#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:32:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179115 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307746
loop_
_publ_author_name
'Johannes Etzkorn'
'Martin Ade'
'Harald Hillebrecht'
_publ_contact_author_address
;
 Albert-Ludwigs-Universität Freiburg
 Institut für 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            'C3 Al Ta4'
_chemical_formula_weight         786.81
_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                   3.1123(5)
_cell_length_b                   3.1123(5)
_cell_length_c                   24.111(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     202.26(6)
_computing_data_collection       'Software Siemens'
_computing_molecular_graphics    'Diamond Crystal Impact'
_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_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega/2theta-scan
_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  0.1255
_diffrn_reflns_av_sigmaI/netI    0.0587
_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       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            1130
_diffrn_reflns_theta_full        34.88
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         7.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    107.846
_exptl_absorpt_correction_T_max  0.0357
_exptl_absorpt_correction_T_min  0.0095
_exptl_absorpt_correction_type   'empirical, psi-scans'
_exptl_crystal_colour            'metallic lustrous'
_exptl_crystal_density_diffrn    12.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.945
_refine_diff_density_min         -3.849
_refine_diff_density_rms         0.789
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0341
_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/[σ²(Fo²)+(0.0218P)²+2.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                166
_reflns_number_total             209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062231yrom20061123_104722.cif
_cod_data_source_block           ta4alc3
_cod_database_code               4307746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta2 Ta 0.3333 0.6667 0.05480(3) 0.0070(2) Uani 1 6 d S . .
Ta1 Ta 0.0000 1.0000 0.15801(3) 0.0074(2) Uani 1 6 d S . .
Al Al 0.3333 0.6667 0.2500 0.0093(17) Uani 1 12 d S . .
C1 C -0.3333 1.3333 0.1079(8) 0.007(3) Uani 1 6 d S . .
C2 C 0.0000 1.0000 0.0000 0.012(6) Uani 1 12 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ta2 C1 89.7(6) 1_655 1_545 ?
C1 Ta2 C1 89.7(6) 1_655 1_645 ?
C1 Ta2 C1 89.7(6) 1_545 1_645 ?
C1 Ta2 C2 179.1(4) 1_655 1_545 ?
C1 Ta2 C2 90.9(3) 1_545 1_545 ?
C1 Ta2 C2 90.9(3) 1_645 1_545 ?
C1 Ta2 C2 90.9(3) 1_655 . ?
C1 Ta2 C2 90.9(3) 1_545 . ?
C1 Ta2 C2 179.1(4) 1_645 . ?
C2 Ta2 C2 88.48(2) 1_545 . ?
C1 Ta2 C2 90.9(3) 1_655 1_655 ?
C1 Ta2 C2 179.1(4) 1_545 1_655 ?
C1 Ta2 C2 90.9(3) 1_645 1_655 ?
C2 Ta2 C2 88.48(2) 1_545 1_655 ?
C2 Ta2 C2 88.48(2) . 1_655 ?
C1 Ta2 Ta1 44.9(3) 1_655 1_655 ?
C1 Ta2 Ta1 90.4(4) 1_545 1_655 ?
C1 Ta2 Ta1 44.9(3) 1_645 1_655 ?
C2 Ta2 Ta1 135.735(12) 1_545 1_655 ?
C2 Ta2 Ta1 135.735(12) . 1_655 ?
C2 Ta2 Ta1 90.496(18) 1_655 1_655 ?
C1 Ta2 Ta1 44.9(3) 1_655 . ?
C1 Ta2 Ta1 44.9(3) 1_545 . ?
C1 Ta2 Ta1 90.4(4) 1_645 . ?
C2 Ta2 Ta1 135.735(12) 1_545 . ?
C2 Ta2 Ta1 90.496(18) . . ?
C2 Ta2 Ta1 135.735(12) 1_655 . ?
Ta1 Ta2 Ta1 60.93(3) 1_655 . ?
C1 Ta2 Ta1 90.4(4) 1_655 1_545 ?
C1 Ta2 Ta1 44.9(3) 1_545 1_545 ?
C1 Ta2 Ta1 44.9(3) 1_645 1_545 ?
C2 Ta2 Ta1 90.496(18) 1_545 1_545 ?
C2 Ta2 Ta1 135.735(12) . 1_545 ?
