)^2^+25.1002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                816
_reflns_number_total             873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701278bsup3.cif
_cod_data_source_block           Ba2Cu1.78Ag2.22Se5
_cod_depositor_comments          'Adding full bibliography for 4333445.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4333445