Ta3AlC2 and Ta4AlC3- Single-Crystal Investigations of Two New Ternary Carbides of Tantalum Synthesized by the Molten Metal Technique
Johannes Etzkorn; Martin Ade; Harald Hillebrecht; Inorganic Chemistry 46 (2007) 1410–1418; doi:10.1021/ic062231y

data_4307745
_publ_contact_author_address
;
 Albert-Ludwigs-Universit\"at Freiburg
 Institut f\"ur Anorganische und Analytische Chemie
 Albertstr. 21
 D-79104 Freiburg
 Germany
;
_publ_contact_author_email       harald.hillebrecht@ac.uni-freiburg.de
_publ_contact_author_fax         +49-(0)761-203-6012
_publ_contact_author_name        'Prof. Dr. Harald Hillebrecht'
_publ_contact_author_phone       +49-(0)761-203-6131
_publ_section_title
;
Ta3AlC2 and Ta4AlC3- Single-Crystal Investigations of Two New Ternary
Carbides of Tantalum Synthesized by the Molten Metal Technique
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1410
_journal_page_last               1418
_journal_paper_doi               10.1021/ic062231y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C2 Al Ta3'
_chemical_formula_weight         593.83
_chemical_name_systematic        ?
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   3.1004(4)
_cell_length_b                   3.1004(4)
_cell_length_c                   19.200(4)
_cell_measurement_temperature    293(2)
_cell_volume                     159.83(4)
_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, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean -
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
; 
100 frames, detector distance = 40 mm
10 min/frame
Comleteness 98.8%
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0560
_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       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            1486
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         4.25
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    102.421
_exptl_absorpt_correction_T_max  0.0187
_exptl_absorpt_correction_T_min  0.0020
_exptl_absorpt_correction_type
'numerical, equivalent method (XSHAPE, Fa. Stoe)'
_exptl_absorpt_process_details   'program XSHAPE'
_exptl_crystal_colour            'metallic lustrous'
_exptl_crystal_density_diffrn    12.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.952
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.689
_refine_ls_extinction_coef       0.0008(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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                111
_reflns_number_total             146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062231yrom20061123_104704.cif
_cod_data_source_block           ta3alc2
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C2 A3 Al T' to 'C2 Al Ta3'.

 Antanas Vaitkus,
 2017-01-09
;
_cod_original_formula_sum        'C2 Al TA3'
_cod_database_code               4307745