C2 Ta2 Ta1 135.735(12) 1_655 1_545 ?
Ta1 Ta2 Ta1 60.93(3) 1_655 1_545 ?
Ta1 Ta2 Ta1 60.93(3) . 1_545 ?
C1 Ta2 Ta2 45.1(3) 1_655 1_665 ?
C1 Ta2 Ta2 134.9(3) 1_545 1_665 ?
C1 Ta2 Ta2 90.0 1_645 1_665 ?
C2 Ta2 Ta2 134.242(12) 1_545 1_665 ?
C2 Ta2 Ta2 90.0 . 1_665 ?
C2 Ta2 Ta2 45.758(12) 1_655 1_665 ?
Ta1 Ta2 Ta2 59.536(13) 1_655 1_665 ?
Ta1 Ta2 Ta2 90.0 . 1_665 ?
Ta1 Ta2 Ta2 120.464(13) 1_545 1_665 ?
C1 Ta2 Ta2 134.9(3) 1_655 1_445 ?
C1 Ta2 Ta2 45.1(3) 1_545 1_445 ?
C1 Ta2 Ta2 90.0 1_645 1_445 ?
C2 Ta2 Ta2 45.758(12) 1_545 1_445 ?
C2 Ta2 Ta2 90.0 . 1_445 ?
C2 Ta2 Ta2 134.242(12) 1_655 1_445 ?
Ta1 Ta2 Ta2 120.464(13) 1_655 1_445 ?
Ta1 Ta2 Ta2 90.0 . 1_445 ?
Ta1 Ta2 Ta2 59.536(13) 1_545 1_445 ?
Ta2 Ta2 Ta2 180.0 1_665 1_445 ?
C1 Ta2 Ta2 90.0 1_655 1_655 ?
C1 Ta2 Ta2 134.9(3) 1_545 1_655 ?
C1 Ta2 Ta2 45.1(3) 1_645 1_655 ?
C2 Ta2 Ta2 90.0 1_545 1_655 ?
C2 Ta2 Ta2 134.242(12) . 1_655 ?
C2 Ta2 Ta2 45.758(12) 1_655 1_655 ?
Ta1 Ta2 Ta2 59.536(13) 1_655 1_655 ?
Ta1 Ta2 Ta2 120.464(13) . 1_655 ?
Ta1 Ta2 Ta2 90.0 1_545 1_655 ?
Ta2 Ta2 Ta2 60.0 1_665 1_655 ?
Ta2 Ta2 Ta2 120.0 1_445 1_655 ?
C1 Ta1 C1 91.9(6) 1_545 . ?
C1 Ta1 C1 91.9(6) 1_545 1_655 ?
C1 Ta1 C1 91.9(6) . 1_655 ?
C1 Ta1 Al 162.9(4) 1_545 1_565 ?
C1 Ta1 Al 99.9(3) . 1_565 ?
C1 Ta1 Al 99.9(3) 1_655 1_565 ?
C1 Ta1 Al 99.9(3) 1_545 . ?
C1 Ta1 Al 162.9(4) . . ?
C1 Ta1 Al 99.9(3) 1_655 . ?
Al Ta1 Al 66.07(2) 1_565 . ?
C1 Ta1 Al 99.9(3) 1_545 1_455 ?
C1 Ta1 Al 99.9(3) . 1_455 ?
C1 Ta1 Al 162.9(4) 1_655 1_455 ?
Al Ta1 Al 66.07(2) 1_565 1_455 ?
Al Ta1 Al 66.07(2) . 1_455 ?
C1 Ta1 Ta2 45.9(3) 1_545 1_455 ?
C1 Ta1 Ta2 45.9(3) . 1_455 ?
C1 Ta1 Ta2 91.9(4) 1_655 1_455 ?
Al Ta1 Ta2 144.508(7) 1_565 1_455 ?
Al Ta1 Ta2 144.508(7) . 1_455 ?
Al Ta1 Ta2 105.154(17) 1_455 1_455 ?
C1 Ta1 Ta2 45.9(3) 1_545 . ?
C1 Ta1 Ta2 91.9(4) . . ?
C1 Ta1 Ta2 45.9(3) 1_655 . ?
Al Ta1 Ta2 144.508(7) 1_565 . ?
Al Ta1 Ta2 105.154(17) . . ?
