Single crystal studies of binary compounds Ta/Ga ‒ A system with experimental and crystallographic peculiarities
Koffi, Agbelenko; Ade, Martin; Hillebrecht, Harald; Journal of Solid State Chemistry 238 (2016) 88–102; doi:10.1016/j.jssc.2016.03.014

data_1561485
_publ_section_title
;
 Single crystal studies of binary compounds Ta/Ga -- A system with
 experimental and crystallographic peculiarities
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              88
_journal_page_last               102
_journal_paper_doi               10.1016/j.jssc.2016.03.014
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'Ga3 O1.5 Ta5'
_chemical_formula_weight         1137.91
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.7023(4)
_cell_length_b                   7.7023(4)
_cell_length_c                   5.3062(3)
_cell_measurement_reflns_used    5434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3.4
_cell_volume                     272.62(3)
_computing_cell_refinement       'Software for IPDS-II, Fa. Stoe'
_computing_data_collection       'Software for IPDS-II, Fa. Stoe'
_computing_data_reduction        'Software for IPDS-II, Fa. Stoe'
_computing_molecular_graphics    'Diamond (Crystal impact, 2005)'
_computing_publication_material  'SHELXL-97_(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
; 
0 degree < omega < 180 degree
psi = 0, 111
delta omega 2 degree
exposure time 240s 
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6223
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.964
_diffrn_reflns_theta_min         5.295
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    114.335
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-SHAPE  (Stoe & Cie, 1999)'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    13.862
_exptl_crystal_description       needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.00488(19)
_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   0.959
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0102
_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^)+(0.0080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0167
_refine_ls_wR_factor_ref         0.0172
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                145
_reflns_number_total             161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Ta5Ga3-Mn5Si3_HH.cif
_cod_data_source_block           Ta5Ga3-Mn5Si3
_cod_original_formula_sum        'Ga3 O1.50 Ta5'
_cod_database_code               1561485
_shelxl_version_number           2013-4
_shelx_res_checksum              47488
_shelx_hkl_checksum              25324