#------------------------------------------------------------------------------
#$Date: 2017-11-27 10:28:02 +0200 (Mon, 27 Nov 2017) $
#$Revision: 203600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548215.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_1548215
loop_
_publ_author_name
'Franz, Daniel'
'Szilvasi, Tibor'
'Irran, Elisabeth'
'Inoue, Shigeyoshi'
_publ_section_title
;
 A monotopic aluminum telluride with an Al=Te double bond stabilized by
 N-heterocyclic carbenes
;
_journal_name_full               'Nature Communications'
_journal_page_first              10037
_journal_paper_doi               10.1038/ncomms10037
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C72 H104 Al2 N10 Te2'
_chemical_formula_weight         1418.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.012(5)
_cell_angle_beta                 101.576(5)
_cell_angle_gamma                104.722(5)
_cell_formula_units_Z            1
_cell_length_a                   10.4285(6)
_cell_length_b                   12.9619(8)
_cell_length_c                   15.2266(7)
_cell_measurement_reflns_used    7953
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5920
_cell_measurement_theta_min      3.1540
_cell_volume                     1817.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11605
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.18
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.917
_exptl_absorpt_correction_T_max  0.4621
_exptl_absorpt_correction_T_min  0.2991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+7.8743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                5903
_reflns_number_total             6533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms10037-s4.cif
_cod_data_source_block           cu-1298
_cod_original_cell_volume        1817.43(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Te1 Te 0.65149(3) 0.56060(3) 0.44810(2) 0.02751(14) Uani 1 1 d . . .
Al1 Al 0.38239(15) 0.45545(13) 0.39028(10) 0.0205(3) Uani 1 1 d . . .
N1 N 0.3181(4) 0.3341(4) 0.2830(3) 0.0236(9) Uani 1 1 d . . .
N2 N 0.2341(5) 0.1266(4) 0.2337(3) 0.0237(9) Uani 1 1 d . . .
N3 N 0.2359(5) 0.1993(4) 0.1204(3) 0.0231(9) Uani 1 1 d . . .
N4 N 0.1636(5) 0.5787(4) 0.3627(3) 0.0289(10) Uani 1 1 d . . .
N5 N 0.3191(6) 0.6235(5) 0.2952(5) 0.0418(13) Uani 1 1 d . . .
C1 C 0.2702(5) 0.2338(5) 0.2226(4) 0.0211(10) Uani 1 1 d . . .
C2 C 0.1838(6) 0.0374(5) 0.1449(4) 0.0292(12) Uani 1 1 d . . .
H2A H 0.1529 -0.0418 0.1349 0.035 Uiso 1 1 calc R . .
C3 C 0.1860(6) 0.0816(5) 0.0761(4) 0.0279(12) Uani 1 1 d . . .
H3A H 0.1583 0.0397 0.0089 0.034 Uiso 1 1 calc R . .
C4 C 0.2545(6) 0.1058(5) 0.3217(4) 0.0239(11) Uani 1 1 d . . .
C5 C 0.1383(6) 0.0652(6) 0.3499(5) 0.0332(13) Uani 1 1 d . . .
C6 C 0.1592(7) 0.0323(6) 0.4291(5) 0.0430(16) Uani 1 1 d . . .
H6A H 0.0817 0.0028 0.4492 0.052 Uiso 1 1 calc R . .
C7 C 0.2899(8) 0.0414(7) 0.4796(5) 0.0446(17) Uani 1 1 d . . .
H7A H 0.3013 0.0170 0.5329 0.054 Uiso 1 1 calc R . .
C8 C 0.4041(7) 0.0860(6) 0.4525(5) 0.0357(14) Uani 1 1 d . . .
H8A H 0.4942 0.0952 0.4892 0.043 Uiso 1 1 calc R . .
C9 C 0.3891(6) 0.1177(5) 0.3718(4) 0.0251(11) Uani 1 1 d . . .
C10 C -0.0048(7) 0.0600(7) 0.2988(6) 0.0455(18) Uani 1 1 d . . .
H10A H 0.0043 0.0972 0.2503 0.055 Uiso 1 1 calc R . .
C11 C -0.0640(9) 0.1290(8) 0.3730(8) 0.068(3) Uani 1 1 d . . .