Al Ta1 Ta2 144.508(7) 1_455 . ?
Ta2 Ta1 Ta2 60.93(3) 1_455 . ?
C1 Ta1 Ta2 91.9(4) 1_545 1_565 ?
C1 Ta1 Ta2 45.9(3) . 1_565 ?
C1 Ta1 Ta2 45.9(3) 1_655 1_565 ?
Al Ta1 Ta2 105.154(17) 1_565 1_565 ?
Al Ta1 Ta2 144.508(7) . 1_565 ?
Al Ta1 Ta2 144.508(7) 1_455 1_565 ?
Ta2 Ta1 Ta2 60.93(3) 1_455 1_565 ?
Ta2 Ta1 Ta2 60.93(3) . 1_565 ?
C1 Ta1 Ta1 44.1(3) 1_545 1_445 ?
C1 Ta1 Ta1 90.000(1) . 1_445 ?
C1 Ta1 Ta1 135.9(3) 1_655 1_445 ?
Al Ta1 Ta1 123.035(10) 1_565 1_445 ?
Al Ta1 Ta1 90.0 . 1_445 ?
Al Ta1 Ta1 56.965(10) 1_455 1_445 ?
Ta2 Ta1 Ta1 59.536(13) 1_455 1_445 ?
Ta2 Ta1 Ta1 90.0 . 1_445 ?
Ta2 Ta1 Ta1 120.464(12) 1_565 1_445 ?
C1 Ta1 Ta1 135.9(3) 1_545 1_665 ?
C1 Ta1 Ta1 90.000(1) . 1_665 ?
C1 Ta1 Ta1 44.1(3) 1_655 1_665 ?
Al Ta1 Ta1 56.965(10) 1_565 1_665 ?
Al Ta1 Ta1 90.0 . 1_665 ?
Al Ta1 Ta1 123.035(10) 1_455 1_665 ?
Ta2 Ta1 Ta1 120.464(12) 1_455 1_665 ?
Ta2 Ta1 Ta1 90.0 . 1_665 ?
Ta2 Ta1 Ta1 59.536(13) 1_565 1_665 ?
Ta1 Ta1 Ta1 180.0 1_445 1_665 ?
C1 Ta1 Ta1 90.000(1) 1_545 1_655 ?
C1 Ta1 Ta1 135.9(3) . 1_655 ?
C1 Ta1 Ta1 44.1(3) 1_655 1_655 ?
Al Ta1 Ta1 90.0 1_565 1_655 ?
Al Ta1 Ta1 56.965(10) . 1_655 ?
Al Ta1 Ta1 123.035(10) 1_455 1_655 ?
Ta2 Ta1 Ta1 120.464(12) 1_455 1_655 ?
Ta2 Ta1 Ta1 59.536(13) . 1_655 ?
Ta2 Ta1 Ta1 90.0 1_565 1_655 ?
Ta1 Ta1 Ta1 120.0 1_445 1_655 ?
Ta1 Ta1 Ta1 60.0 1_665 1_655 ?
Ta1 Al Ta1 143.309(11) 16_656 1_545 ?
Ta1 Al Ta1 66.07(2) 16_656 16_556 ?
Ta1 Al Ta1 143.309(11) 1_545 16_556 ?
Ta1 Al Ta1 143.309(11) 16_656 . ?
Ta1 Al Ta1 66.07(2) 1_545 . ?
Ta1 Al Ta1 101.98(3) 16_556 . ?
Ta1 Al Ta1 66.07(2) 16_656 16_546 ?
Ta1 Al Ta1 101.98(3) 1_545 16_546 ?
Ta1 Al Ta1 66.07(2) 16_556 16_546 ?
Ta1 Al Ta1 143.309(11) . 16_546 ?
Ta1 Al Ta1 101.98(3) 16_656 1_655 ?
Ta1 Al Ta1 66.07(2) 1_545 1_655 ?
Ta1 Al Ta1 143.309(11) 16_556 1_655 ?
Ta1 Al Ta1 66.07(2) . 1_655 ?
Ta1 Al Ta1 143.309(11) 16_546 1_655 ?
Ta1 C1 Ta1 91.9(6) . 1_565 ?
Ta1 C1 Ta1 91.9(6) . 1_455 ?
