#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034045.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_7034045
loop_
_publ_author_name
'Wu M, Melissa'
'Gill, Arran M.'
'Yunpeng, Lu'
'Falivene, Laura'
'Yongxin, Li'
'Ganguly, Rakesh'
'Cavallo, Luigi'
'García, Felipe'
_publ_section_title
;
 Synthesis, structural studies and ligand influence on the stability of
 aryl-NHC stabilised trimethylaluminium complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15166
_journal_page_last               15174
_journal_paper_doi               10.1039/c5dt00079c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H33 Al N2'
_chemical_formula_sum            'C24 H33 Al N2'
_chemical_formula_weight         376.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2013.10-0'
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9414(9)
_cell_length_b                   12.2109(5)
_cell_length_c                   8.0965(3)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.44
_cell_volume                     2268.11(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27611
_diffrn_reflns_theta_full        37.04
_diffrn_reflns_theta_max         37.04
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0552
_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)+(0.0724P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                3426
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00079c2.cif
_cod_data_source_block           fg48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034045--7034049.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7034045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.40023(2) 0.2500 1.19187(6) 0.01567(12) Uani 1 2 d S
C1 C 0.35129(6) 0.2500 0.97292(19) 0.0126(3) Uani 1 2 d S
C2 C 0.32296(7) 0.2500 0.7037(2) 0.0176(3) Uani 1 2 d S
H2 H 0.3249 0.2500 0.5865 0.021 Uiso 1 2 calc SR
C3 C 0.27408(7) 0.2500 0.7972(2) 0.0174(3) Uani 1 2 d S
H3 H 0.2350 0.2500 0.7584 0.021 Uiso 1 2 calc SR
C4 C 0.25254(6) 0.2500 1.09939(19) 0.0125(3) Uani 1 2 d S
C5 C 0.23351(5) 0.15002(10) 1.16254(14) 0.0157(2) Uani 1 1 d .
C6 C 0.25107(6) 0.04363(11) 1.08438(18) 0.0248(3) Uani 1 1 d .
H6A H 0.2382 -0.0173 1.1542 0.037 Uiso 1 1 calc R
H6B H 0.2936 0.0413 1.0727 0.037 Uiso 1 1 calc R
H6C H 0.2329 0.0374 0.9752 0.037 Uiso 1 1 calc R
C7 C 0.19646(5) 0.15254(11) 1.29905(15) 0.0201(2) Uani 1 1 d .
H7 H 0.1833 0.0853 1.3449 0.024 Uiso 1 1 calc R
C8 C 0.17815(7) 0.2500 1.3699(2) 0.0215(4) Uani 1 2 d S
C9 C 0.13738(8) 0.2500 1.5168(2) 0.0355(6) Uani 1 2 d S
H9A H 0.0980 0.2301 1.4804 0.053 Uiso 0.50 1 calc PR
H9B H 0.1366 0.3232 1.5665 0.053 Uiso 0.50 1 calc PR
H9C H 0.1510 0.1967 1.5986 0.053 Uiso 0.50 1 calc PR
C10 C 0.42941(7) 0.2500 0.75589(19) 0.0143(3) Uani 1 2 d S
C11 C 0.45667(5) 0.14978(11) 0.72700(14) 0.0176(2) Uani 1 1 d .
C12 C 0.42703(7) 0.04287(12) 0.76568(18) 0.0275(3) Uani 1 1 d .
H12A H 0.4181 0.0396 0.8840 0.041 Uiso 1 1 calc R
H12B H 0.4529 -0.0180 0.7361 0.041 Uiso 1 1 calc R
H12C H 0.3908 0.0374 0.7022 0.041 Uiso 1 1 calc R
C13 C 0.51295(6) 0.15209(13) 0.66138(15) 0.0234(3) Uani 1 1 d .
