#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005846.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_7005846
loop_
_publ_author_name
'Brazeau, Allison L.'
'DiLabio, Gino A.'
'Kreisel, Kevin A.'
'Monillas, Wesley'
'Yap, Glenn P. A.'
'Barry, Seán T'
_publ_section_title
;
 Theoretical and experimental investigations of ligand exchange in
 guanidinate ligand systems for group 13 metals.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3297
_journal_page_last               3304
_journal_paper_doi               10.1039/b706044k
_journal_year                    2007
_chemical_formula_sum            'C18 H38 Al Cl N4'
_chemical_formula_weight         372.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.269(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.821(3)
_cell_length_b                   8.0375(13)
_cell_length_c                   15.060(3)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.79
_cell_volume                     2207.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0602P)²+0.8074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                2261
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706044k.txt
_cod_data_source_block           seab009
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2207.8(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7005846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 1.0000 0.54828(5) 0.2500 0.01932(13) Uani 1 2 d S . .
Cl Cl 1.0000 0.27540(5) 0.2500 0.03267(14) Uani 1 2 d S . .
N1 N 0.89503(5) 0.57270(11) 0.18569(6) 0.0221(2) Uani 1 1 d . . .
N2 N 0.98679(5) 0.68066(11) 0.14081(6) 0.0222(2) Uani 1 1 d . . .
C1 C 0.82101(6) 0.50650(14) 0.17740(8) 0.0256(2) Uani 1 1 d . . .
H1A H 0.7845 0.5940 0.1498 0.031 Uiso 1 1 calc R . .
C2 C 0.80693(6) 0.35210(15) 0.11648(8) 0.0304(3) Uani 1 1 d . . .
H2A H 0.8130 0.3802 0.0554 0.046 Uiso 1 1 calc R . .
H2B H 0.7569 0.3123 0.1114 0.046 Uiso 1 1 calc R . .
H2C H 0.8419 0.2647 0.1435 0.046 Uiso 1 1 calc R . .
C3 C 0.81162(7) 0.46379(19) 0.27234(10) 0.0411(3) Uani 1 1 d . . .
H3A H 0.8160 0.5653 0.3093 0.062 Uiso 1 1 calc R . .
H3B H 0.8496 0.3844 0.3020 0.062 Uiso 1 1 calc R . .
H3C H 0.7632 0.4141 0.2668 0.062 Uiso 1 1 calc R . .
C4 C 1.02347(6) 0.79544(14) 0.09073(8) 0.0251(2) Uani 1 1 d . . .
H4A H 0.9860 0.8762 0.0570 0.030 Uiso 1 1 calc R . .
C5 C 1.05458(8) 0.70300(17) 0.02062(9) 0.0370(3) Uani 1 1 d . . .
H5A H 1.0146 0.6487 -0.0241 0.055 Uiso 1 1 calc R . .
H5B H 1.0896 0.6188 0.0518 0.055 Uiso 1 1 calc R . .
H5C H 1.0796 0.7820 -0.0109 0.055 Uiso 1 1 calc R . .
C6 C 1.08256(7) 0.89364(15) 0.15772(9) 0.0326(3) Uani 1 1 d . . .
H6A H 1.0603 0.9549 0.2003 0.049 Uiso 1 1 calc R . .
H6B H 1.1057 0.9723 0.1237 0.049 Uiso 1 1 calc R . .
H6C H 1.1197 0.8168 0.1922 0.049 Uiso 1 1 calc R . .
C7 C 0.91377(6) 0.66329(13) 0.12192(7) 0.0221(2) Uani 1 1 d . . .
C8 C 0.86126(6) 0.74540(15) 0.04226(8) 0.0276(2) Uani 1 1 d . . .
H8A H 0.8173 0.6747 0.0212 0.033 Uiso 1 1 calc R . .
H8B H 0.8849 0.7583 -0.0092 0.033 Uiso 1 1 calc R . .
C9 C 0.83862(7) 0.91621(15) 0.07089(9) 0.0333(3) Uani 1 1 d . . .
H9A H 0.8090 0.9740 0.0171 0.050 Uiso 1 1 calc R . .
H9B H 0.8826 0.9820 0.0975 0.050 Uiso 1 1 calc R . .
H9C H 0.8098 0.9021 0.1164 0.050 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
N2 Al N2 112.79(6) 2_755 . ?
N2 Al N1 105.43(4) 2_755 . ?
N2 Al N1 67.94(4) . . ?
N2 Al N1 67.95(4) 2_755 2_755 ?
N2 Al N1 105.43(4) . 2_755 ?
N1 Al N1 168.65(6) . 2_755 ?
N2 Al Cl 123.60(3) 2_755 . ?
N2 Al Cl 123.60(3) . . ?
N1 Al Cl 95.68(3) . . ?
N1 Al Cl 95.68(3) 2_755 . ?
N2 Al C7 34.25(4) 2_755 2_755 ?
N2 Al C7 113.37(4) . 2_755 ?
N1 Al C7 139.04(4) . 2_755 ?
N1 Al C7 33.70(4) 2_755 2_755 ?
Cl Al C7 112.85(3) . 2_755 ?
N2 Al C7 113.37(4) 2_755 . ?
N2 Al C7 34.25(4) . . ?
N1 Al C7 33.69(4) . . ?
N1 Al C7 139.04(4) 2_755 . ?
Cl Al C7 112.85(3) . . ?
C7 Al C7 134.29(5) 2_755 . ?
C7 N1 C1 123.79(9) . . ?