Ta1 C1 Ta1 91.9(6) 1_565 1_455 ?
Ta1 C1 Ta2 89.19(3) . 1_455 ?
Ta1 C1 Ta2 178.5(8) 1_565 1_455 ?
Ta1 C1 Ta2 89.19(3) 1_455 1_455 ?
Ta1 C1 Ta2 89.19(3) . 1_565 ?
Ta1 C1 Ta2 89.19(3) 1_565 1_565 ?
Ta1 C1 Ta2 178.5(8) 1_455 1_565 ?
Ta2 C1 Ta2 89.7(6) 1_455 1_565 ?
Ta1 C1 Ta2 178.5(8) . 1_465 ?
Ta1 C1 Ta2 89.19(3) 1_565 1_465 ?
Ta1 C1 Ta2 89.19(3) 1_455 1_465 ?
Ta2 C1 Ta2 89.7(6) 1_455 1_465 ?
Ta2 C1 Ta2 89.7(6) 1_565 1_465 ?
Ta2 C2 Ta2 91.52(2) . 13_565 ?
Ta2 C2 Ta2 88.48(2) . 1_565 ?
Ta2 C2 Ta2 180.00(3) 13_565 1_565 ?
Ta2 C2 Ta2 180.00(3) . 13_575 ?
Ta2 C2 Ta2 88.48(2) 13_565 13_575 ?
Ta2 C2 Ta2 91.52(2) 1_565 13_575 ?
Ta2 C2 Ta2 91.52(2) . 13_675 ?
Ta2 C2 Ta2 88.48(2) 13_565 13_675 ?
Ta2 C2 Ta2 91.52(2) 1_565 13_675 ?
Ta2 C2 Ta2 88.48(2) 13_575 13_675 ?
Ta2 C2 Ta2 88.48(2) . 1_455 ?
Ta2 C2 Ta2 91.52(2) 13_565 1_455 ?
Ta2 C2 Ta2 88.48(2) 1_565 1_455 ?
Ta2 C2 Ta2 91.52(2) 13_575 1_455 ?
Ta2 C2 Ta2 180.00(3) 13_675 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta2 C1 2.206(11) 1_655 ?
Ta2 C1 2.206(11) 1_545 ?
Ta2 C1 2.206(11) 1_645 ?
Ta2 C2 2.2304(5) 1_545 ?
Ta2 C2 2.2304(5) . ?
Ta2 C2 2.2304(5) 1_655 ?
Ta2 Ta1 3.0693(11) 1_655 ?
Ta2 Ta1 3.0693(11) . ?
Ta2 Ta1 3.0693(11) 1_545 ?
Ta2 Ta2 3.1123(5) 1_665 ?
Ta2 Ta2 3.1123(5) 1_445 ?
Ta2 Ta2 3.1123(5) 1_655 ?
Ta1 C1 2.166(11) 1_545 ?
Ta1 C1 2.166(11) . ?
Ta1 C1 2.166(11) 1_655 ?
Ta1 Al 2.8545(8) 1_565 ?
Ta1 Al 2.8545(8) . ?
Ta1 Al 2.8545(8) 1_455 ?
Ta1 Ta2 3.0693(11) 1_455 ?
Ta1 Ta2 3.0693(11) 1_565 ?
Ta1 Ta1 3.1123(5) 1_445 ?
Ta1 Ta1 3.1123(5) 1_665 ?
Ta1 Ta1 3.1123(5) 1_655 ?
Al Ta1 2.8545(8) 16_656 ?
Al Ta1 2.8545(8) 1_545 ?
Al Ta1 2.8545(8) 16_556 ?
Al Ta1 2.8545(8) 16_546 ?
Al Ta1 2.8545(8) 1_655 ?
C1 Ta1 2.166(11) 1_565 ?
C1 Ta1 2.166(11) 1_455 ?
C1 Ta2 2.206(11) 1_455 ?
C1 Ta2 2.206(11) 1_565 ?
C1 Ta2 2.206(11) 1_465 ?
C2 Ta2 2.2304(5) 13_565 ?
C2 Ta2 2.2304(5) 1_565 ?
C2 Ta2 2.2304(5) 13_575 ?
C2 Ta2 2.2304(5) 13_675 ?
C2 Ta2 2.2304(5) 1_455 ?
