#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/68/4076832.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_4076832
loop_
_publ_author_name
'Schmidt, Joseph A. R.'
'Arnold, John'
_publ_section_title
;
 Neutral and Cationic Aluminum Complexes Supported by Sterically Bulky
 Amidinate Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2306
_journal_paper_doi               10.1021/om0201011
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C33 H45 Al N2 '
_chemical_formula_sum            'C33 H45 Al N2'
_chemical_formula_weight         496.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Oct  9 11:12:07 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                87.263(2)
_cell_angle_beta                 80.941(1)
_cell_angle_gamma                67.894(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0521(8)
_cell_length_b                   11.7282(8)
_cell_length_c                   12.5994(9)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    112.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     1494.10(18)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      112.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7230
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             540.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                2275
_reflns_number_total             4197
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            om0201011.cif
_cod_data_source_block           LMeAlMe2_1
_cod_original_cell_volume        1494.1(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C33 H45 Al N2 '
_cod_database_code               4076832
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Al(1) 0.9504(1) -0.3963(1) 0.18817(9) 0.0261(4) Uij
N(1) 0.9004(3) -0.2636(3) 0.2901(2) 0.0222(9) Uij
N(2) 1.0653(3) -0.3059(3) 0.1592(2) 0.0229(9) Uij
C(1) 0.9968(3) -0.2272(3) 0.2408(3) 0.021(1) Uij
C(2) 0.8002(3) -0.2097(3) 0.3838(3) 0.025(1) Uij
C(3) 0.8150(4) -0.3014(4) 0.4756(3) 0.037(1) Uij
C(4) 0.6636(4) -0.1778(4) 0.3530(3) 0.033(1) Uij
C(5) 1.1805(3) -0.3060(3) 0.0833(3) 0.027(1) Uij
C(6) 1.1513(4) -0.2885(4) -0.0320(3) 0.033(1) Uij
C(7) 1.2941(4) -0.4301(4) 0.0906(3) 0.036(1) Uij
C(8) 1.0224(3) -0.1163(3) 0.2692(3) 0.018(1) Uij
C(9) 1.1471(3) -0.1268(3) 0.2950(3) 0.021(1) Uij
C(10) 1.1670(3) -0.0207(4) 0.3167(3) 0.027(1) Uij
C(11) 1.0714(4) 0.0955(3) 0.3106(3) 0.027(1) Uij
C(12) 0.9512(4) 0.1059(3) 0.2855(3) 0.031(1) Uij
C(13) 0.9228(3) 0.0029(3) 0.2669(3) 0.022(1) Uij
C(14) 1.2648(3) -0.2451(3) 0.3003(3) 0.021(1) Uij
C(15) 1.2618(3) -0.3368(3) 0.3754(3) 0.023(1) Uij
C(16) 1.3769(4) -0.4410(3) 0.3800(3) 0.023(1) Uij
C(17) 1.4947(4) -0.4569(3) 0.3147(3) 0.031(1) Uij
