Syntheses, optical properties and electronic structures of copper(I) tantalates: Cu5Ta11O30 and Cu3Ta7O19
Palasyuk, Olena; Palasyuk, Andriy; Maggard, Paul A.; Journal of Solid State Chemistry 183 (2010) 814–822; doi:10.1016/j.jssc.2010.01.030

data_1563653
_publ_section_title
;
 Syntheses, optical properties and electronic structures of copper(I)
 tantalates: Cu5Ta11O30 and Cu3Ta7O19
;
_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              814
_journal_page_last               822
_journal_paper_doi               10.1016/j.jssc.2010.01.030
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Cu5 O30 Ta11'
_chemical_formula_weight         2788.15
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.22520(10)
_cell_length_b                   6.22520(10)
_cell_length_c                   32.5155(10)
_cell_measurement_reflns_used    33070
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      38.51
_cell_measurement_theta_min      2.51
_cell_volume                     1091.26(4)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            33070
_diffrn_reflns_theta_full        38.51
_diffrn_reflns_theta_max         38.51
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    59.761
_exptl_absorpt_correction_T_max  0.4143
_exptl_absorpt_correction_T_min  0.1526
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    8.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.380
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.470
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.00143(4)
_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   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+6.9114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                1618
_reflns_number_total             2015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-814.cif
_cod_data_source_block           Cu5Ta11O30
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               1563653