H11A H 0.0068 0.2034 0.4130 0.103 Uiso 1 1 calc R . .
H11B H -0.0898 0.0863 0.4139 0.103 Uiso 1 1 calc R . .
H11C H -0.1461 0.1406 0.3388 0.103 Uiso 1 1 calc R . .
C12 C -0.1049(8) -0.0624(8) 0.2463(8) 0.071(3) Uani 1 1 d . . .
H12A H -0.0674 -0.1047 0.1992 0.107 Uiso 1 1 calc R . .
H12B H -0.1951 -0.0612 0.2132 0.107 Uiso 1 1 calc R . .
H12C H -0.1166 -0.0999 0.2929 0.107 Uiso 1 1 calc R . .
C13 C 0.5123(6) 0.1595(5) 0.3376(4) 0.0305(12) Uani 1 1 d . . .
H13A H 0.4916 0.2129 0.3053 0.037 Uiso 1 1 calc R . .
C14 C 0.6461(7) 0.2270(6) 0.4204(5) 0.0442(16) Uani 1 1 d . . .
H14A H 0.7172 0.2663 0.3968 0.066 Uiso 1 1 calc R . .
H14B H 0.6786 0.1745 0.4467 0.066 Uiso 1 1 calc R . .
H14C H 0.6283 0.2836 0.4709 0.066 Uiso 1 1 calc R . .
C15 C 0.5303(7) 0.0617(6) 0.2631(5) 0.0413(15) Uani 1 1 d . . .
H15A H 0.4439 0.0216 0.2100 0.062 Uiso 1 1 calc R . .
H15B H 0.5531 0.0084 0.2926 0.062 Uiso 1 1 calc R . .
H15C H 0.6057 0.0920 0.2384 0.062 Uiso 1 1 calc R . .
C16 C 0.2598(6) 0.2742(5) 0.0683(4) 0.0263(11) Uani 1 1 d . . .
C17 C 0.1664(6) 0.3322(5) 0.0522(4) 0.0309(12) Uani 1 1 d . . .
C18 C 0.1844(8) 0.3926(7) -0.0092(5) 0.0513(19) Uani 1 1 d . . .
H18A H 0.1205 0.4300 -0.0245 0.062 Uiso 1 1 calc R . .
C19 C 0.2935(10) 0.3988(8) -0.0481(6) 0.065(3) Uani 1 1 d . . .
H19A H 0.3045 0.4412 -0.0891 0.078 Uiso 1 1 calc R . .
C20 C 0.3866(8) 0.3440(8) -0.0280(6) 0.057(2) Uani 1 1 d . . .
H20A H 0.4612 0.3494 -0.0553 0.068 Uiso 1 1 calc R . .
C21 C 0.3734(7) 0.2813(6) 0.0312(5) 0.0382(14) Uani 1 1 d . . .
C22 C 0.0523(6) 0.3301(5) 0.1013(4) 0.0341(13) Uani 1 1 d . . .
H22A H 0.0965 0.3464 0.1708 0.041 Uiso 1 1 calc R . .
C23 C -0.0122(9) 0.4217(7) 0.0968(5) 0.0523(19) Uani 1 1 d . . .
H23A H 0.0609 0.4967 0.1230 0.078 Uiso 1 1 calc R . .
H23B H -0.0778 0.4217 0.1348 0.078 Uiso 1 1 calc R . .
H23C H -0.0615 0.4058 0.0298 0.078 Uiso 1 1 calc R . .
C24 C -0.0624(7) 0.2140(6) 0.0619(6) 0.0514(19) Uani 1 1 d . . .
H24A H -0.1277 0.2155 0.1001 0.077 Uiso 1 1 calc R . .
H24B H -0.0215 0.1546 0.0655 0.077 Uiso 1 1 calc R . .
H24C H -0.1118 0.1972 -0.0053 0.077 Uiso 1 1 calc R . .
C25 C 0.4790(7) 0.2264(7) 0.0572(5) 0.0487(18) Uani 1 1 d . . .
H25A H 0.4316 0.1607 0.0741 0.058 Uiso 1 1 calc R . .
C26 C 0.5375(12) 0.1788(14) -0.0241(8) 0.123(6) Uani 1 1 d . . .