C(18) 1.4965(4) -0.3645(4) 0.2426(3) 0.031(1) Uij
C(19) 1.3851(4) -0.2585(3) 0.2339(3) 0.027(1) Uij
C(20) 1.1394(4) -0.3266(4) 0.4516(3) 0.035(1) Uij
C(21) 1.6169(4) -0.5697(4) 0.3196(3) 0.041(1) Uij
C(22) 1.4019(4) -0.1671(4) 0.1505(3) 0.035(1) Uij
C(23) 0.7826(3) 0.0343(3) 0.2471(3) 0.024(1) Uij
C(24) 0.6781(4) 0.0962(3) 0.3294(3) 0.030(1) Uij
C(25) 0.5488(4) 0.1409(4) 0.3073(3) 0.035(1) Uij
C(26) 0.5180(4) 0.1257(4) 0.2078(3) 0.030(1) Uij
C(27) 0.6198(4) 0.0629(3) 0.1290(3) 0.028(1) Uij
C(28) 0.7529(4) 0.0179(3) 0.1461(3) 0.024(1) Uij
C(29) 0.6990(4) 0.1141(4) 0.4416(3) 0.039(1) Uij
C(30) 0.3763(4) 0.1806(4) 0.1854(4) 0.046(2) Uij
C(31) 0.8570(4) -0.0444(4) 0.0539(3) 0.035(1) Uij
C(32) 0.8328(4) -0.3685(4) 0.0809(3) 0.035(1) Uij
C(33) 1.0220(4) -0.5596(4) 0.2495(3) 0.035(1) Uij
H(1) 0.809 -0.136 0.406 0.030 Uij
H(2) 0.742 -0.271 0.532 0.044 Uij
H(3) 0.818 -0.378 0.450 0.044 Uij
H(4) 0.894 -0.316 0.504 0.044 Uij
H(5) 0.652 -0.126 0.290 0.039 Uij
H(6) 0.595 -0.137 0.409 0.039 Uij
H(7) 0.652 -0.252 0.334 0.039 Uij
H(8) 1.206 -0.239 0.102 0.032 Uij
H(9) 1.081 -0.212 -0.041 0.040 Uij
H(10) 1.122 -0.353 -0.050 0.040 Uij
H(11) 1.226 -0.294 -0.082 0.040 Uij
H(12) 1.315 -0.443 0.164 0.043 Uij
H(13) 1.373 -0.435 0.045 0.043 Uij
H(14) 1.270 -0.496 0.074 0.043 Uij
H(15) 1.250 -0.027 0.337 0.032 Uij
H(16) 1.089 0.169 0.323 0.032 Uij
H(17) 0.883 0.188 0.284 0.037 Uij
H(18) 1.373 -0.505 0.431 0.028 Uij
H(19) 1.579 -0.374 0.194 0.038 Uij
H(20) 1.160 -0.359 0.520 0.042 Uij
H(21) 1.082 -0.241 0.462 0.042 Uij
H(22) 1.092 -0.369 0.425 0.042 Uij
H(23) 1.618 -0.636 0.276 0.049 Uij
H(24) 1.625 -0.599 0.391 0.049 Uij
H(25) 1.695 -0.553 0.291 0.049 Uij
H(26) 1.453 -0.207 0.084 0.042 Uij
H(27) 1.443 -0.117 0.174 0.042 Uij
H(28) 1.316 -0.111 0.132 0.042 Uij
H(29) 0.476 0.186 0.363 0.042 Uij
H(30) 0.599 0.052 0.059 0.033 Uij
H(31) 0.785 0.062 0.456 0.047 Uij
H(32) 0.689 0.198 0.454 0.047 Uij
H(33) 0.636 0.096 0.495 0.047 Uij
H(34) 0.339 0.269 0.194 0.055 Uij
H(35) 0.319 0.149 0.234 0.055 Uij
H(36) 0.368 0.162 0.114 0.055 Uij
H(37) 0.834 -0.008 -0.013 0.042 Uij
H(38) 0.867 -0.131 0.048 0.042 Uij
H(39) 0.941 -0.046 0.061 0.042 Uij
H(40) 0.768 -0.287 0.086 0.042 Uij
H(41) 0.789 -0.426 0.090 0.042 Uij
H(42) 0.882 -0.380 0.010 0.042 Uij
H(43) 0.954 -0.584 0.287 0.042 Uij
H(44) 1.079 -0.560 0.302 0.042 Uij
H(45) 1.074 -0.620 0.196 0.042 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 66 0.003 0.002 'International Tables'
Al 0 2 0.064 0.051 'International Tables'
N 0 4 0.006 0.003 'International Tables'
H 0 90 0.000 0.000 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Al(1) N(2) 68.9(1) yes
N(1) Al(1) C(32) 114.7(2) yes
N(1) Al(1) C(33) 114.1(2) yes
N(2) Al(1) C(32) 112.6(1) yes
