#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321209.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_4321209
loop_
_publ_author_name
'Chunming Cui'
'Herbert W. Roesky'
'Mathias Noltemeyer'
'Hans-Georg Schmidt'
_publ_contact_author
;
      Herbert W. Roesky
      Institut für Anorganische Chemie
      Universität Göttingen
      Tammannstr. 4
      37077 Göttingen
      Germany
;
_publ_contact_author_email       roesky@gwdg.de
_publ_contact_author_fax         '049 551 393373'
_publ_contact_author_phone       '049 551 393001'
_publ_section_title
;
 Syntheses and Structures of the Arylaluminum Chalcogenides (ArAlE)2 (Ar =
 2-(NEt2CH2)-6-MeC6H3, E = Se; Ar = 2,6-(NEt2CH2)2C6H3, E = Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3678
_journal_page_last               3681
_journal_paper_doi               10.1021/ic000255d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C16 H27 Al N2 Te'
_chemical_formula_weight         401.98
_chemical_name_systematic
; 
 compound 5 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.543(2)
_cell_length_b                   11.726(3)
_cell_length_c                   14.580(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1740.7(7)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE AED2 four circle diffractometer'
_diffrn_measurement_method       'profile fitted theta 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9371
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '90 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_type   'azimuthal scans'
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       blocks
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+0.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0768
_refine_ls_wR_factor_obs         0.0759
_reflns_number_observed          2962
_reflns_number_total             3066
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000255d_1.cif
_cod_data_source_block           roe820
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.6100P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.6100P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1740.8(7)
_cod_database_code               4321209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Te1 Te 0.836791(13) 0.531761(12) 0.045531(10) 0.02457(10) Uani 1 d . .
Al1 Al 1.07329(7) 0.45235(5) 0.10267(5) 0.0213(2) Uani 1 d . .
N1 N 1.4050(2) 0.7443(2) 0.23899(14) 0.0290(4) Uani 1 d . .
C1 C 1.4841(3) 0.8966(3) 0.3587(2) 0.0513(8) Uani 1 d . .
H1A H 1.4542(5) 0.9482(16) 0.4007(13) 0.077 Uiso 1 calc R .
H1B H 1.5251(16) 0.9401(17) 0.3175(3) 0.077 Uiso 1 calc R .
H1C H 1.5474(12) 0.8435(3) 0.3961(14) 0.077 Uiso 1 calc R .
N2 N 1.0662(2) 0.28814(15) 0.15020(13) 0.0242(4) Uani 1 d . .
C2 C 1.3689(2) 0.8316(2) 0.2993(2) 0.0348(5) Uani 1 d . .
H2A H 1.3223(2) 0.7950(2) 0.3415(2) 0.042 Uiso 1 calc R .
H2B H 1.3082(2) 0.8855(2) 0.2590(2) 0.042 Uiso 1 calc R .
C3 C 1.2945(2) 0.6669(2) 0.2028(2) 0.0322(5) Uani 1 d . .
H3A H 1.3062(2) 0.6309(2) 0.1449(2) 0.039 Uiso 1 calc R .
H3B H 1.2140(2) 0.7126(2) 0.1847(2) 0.039 Uiso 1 calc R .
C4 C 1.4447(3) 0.7995(2) 0.1601(2) 0.0377(6) Uani 1 d . .
H4A H 1.5127(3) 0.8563(2) 0.1865(2) 0.045 Uiso 1 calc R .
H4B H 1.3689(3) 0.8402(2) 0.1206(2) 0.045 Uiso 1 calc R .
C5 C 1.4965(3) 0.7191(3) 0.0979(2) 0.0523(8) Uani 1 d . .
H5A H 1.5338(22) 0.7626(3) 0.0547(12) 0.078 Uiso 1 calc R .
H5B H 1.4253(6) 0.6721(15) 0.0617(13) 0.078 Uiso 1 calc R .
H5C H 1.5637(18) 0.6708(15) 0.1372(3) 0.078 Uiso 1 calc R .
C6 C 1.1932(2) 0.2308(2) 0.1477(2) 0.0280(5) Uani 1 d . .
H6A H 1.2659(2) 0.2775(2) 0.1844(2) 0.034 Uiso 1 calc R .
H6B H 1.1993(2) 0.2304(2) 0.0817(2) 0.034 Uiso 1 calc R .
C7 C 1.2130(3) 0.1093(2) 0.1853(2) 0.0430(6) Uani 1 d . .
H7A H 1.2990(9) 0.0824(7) 0.1826(15) 0.065 Uiso 1 calc R .
H7B H 1.1458(14) 0.0604(4) 0.1466(10) 0.065 Uiso 1 calc R .