H13 H 0.5324 0.0849 0.6404 0.028 Uiso 1 1 calc R
C14 C 0.54123(7) 0.2500 0.6259(2) 0.0241(4) Uani 1 2 d S
C15 C 0.60090(9) 0.2500 0.5480(3) 0.0393(6) Uani 1 2 d S
H15A H 0.6251 0.1937 0.6004 0.059 Uiso 0.50 1 calc PR
H15B H 0.6191 0.3219 0.5634 0.059 Uiso 0.50 1 calc PR
H15C H 0.5973 0.2344 0.4297 0.059 Uiso 0.50 1 calc PR
C16 C 0.48402(8) 0.2500 1.1342(2) 0.0262(4) Uani 1 2 d S
H16A H 0.4918 0.1916 1.0542 0.039 Uiso 0.50 1 calc PR
H16B H 0.5072 0.2376 1.2341 0.039 Uiso 0.50 1 calc PR
H16C H 0.4945 0.3208 1.0857 0.039 Uiso 0.50 1 calc PR
C17 C 0.37863(6) 0.11286(12) 1.31005(16) 0.0239(3) Uani 1 1 d .
H17A H 0.3837 0.0501 1.2359 0.036 Uiso 1 1 calc R
H17B H 0.3378 0.1171 1.3455 0.036 Uiso 1 1 calc R
H17C H 0.4038 0.1038 1.4070 0.036 Uiso 1 1 calc R
N1 N 0.36955(5) 0.2500 0.81253(16) 0.0139(2) Uani 1 2 d S
N2 N 0.29200(5) 0.2500 0.96019(16) 0.0129(2) Uani 1 2 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'
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'
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
C16 Al1 C17 110.81(5) . 7_565
C16 Al1 C17 110.81(5) . .
C17 Al1 C17 114.48(9) 7_565 .
C16 Al1 C1 108.70(7) . .
C17 Al1 C1 105.83(5) 7_565 .
C17 Al1 C1 105.83(5) . .
N2 C1 N1 103.55(13) . .
N2 C1 Al1 126.68(11) . .
N1 C1 Al1 129.77(11) . .
C3 C2 N1 106.48(14) . .
C3 C2 H2 126.8 . .
N1 C2 H2 126.8 . .
C2 C3 N2 106.72(14) . .
C2 C3 H3 126.6 . .
N2 C3 H3 126.6 . .
C5 C4 C5 122.32(15) 7_565 .
C5 C4 N2 118.83(7) 7_565 .
C5 C4 N2 118.83(7) . .
C4 C5 C7 117.53(12) . .
C4 C5 C6 121.32(11) . .
C7 C5 C6 121.14(11) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C5 122.12(12) . .
C8 C7 H7 118.9 . .
C5 C7 H7 118.9 . .
C7 C8 C7 118.27(15) . 7_565
C7 C8 C9 120.84(8) . .
C7 C8 C9 120.84(8) 7_565 .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C11 122.75(15) . 7_565
C11 C10 N1 118.60(8) . .
C11 C10 N1 118.60(8) 7_565 .
C10 C11 C13 117.45(12) . .
C10 C11 C12 121.58(11) . .
C13 C11 C12 120.96(12) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C11 121.83(13) . .
C14 C13 H13 119.1 . .
C11 C13 H13 119.1 . .
C13 C14 C13 118.62(16) 7_565 .
C13 C14 C15 120.69(8) 7_565 .
C13 C14 C15 120.68(8) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Al1 C16 H16A 109.5 . .
Al1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Al1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Al1 C17 H17A 109.5 . .
Al1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Al1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C1 N1 C2 111.62(13) . .
C1 N1 C10 126.34(13) . .
C2 N1 C10 122.04(13) . .
C1 N2 C3 111.64(13) . .
C1 N2 C4 124.44(13) . .
C3 N2 C4 123.92(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C16 1.9780(19) .
Al1 C17 1.9914(14) 7_565
Al1 C17 1.9914(14) .
Al1 C1 2.0984(16) .
C1 N2 1.3641(19) .
C1 N1 1.365(2) .
C2 C3 1.353(2) .
C2 N1 1.385(2) .
C2 H2 0.9500 .
C3 N2 1.382(2) .
C3 H3 0.9500 .
C4 C5 1.3937(14) 7_565
C4 C5 1.3938(14) .
C4 N2 1.446(2) .
C5 C7 1.3947(17) .
C5 C6 1.5001(18) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.3863(16) .
C7 H7 0.9500 .
C8 C7 1.3864(16) 7_565
C8 C9 1.513(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.3941(14) .
C10 C11 1.3941(15) 7_565
C10 N1 1.448(2) .
C11 C13 1.3964(17) .
C11 C12 1.5049(19) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.3903(17) .
C13 H13 0.9500 .
C14 C13 1.3903(17) 7_565
C14 C15 1.507(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