C7 N1 Al 89.84(6) . . ?
C1 N1 Al 144.67(8) . . ?
C7 N2 C4 122.96(9) . . ?
C7 N2 Al 91.92(6) . . ?
C4 N2 Al 144.05(7) . . ?
N1 C1 C3 109.23(9) . . ?
N1 C1 C2 111.49(9) . . ?
C3 C1 C2 109.74(10) . . ?
N2 C4 C5 111.10(9) . . ?
N2 C4 C6 110.13(9) . . ?
C5 C4 C6 111.67(10) . . ?
N1 C7 N2 110.29(9) . . ?
N1 C7 C8 125.49(9) . . ?
N2 C7 C8 124.11(10) . . ?
N1 C7 Al 56.46(6) . . ?
N2 C7 Al 53.83(5) . . ?
C8 C7 Al 176.78(8) . . ?
C7 C8 C9 110.02(10) . . ?
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
Al N2 1.9225(10) 2_755 ?
Al N2 1.9226(10) . ?
Al N1 1.9841(9) . ?
Al N1 1.9841(9) 2_755 ?
Al Cl 2.1933(7) . ?
Al C7 2.3802(11) 2_755 ?
Al C7 2.3803(11) . ?
N1 C7 1.3205(14) . ?
N1 C1 1.4674(13) . ?
N2 C7 1.3404(13) . ?
N2 C4 1.4673(13) . ?
C1 C3 1.5225(17) . ?
C1 C2 1.5271(16) . ?
C4 C5 1.5213(16) . ?
C4 C6 1.5246(16) . ?
C7 C8 1.5057(15) . ?
C8 C9 1.5305(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Al N1 C7 109.14(7) 2_755 . . . ?
N2 Al N1 C7 0.37(6) . . . . ?
N1 Al N1 C7 56.32(6) 2_755 . . . ?
Cl Al N1 C7 -123.67(6) . . . . ?
C7 Al N1 C7 101.10(10) 2_755 . . . ?
N2 Al N1 C1 -87.56(13) 2_755 . . . ?
N2 Al N1 C1 163.67(14) . . . . ?
N1 Al N1 C1 -140.39(13) 2_755 . . . ?
Cl Al N1 C1 39.62(13) . . . . ?
C7 Al N1 C1 -95.60(14) 2_755 . . . ?
C7 Al N1 C1 163.29(16) . . . . ?
N2 Al N2 C7 -98.48(6) 2_755 . . . ?
N1 Al N2 C7 -0.37(6) . . . . ?
N1 Al N2 C7 -170.63(6) 2_755 . . . ?
Cl Al N2 C7 81.52(6) . . . . ?
C7 Al N2 C7 -135.81(7) 2_755 . . . ?
N2 Al N2 C4 68.32(12) 2_755 . . . ?
N1 Al N2 C4 166.43(14) . . . . ?
N1 Al N2 C4 -3.83(14) 2_755 . . . ?
Cl Al N2 C4 -111.69(12) . . . . ?
C7 Al N2 C4 30.98(14) 2_755 . . . ?
C7 Al N2 C4 166.79(17) . . . . ?
C7 N1 C1 C3 -160.07(11) . . . . ?
Al N1 C1 C3 40.16(17) . . . . ?
C7 N1 C1 C2 78.47(13) . . . . ?
Al N1 C1 C2 -81.29(15) . . . . ?
C7 N2 C4 C5 -101.49(12) . . . . ?
Al N2 C4 C5 94.30(15) . . . . ?
C7 N2 C4 C6 134.25(11) . . . . ?
Al N2 C4 C6 -29.96(17) . . . . ?
C1 N1 C7 N2 -168.99(9) . . . . ?
Al N1 C7 N2 -0.53(9) . . . . ?
C1 N1 C7 C8 14.65(17) . . . . ?
Al N1 C7 C8 -176.89(10) . . . . ?
C1 N1 C7 Al -168.46(11) . . . . ?
C4 N2 C7 N1 -170.25(10) . . . . ?
Al N2 C7 N1 0.55(9) . . . . ?
C4 N2 C7 C8 6.17(16) . . . . ?
Al N2 C7 C8 176.97(10) . . . . ?
C4 N2 C7 Al -170.80(12) . . . . ?
N2 Al C7 N1 -82.77(7) 2_755 . . . ?
N2 Al C7 N1 -179.38(10) . . . . ?
N1 Al C7 N1 -165.53(7) 2_755 . . . ?
Cl Al C7 N1 63.99(6) . . . . ?
C7 Al C7 N1 -116.01(6) 2_755 . . . ?
N2 Al C7 N2 96.61(8) 2_755 . . . ?
N1 Al C7 N2 179.38(10) . . . . ?
N1 Al C7 N2 13.86(9) 2_755 . . . ?
Cl Al C7 N2 -116.63(6) . . . . ?
C7 Al C7 N2 63.37(6) 2_755 . . . ?
N2 Al C7 C8 45.5(14) 2_755 . . . ?
N2 Al C7 C8 -51.1(14) . . . . ?
N1 Al C7 C8 128.3(14) . . . . ?
N1 Al C7 C8 -37.2(14) 2_755 . . . ?
Cl Al C7 C8 -167.7(14) . . . . ?
C7 Al C7 C8 12.3(14) 2_755 . . . ?
N1 C7 C8 C9 86.12(13) . . . . ?
N2 C7 C8 C9 -89.76(13) . . . . ?
Al C7 C8 C9 -40.4(14) . . . . ?