H26A H 0.4611 0.1241 -0.0807 0.184 Uiso 1 1 calc R . .
H26B H 0.6006 0.1402 -0.0033 0.184 Uiso 1 1 calc R . .
H26C H 0.5884 0.2418 -0.0405 0.184 Uiso 1 1 calc R . .
C27 C 0.5958(8) 0.3114(8) 0.1471(6) 0.061(2) Uani 1 1 d . . .
H27A H 0.5564 0.3383 0.1992 0.092 Uiso 1 1 calc R . .
H27B H 0.6451 0.3767 0.1328 0.092 Uiso 1 1 calc R . .
H27C H 0.6607 0.2737 0.1669 0.092 Uiso 1 1 calc R . .
C28 C 0.2812(6) 0.5605(5) 0.3480(4) 0.0248(11) Uani 1 1 d . . .
C29 C 0.1301(7) 0.6556(6) 0.3222(5) 0.0358(14) Uani 1 1 d . . .
C30 C 0.2283(7) 0.6844(6) 0.2797(6) 0.0465(17) Uani 1 1 d . . .
C31 C 0.0060(10) 0.6918(8) 0.3266(6) 0.061(2) Uani 1 1 d . . .
H31A H -0.0064 0.7341 0.2835 0.091 Uiso 1 1 calc R . .
H31B H 0.0195 0.7411 0.3926 0.091 Uiso 1 1 calc R . .
H31C H -0.0766 0.6240 0.3066 0.091 Uiso 1 1 calc R . .
C32 C 0.2408(9) 0.7605(9) 0.2230(8) 0.077(3) Uani 1 1 d . . .
H32A H 0.1506 0.7689 0.2005 0.115 Uiso 1 1 calc R . .
H32B H 0.2709 0.7270 0.1676 0.115 Uiso 1 1 calc R . .
H32C H 0.3093 0.8358 0.2636 0.115 Uiso 1 1 calc R . .
C33 C 0.0772(6) 0.5218(7) 0.4104(5) 0.0402(16) Uani 1 1 d . . .
H33A H 0.0268 0.5715 0.4390 0.048 Uiso 1 1 calc R . .
H33B H 0.1371 0.5098 0.4631 0.048 Uiso 1 1 calc R . .
C34 C -0.0248(9) 0.4095(9) 0.3422(7) 0.074(3) Uani 1 1 d . . .
H34A H -0.0793 0.3726 0.3769 0.111 Uiso 1 1 calc R . .
H34B H 0.0247 0.3604 0.3132 0.111 Uiso 1 1 calc R . .
H34C H -0.0871 0.4214 0.2915 0.111 Uiso 1 1 calc R . .
C35 C 0.4325(8) 0.6152(8) 0.2452(6) 0.056(2) Uani 1 1 d . . .
H35A H 0.4651 0.5520 0.2527 0.068 Uiso 1 1 calc R . .
H35B H 0.3929 0.5973 0.1756 0.068 Uiso 1 1 calc R . .
C36 C 0.5510(9) 0.7226(8) 0.2858(7) 0.067(2) Uani 1 1 d . . .
H36A H 0.6231 0.7134 0.2546 0.101 Uiso 1 1 calc R . .
H36B H 0.5888 0.7416 0.3551 0.101 Uiso 1 1 calc R . .
H36C H 0.5201 0.7843 0.2747 0.101 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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
Al1 Te1 Al1 80.86(5) 2_666 .
N1 Al1 C28 100.2(2) . .
N1 Al1 Te1 121.13(16) . 2_666
C28 Al1 Te1 111.20(16) . 2_666
N1 Al1 Te1 115.83(15) . .
C28 Al1 Te1 109.47(16) . .
Te1 Al1 Te1 99.14(5) 2_666 .
C1 N1 Al1 164.3(4) . .
C2 N2 C1 110.9(4) . .
C2 N2 C4 121.6(4) . .
C1 N2 C4 127.3(5) . .
C3 N3 C1 111.6(4) . .
C3 N3 C16 122.6(5) . .
C1 N3 C16 125.6(5) . .
C28 N4 C29 111.7(5) . .
C28 N4 C33 125.1(5) . .
C29 N4 C33 123.2(5) . .