N(2) Al(1) C(33) 117.4(2) yes
C(32) Al(1) C(33) 119.1(2) yes
Al(1) N(1) C(1) 91.4(2) yes
Al(1) N(1) C(2) 139.1(2) yes
C(1) N(1) C(2) 129.5(3) yes
Al(1) N(2) C(1) 91.4(2) yes
Al(1) N(2) C(5) 139.9(2) yes
C(1) N(2) C(5) 128.6(3) yes
N(1) C(1) N(2) 108.2(3) yes
N(1) C(1) C(8) 126.5(3) yes
N(2) C(1) C(8) 125.3(3) yes
N(1) C(2) C(3) 110.8(3) yes
N(1) C(2) C(4) 109.1(3) yes
C(3) C(2) C(4) 107.8(3) yes
N(2) C(5) C(6) 111.7(3) yes
N(2) C(5) C(7) 108.5(3) yes
C(6) C(5) C(7) 108.8(3) yes
C(1) C(8) C(9) 121.5(3) yes
C(1) C(8) C(13) 120.0(3) yes
C(9) C(8) C(13) 118.5(3) yes
C(8) C(9) C(10) 119.1(3) yes
C(8) C(9) C(14) 126.0(3) yes
C(10) C(9) C(14) 114.9(3) yes
C(9) C(10) C(11) 122.2(3) yes
C(10) C(11) C(12) 118.8(3) yes
C(11) C(12) C(13) 121.9(3) yes
C(8) C(13) C(12) 119.4(3) yes
C(8) C(13) C(23) 127.1(3) yes
C(12) C(13) C(23) 113.5(3) yes
C(9) C(14) C(15) 122.2(3) yes
C(9) C(14) C(19) 118.5(3) yes
C(15) C(14) C(19) 119.1(3) yes
C(14) C(15) C(16) 119.1(3) yes
C(14) C(15) C(20) 122.2(3) yes
C(16) C(15) C(20) 118.7(3) yes
C(15) C(16) C(17) 122.7(3) yes
C(16) C(17) C(18) 117.3(3) yes
C(16) C(17) C(21) 122.1(4) yes
C(18) C(17) C(21) 120.6(3) yes
C(17) C(18) C(19) 122.8(3) yes
C(14) C(19) C(18) 119.0(3) yes
C(14) C(19) C(22) 124.5(3) yes
C(18) C(19) C(22) 116.6(3) yes
C(13) C(23) C(24) 118.4(3) yes
C(13) C(23) C(28) 122.1(3) yes
C(24) C(23) C(28) 119.0(3) yes
C(23) C(24) C(25) 119.1(4) yes
C(23) C(24) C(29) 123.2(3) yes
C(25) C(24) C(29) 117.8(3) yes
C(24) C(25) C(26) 122.6(4) yes
C(25) C(26) C(27) 118.0(4) yes
C(25) C(26) C(30) 121.0(4) yes
C(27) C(26) C(30) 121.0(4) yes
C(26) C(27) C(28) 121.9(4) yes
C(23) C(28) C(27) 119.4(3) yes
C(23) C(28) C(31) 122.7(3) yes
C(27) C(28) C(31) 117.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Al(1) N(1) 1.922(3) yes
Al(1) N(2) 1.924(3) yes
Al(1) C(32) 1.953(4) yes
Al(1) C(33) 1.951(4) yes
N(1) C(1) 1.347(4) yes
N(1) C(2) 1.467(4) yes
N(2) C(1) 1.342(4) yes
N(2) C(5) 1.466(4) yes
C(1) C(8) 1.502(5) yes
C(2) C(3) 1.526(5) yes
C(2) C(4) 1.521(5) yes
C(5) C(6) 1.525(5) yes
C(5) C(7) 1.533(5) yes
C(8) C(9) 1.425(5) yes
C(8) C(13) 1.419(5) yes
C(9) C(10) 1.389(5) yes
C(9) C(14) 1.510(5) yes
C(10) C(11) 1.383(5) yes
C(11) C(12) 1.373(5) yes
C(12) C(13) 1.395(5) yes
C(13) C(23) 1.511(5) yes
C(14) C(15) 1.405(5) yes
C(14) C(19) 1.413(5) yes
C(15) C(16) 1.401(5) yes
C(15) C(20) 1.498(5) yes
C(16) C(17) 1.379(5) yes
C(17) C(18) 1.385(5) yes
C(17) C(21) 1.500(5) yes
C(18) C(19) 1.397(5) yes
C(19) C(22) 1.506(5) yes
C(23) C(24) 1.414(5) yes
C(23) C(28) 1.402(5) yes
C(24) C(25) 1.394(5) yes
C(24) C(29) 1.505(5) yes
C(25) C(26) 1.385(5) yes
C(26) C(27) 1.374(5) yes
C(26) C(30) 1.520(5) yes
C(27) C(28) 1.411(5) yes
C(28) C(31) 1.495(5) yes