H7C H 1.2068(22) 0.1078(4) 0.2505(6) 0.065 Uiso 1 calc R .
C8 C 0.9495(2) 0.2166(2) 0.1038(2) 0.0319(5) Uani 1 d . .
H8A H 0.8695(2) 0.2600(2) 0.1024(2) 0.038 Uiso 1 calc R .
H8B H 0.9491(2) 0.1485(2) 0.1427(2) 0.038 Uiso 1 calc R .
C9 C 0.9458(3) 0.1796(2) 0.0037(2) 0.0394(6) Uani 1 d . .
H9A H 0.8631(9) 0.1416(15) -0.0243(5) 0.059 Uiso 1 calc R .
H9B H 1.0178(12) 0.1276(14) 0.0053(2) 0.059 Uiso 1 calc R .
H9C H 0.9540(20) 0.2460(3) -0.0340(4) 0.059 Uiso 1 calc R .
C11 C 1.1805(2) 0.4888(2) 0.2319(2) 0.0241(5) Uani 1 d . .
C12 C 1.1608(2) 0.4025(2) 0.2937(2) 0.0252(5) Uani 1 d . .
C13 C 1.2289(2) 0.4007(2) 0.3894(2) 0.0312(5) Uani 1 d . .
H13A H 1.2124(2) 0.3432(2) 0.4297(2) 0.037 Uiso 1 calc R .
C14 C 1.3213(3) 0.4847(2) 0.4244(2) 0.0329(6) Uani 1 d . .
H14A H 1.3677(3) 0.4845(2) 0.4889(2) 0.040 Uiso 1 calc R .
C15 C 1.3454(2) 0.5693(2) 0.3642(2) 0.0302(5) Uani 1 d . .
H15A H 1.4106(2) 0.6243(2) 0.3880(2) 0.036 Uiso 1 calc R .
C16 C 1.2745(2) 0.5738(2) 0.2694(2) 0.0247(4) Uani 1 d . .
C17 C 1.0633(2) 0.3099(2) 0.2512(2) 0.0291(5) Uani 1 d . .
H17A H 1.0856(2) 0.2397(2) 0.2884(2) 0.035 Uiso 1 calc R .
H17B H 0.9749(2) 0.3333(2) 0.2532(2) 0.035 Uiso 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 0.0033 0.0016 '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 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 '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
Al1 Te1 Al1 76.30(3) 3_765 . ?
C11 Al1 N2 86.74(9) . . ?
C11 Al1 Te1 122.62(8) . 3_765 ?
N2 Al1 Te1 113.80(6) . 3_765 ?
C11 Al1 Te1 119.59(7) . . ?
N2 Al1 Te1 109.22(6) . . ?
Te1 Al1 Te1 103.70(3) 3_765 . ?
C2 N1 C3 110.1(2) . . ?
C2 N1 C4 109.4(2) . . ?
C3 N1 C4 110.6(2) . . ?
C8 N2 C17 108.3(2) . . ?
C8 N2 C6 111.7(2) . . ?
C17 N2 C6 110.1(2) . . ?
C8 N2 Al1 118.04(14) . . ?
C17 N2 Al1 100.58(13) . . ?
C6 N2 Al1 107.41(13) . . ?
N1 C2 C1 113.8(2) . . ?
N1 C3 C16 116.5(2) . . ?
N1 C4 C5 114.6(2) . . ?
N2 C6 C7 116.6(2) . . ?
N2 C8 C9 114.1(2) . . ?
C12 C11 C16 117.8(2) . . ?
C12 C11 Al1 108.2(2) . . ?
C16 C11 Al1 133.8(2) . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 C17 121.2(2) . . ?
C11 C12 C17 116.9(2) . . ?
C14 C13 C12 119.3(2) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 121.0(2) . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 C3 122.5(2) . . ?
C11 C16 C3 117.5(2) . . ?
N2 C17 C12 109.8(2) . . ?
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
Te1 Al1 2.5817(9) 3_765 ?
Te1 Al1 2.5886(8) . ?
Al1 C11 1.976(3) . ?
Al1 N2 2.054(2) . ?
Al1 Te1 2.5817(9) 3_765 ?
N1 C2 1.463(3) . ?
N1 C3 1.463(3) . ?
N1 C4 1.472(3) . ?
C1 C2 1.503(4) . ?
N2 C8 1.497(3) . ?
N2 C17 1.503(3) . ?
N2 C6 1.507(3) . ?
C3 C16 1.512(3) . ?
C4 C5 1.506(4) . ?
C6 C7 1.521(3) . ?
C8 C9 1.513(4) . ?
C11 C12 1.406(3) . ?
C11 C16 1.412(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.512(3) . ?
C13 C14 1.386(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.392(3) . ?
