Crystal Structure and Physical Properties of the New One-Dimensional Metal Ba2Cu7-xTe6
Bryan A. Kuropatwa; Abdeljalil Assoud; Holger Kleinke; Inorganic Chemistry 51 (2012) 5299–5304; doi:10.1021/ic300239c

data_4329112
_publ_section_title
;
 Crystal Structure and Physical Properties of the New One-Dimensional
 Metal Ba2Cu7-xTe6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5299
_journal_page_last               5304
_journal_paper_doi               10.1021/ic300239c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 Cu6.64 Te6'
_chemical_formula_weight         1462.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 110.7509(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8591(7)
_cell_length_b                   12.1439(12)
_cell_length_c                   9.0198(9)
_cell_measurement_temperature    298(2)
_cell_volume                     702.58(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2352
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    27.514
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SAINT
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.912
_exptl_crystal_description       plate
_exptl_crystal_F_000             1233
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.066
_refine_diff_density_min         -4.504
_refine_diff_density_rms         0.523
_refine_ls_extinction_coef       0.0023(3)
_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   1.571
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.571
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0500P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2127
_reflns_number_total             2352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300239c_si_002.cif
_cod_data_source_block           ba2cu7-xte6
_cod_database_code               4329112