C28 N5 C30 111.3(5) . .
C28 N5 C35 124.1(5) . .
C30 N5 C35 124.0(6) . .
N1 C1 N2 131.6(5) . .
N1 C1 N3 127.2(5) . .
N2 C1 N3 101.2(4) . .
C3 C2 N2 108.7(5) . .
C2 C3 N3 107.5(5) . .
C5 C4 C9 122.7(5) . .
C5 C4 N2 118.6(5) . .
C9 C4 N2 118.5(5) . .
C6 C5 C4 117.3(5) . .
C6 C5 C10 120.7(5) . .
C4 C5 C10 122.0(5) . .
C7 C6 C5 121.7(6) . .
C6 C7 C8 119.9(6) . .
C7 C8 C9 121.0(6) . .
C8 C9 C4 117.4(5) . .
C8 C9 C13 121.5(5) . .
C4 C9 C13 121.1(5) . .
C5 C10 C12 112.6(6) . .
C5 C10 C11 109.2(7) . .
C12 C10 C11 110.1(7) . .
C15 C13 C9 111.3(5) . .
C15 C13 C14 111.3(5) . .
C9 C13 C14 112.5(5) . .
C17 C16 C21 123.1(5) . .
C17 C16 N3 119.2(5) . .
C21 C16 N3 117.7(5) . .
C18 C17 C16 116.8(6) . .
C18 C17 C22 122.2(6) . .
C16 C17 C22 120.9(5) . .
C19 C18 C17 121.0(7) . .
C20 C19 C18 120.6(6) . .
C19 C20 C21 121.2(7) . .
C20 C21 C16 117.1(7) . .
C20 C21 C25 121.3(6) . .
C16 C21 C25 121.5(6) . .
C23 C22 C24 109.0(6) . .
C23 C22 C17 112.8(6) . .
C24 C22 C17 113.1(5) . .
C21 C25 C26 114.2(7) . .
C21 C25 C27 109.5(7) . .
C26 C25 C27 110.8(7) . .
N5 C28 N4 104.4(5) . .
N5 C28 Al1 125.9(4) . .
N4 C28 Al1 129.6(4) . .
C30 C29 N4 106.2(5) . .
C30 C29 C31 130.0(6) . .
N4 C29 C31 123.8(6) . .
C29 C30 N5 106.4(5) . .
C29 C30 C32 129.1(7) . .
N5 C30 C32 124.4(7) . .
N4 C33 C34 111.6(6) . .
C36 C35 N5 111.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Al1 2.6143(14) 2_666
Te1 Al1 2.6211(15) .
Al1 N1 1.765(5) .
Al1 C28 2.086(5) .
Al1 Te1 2.6143(14) 2_666
N1 C1 1.253(7) .
N2 C2 1.390(7) .
N2 C1 1.414(7) .
N2 C4 1.428(6) .
N3 C3 1.381(7) .
N3 C1 1.427(7) .
N3 C16 1.430(7) .
N4 C28 1.355(7) .
N4 C29 1.395(7) .
N4 C33 1.456(7) .
N5 C28 1.348(7) .
N5 C30 1.405(9) .
N5 C35 1.539(10) .
C2 C3 1.334(8) .
C4 C5 1.395(8) .
C4 C9 1.403(7) .
C5 C6 1.389(9) .
C5 C10 1.513(8) .
C6 C7 1.381(10) .
C7 C8 1.382(9) .
C8 C9 1.397(8) .
C9 C13 1.515(8) .
C10 C12 1.525(11) .
C10 C11 1.558(11) .
C13 C15 1.514(9) .
C13 C14 1.527(9) .
C16 C17 1.399(8) .
C16 C21 1.405(8) .
C17 C18 1.396(9) .
C17 C22 1.526(9) .
C18 C19 1.379(13) .
C19 C20 1.378(13) .
C20 C21 1.383(10) .
C21 C25 1.504(10) .
C22 C23 1.517(8) .
C22 C24 1.525(9) .
C25 C26 1.528(11) .
C25 C27 1.529(11) .
C29 C30 1.349(10) .
C29 C31 1.492(10) .
C30 C32 1.488(10) .
C33 C34 1.488(12) .
C35 C36 1.471(12) .
